{ "cells": [ { "cell_type": "markdown", "id": "eacc0665", "metadata": {}, "source": [ "# Integration Demo\n", "\n", "Following is a step-by-step guide comparing the two integration approaches use in the GaussianNEGF package. All steps have been tested on a 20 core system with each step running in seconds except for the final IV step, which can take minutes.\n", "\n", "## System Setup\n", "\n", "We will be working with an ethane molecule:\n", "\"drawing\"\n", "\n", "**Basis set:** 6-31g(d,p) - C atoms will have 15 basis functions and H will have 5\n", "\n", "**Functional:** B3LYP Hydbrid functional\n", "\n", "For this system we will use a diagonal self energy matrix, with $\\Gamma_i=0.1$ ($\\Sigma_i = -0.05j$). Because this is an energy independent self-energy, we can first test the system using the `NEGF()` type object from the `scf.py` file.\n", "\n", "## Energy Independent Approach\n", "To set up the system lets first import the packages and initialize the ethane system:" ] }, { "cell_type": "code", "execution_count": 1, "id": "3c5ec527", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Calculation started at Wed Jan 22 22:49:45 2025\n", "Checkpoint not loaded, running full SCF...\n", "Done!\n", "ORBS:\n", "[1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4\n", " 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8]\n", "Expecting 18 electrons\n", "Actual: 18.000000000000032 electrons\n", "Charge is: 0\n", "Multiplicity is: 1\n", "Initial SCF energy: -79.83560168196276\n", "###################################\n", "[6 6 1 1 1 1 1 1]\n" ] } ], "source": [ "from gauNEGF.scf import NEGF\n", "from gauNEGF.density import *\n", "from gauNEGF.surfGBethe import *\n", "from matplotlib import pyplot as plt\n", "\n", "negf = NEGF(fn='ethane', func='b3lyp', basis='6-31g(d,p)', spin='r')\n", "print(negf.bar.ian)" ] }, { "cell_type": "markdown", "id": "396bde69", "metadata": {}, "source": [ "The gaussian interface `QCBinAr` object is stored in `negf.bar`.\n", "\n", "The atomic numbers for each atom are stored in `negf.bar.ian`, which are C, C, H, H, H, H, H, H\n", "\n", "Now we can attach the contacts to both carbon atoms:" ] }, { "cell_type": "code", "execution_count": 2, "id": "fefcf954", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Max imag sigma: 0.050000001\n" ] } ], "source": [ "negf.setSigma([1], [2], -0.05j)" ] }, { "cell_type": "markdown", "id": "3ccad7c4", "metadata": {}, "source": [ "And set the voltage to zero, setting the Fermi energy to the default value $\\left(\\frac{E_H + E_L}2\\right)$:" ] }, { "cell_type": "code", "execution_count": 3, "id": "60042028", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Setting initial Fermi energy between HOMO (-9.40 eV) and LUMO (2.91 eV)\n" ] } ], "source": [ "negf.setVoltage(0)" ] }, { "cell_type": "markdown", "id": "f7d0629f", "metadata": {}, "source": [ "Now let's run a quick NEGF-DFT job setting the convergence to $10^{-4}$ and the mixing factor to 0.05:" ] }, { "cell_type": "code", "execution_count": 4, "id": "e515ecc9", "metadata": { "scrolled": true }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Entering NEGF-SCF loop at: Wed Jan 22 22:50:09 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Bisection fermi search converged to 3.46E-05 in 18 iterations.\n", "Fermi Energy set to -9.31 eV\n", "Applying Damping value= 0.1\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.74E+00 | RMSDP: 5.04E-01\n", "SCF energy: -79.80041028376775\n", "Energy difference is: 3.519E-02\n", "\n", "Iteration 1:\n", "Bisection fermi search converged to 2.14E-04 in 18 iterations.\n", "Fermi Energy set to -9.36 eV\n", "Applying Damping value= 0.1\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.47E+00 | RMSDP: 4.54E-01\n", "SCF energy: -79.76875322525451\n", "Energy difference is: 3.166E-02\n", "\n", "Iteration 2:\n", "Bisection fermi search converged to 6.44E-04 in 18 iterations.\n", "Fermi Energy set to -9.39 eV\n", "Applying Damping value= 0.1\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.22E+00 | RMSDP: 4.08E-01\n", "SCF energy: -79.74029475352452\n", "Energy difference is: 2.846E-02\n", "\n", "Iteration 3:\n", "Bisection fermi search converged to -3.70E-04 in 18 iterations.\n", "Fermi Energy set to -9.41 eV\n", "Applying Damping value= 0.1\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.00E+00 | RMSDP: 3.67E-01\n", "SCF energy: -79.71461471298153\n", "Energy difference is: 2.568E-02\n", "\n", "Iteration 4:\n", "Bisection fermi search converged to 4.75E-04 in 16 iterations.\n", "Fermi Energy set to -9.44 eV\n", "Applying Pulay Coeff: [ 23.87223164+1.06125944e-12j -12.34101442-1.76722246e-12j\n", " -31.23002146+4.87360419e-13j 20.69880425+2.18602603e-13j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.80E+00 | RMSDP: 3.31E-01\n", "SCF energy: -79.48306718466952\n", "Energy difference is: 2.315E-01\n", "\n", "Iteration 5:\n", "Bisection fermi search converged to 7.47E-04 in 18 iterations.\n", "Fermi Energy set to -9.56 eV\n", "Applying Damping value= 0.1\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 6.53E-04 | RMSDP: 3.37E-04\n", "SCF energy: -79.4831861862868\n", "Energy difference is: -1.190E-04\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 28.740382432937622 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:50:14 2025\n", "Predicted HOMO: -9.64 eV , Predicted LUMO 2.71 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.814 eV | Occ = 1.000\n", "Energy = -276.809 eV | Occ = 1.000\n", "Energy = -20.787 eV | Occ = 1.000\n", "Energy = -17.060 eV | Occ = 0.999\n", "Energy = -12.186 eV | Occ = 0.999\n", "Energy = -12.186 eV | Occ = 0.999\n", "Energy = -9.866 eV | Occ = 0.978\n", "Energy = -9.643 eV | Occ = 0.953\n", "Energy = -9.643 eV | Occ = 0.953\n", "Energy = 2.728 eV | Occ = 0.008\n", "Energy = 4.435 eV | Occ = 0.014\n", "Energy = 4.589 eV | Occ = 0.002\n", "Energy = 4.589 eV | Occ = 0.002\n", "Energy = 5.019 eV | Occ = 0.004\n", "Energy = 5.019 eV | Occ = 0.004\n", "Energy = 6.143 eV | Occ = 0.006\n", "Energy = 13.585 eV | Occ = 0.002\n", "Energy = 14.410 eV | Occ = 0.001\n", "Energy = 14.410 eV | Occ = 0.001\n", "Energy = 16.195 eV | Occ = 0.004\n", "Energy = 16.195 eV | Occ = 0.004\n", "Energy = 17.791 eV | Occ = 0.005\n", "Energy = 23.704 eV | Occ = 0.002\n", "Energy = 23.704 eV | Occ = 0.002\n", "Energy = 24.128 eV | Occ = 0.001\n", "Energy = 24.568 eV | Occ = 0.001\n", "Energy = 24.568 eV | Occ = 0.001\n", "Energy = 26.590 eV | Occ = 0.005\n", "Energy = 28.972 eV | Occ = 0.011\n", "Energy = 35.675 eV | Occ = 0.000\n", "Energy = 35.675 eV | Occ = 0.000\n", "Energy = 38.882 eV | Occ = 0.027\n", "Energy = 45.690 eV | Occ = 0.000\n", "Energy = 45.690 eV | Occ = 0.000\n", "Energy = 50.656 eV | Occ = 0.000\n", "Energy = 55.684 eV | Occ = 0.000\n", "Energy = 55.706 eV | Occ = 0.000\n", "Energy = 56.680 eV | Occ = 0.000\n", "Energy = 56.681 eV | Occ = 0.000\n", "Energy = 56.829 eV | Occ = 0.000\n", "Energy = 56.829 eV | Occ = 0.000\n", "Energy = 62.387 eV | Occ = 0.000\n", "Energy = 62.387 eV | Occ = 0.000\n", "Energy = 63.362 eV | Occ = 0.002\n", "Energy = 68.304 eV | Occ = 0.000\n", "Energy = 68.304 eV | Occ = 0.000\n", "Energy = 73.038 eV | Occ = 0.000\n", "Energy = 74.367 eV | Occ = 0.000\n", "Energy = 77.358 eV | Occ = 0.000\n", "Energy = 77.358 eV | Occ = 0.000\n", "Energy = 80.561 eV | Occ = 0.000\n", "Energy = 80.562 eV | Occ = 0.000\n", "Energy = 87.576 eV | Occ = 0.000\n", "Energy = 90.045 eV | Occ = 0.000\n", "Energy = 92.682 eV | Occ = 0.001\n", "Energy = 92.682 eV | Occ = 0.000\n", "Energy = 96.986 eV | Occ = 0.001\n", "Energy = 96.987 eV | Occ = 0.000\n", "Energy = 117.568 eV | Occ = 0.003\n", "Energy = 124.470 eV | Occ = 0.004\n", "=========================\n" ] }, { "data": { "text/plain": [ "Text(0, 0.5, 'Total DFT Energy (eV)')" ] }, "execution_count": 4, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "nIter, neList, Elist = negf.SCF(1e-3, 0.1)\n", "# Plot convergence of DFT Energy\n", "plt.plot(nIter, Elist)\n", "plt.xlabel('Iteration Number')\n", "plt.ylabel('Total DFT Energy (eV)')" ] }, { "cell_type": "markdown", "id": "dc3db3b3", "metadata": {}, "source": [ "A quick check of the SCF run can be done by looking at the energy level occupation list printed at the end of the run. As can be seen, the Fermi energy ends up close to the HOMO energy, and the occupation of HOMO energy and below is close to 1.0 whereas all higher energy levels have occupations near 0.0. We can also look at the main diagonal of the density matrix to understand how the atomic orbitals are occupied, multiplying by 2 to account for spin:" ] }, { "cell_type": "code", "execution_count": 5, "id": "eefea5bb", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "Text(0.5, 1.0, '$\\\\mathbb{Im}\\\\left[\\\\rho_{ii}\\\\right]$')" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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ZQ1dZFudkOSss+m/HqEt0fFo/hchqryPLj5zekreXh8FPZWVluuSSS7KPkTuXNXSVZXFOlrMAa1g/4VjtdWT5keMaZ1oAoEjQfztGXQAgOt3twSUOxwQAAAAAOWPTAgAAAKCgsWkpEqlUSuXl5SovL1cqlYp6OF5yWUNXWRbnZDkLsIb1E47VXkeWHzmu2bk6B11qaWmJegjec1lDV1kW52Q5C7CG9ROO1V5Hlh85LrFpKRJVVVX64IMPso+RO5c1dJVlcU6WswBrWD/hWO11ZPmR4xp3DwOAIkH/7Rh1AYDocPcwAAAAACbw8rAisX37dt16662SpMsuu0wVFRURj8g/LmvoKsvinCxnAZK03+zH2n38/tyzIhpJeKyfcKz2OrL8yHGNl4d14vMHBsnfg0MqlVJ1dbUkKZlMKpFIOMm1dHB1WUNXWRbnZDkrLJ/6r0u+1YW+ip2s9jqy/MjpLd3twZxpKRJlZWWaNm1a9jFy57KGrrIszslyFmAN6yccq72OLD9yXONMSycsnWmJiqXfCAK+86n/uuRbXeirACzhQnwAAAAAJrBpAQAAAFDQ2LQUiVQqpf79+6t///5KpVJRD8dLLmvoKsvinCxnAdawfsKx2uvI8iPHNTtX56BL9fX1UQ/Bey5r6CrL4pwsZwHWsH7CsdrryPIjxyU2LUWiqqpKb7/9dvYxcueyhq6yLM7JchY6Nm/ePM2bN0/vv/++JGns2LG65pprdMYZZ0Q7MHSJ9ROO1V5Hlh85rrFpKRIlJSUaNWpU1MPwmssausqyOCfLWejYsGHDNHfuXI0aNUpBEOjuu+/WOeeco1dffVVjx46NenjoBOsnHKu9jiw/clxj0wIA8NrZZ5/d7uMbbrhB8+bN04oVK9i0AIARbFqKxI4dOzR//nxJ0ne/+12Vl5dHPCL/uKyhqyyLc7Kcha61trbqgQceUCqV0qRJkzr8mnQ6rXQ6nf24oaHB1fDwOayfcKz2OrL8yHGNN5fshKU3l0ylUqqurpYkJZNJJRIJJ7mW3gTNZQ1dZVmck+WssHzqv7lavXq1Jk2apObmZlVXV2vBggU688wzO/za6667TnPmzNnleV/qQl/FTlZ7HVl+5PSW7h6bONNSJEpLS/X1r389+xi5c1lDV1kW52Q5C7s3evRorVq1SvX19XrwwQc1bdo0LV++XGPGjNnla2trazVr1qzsxw0NDRo+fLjL4eL/Yf2EY7XXkeVHjmucaemEpTMtUbH0G0HAdz7137CmTJmiAw44QL/61a+6/Frf6kJfBWBJd3swby4JADAnk8m0u24FAOA3Xh4GAPBabW2tzjjjDI0YMULbtm3TggULtGzZMj355JNRDw0A0Es401IkGhsbNXToUA0dOlSNjY1RD8dLLmvoKsvinCxnoWNbtmzRP//zP2v06NE6+eST9dJLL+nJJ5/UKaecEvXQ0AXWTzhWex1ZfuS4xpmWIhEEgT788MPsY+TOZQ1dZVmck+UsdOyOO+6IegjoIdZPOFZ7HVl+5LjGpqVIVFZW6tVXX80+Ru5c1tBVlsU5Wc4CrGH9hGO115HlR45r3D2sE9w9LDzucgMUDp/6r0u+1YW+CsAS7h4GAAAAwAReHlYkduzYod///veSpKlTp6q8vDziEfnHZQ1dZVmck+UswBrWTzhWex1ZfuS4xsvDOmHp5WGpVErV1dWSpGQyqUQi4STX0ssYXNbQVZbFOVnOCsun/uuSb3Whr2Inq72OLD9yekt3ezBnWopEaWmpzjzzzOxj5M5lDV1lWZyT5SzAGtZPOFZ7HVl+5LjGmZZOWDrTEhVLvxEEfOdT/3XJt7rQVwFYwoX4AAAAAExg0wIAAACgoLFpKRKNjY0aNWqURo0apcbGxqiH4yWXNXSVZXFOlrMAa1g/4VjtdWT5keMaF+IXiSAItHbt2uxj5M5lDV1lWZyT5SzAGtZPOFZ7HVl+5LjGpqVIVFZW6tlnn80+Ru5c1tBVlsU5Wc4CrGH9hGO115HlR45r3D2sE9w9LDzucgMUDp/6r0u+1YW+CsAS7h4GAAAAwAReHlYkWlpatHDhQknSeeedp7IyfvS5cllDV1kW52Q5C7CG9ROO1V5Hlh85rvHysE5YenlYKpVSdXW1JCmZTCqRSDjJtfQyBpc1dJVlcU6Ws8Lyqf+65Ftd6KvYyWqvI8uPnN7S3R5sY+uFLpWUlOiEE07IPkbuXNbQVZbFOVnOAqxh/YRjtdeR5UeOa5xp6YSlMy1RsfQbQcB3PvVfl3yrC30VgCVciA8AAADABDYtAAAAAAoam5Yi0dTUpMMPP1yHH364mpqaoh6Ol1zW0FWWxTlZzgKsYf2EY7XXkeVHjmtciF8kMpmM/vrXv2YfI3cua+gqy+KcLGcB1rB+wrHa68jyI8c1Ni1ForKyUk899VT2MXLnsoausizOyXIWYA3rJxyrvY4sP3Jcy+nuYdddd53mzJnT7rnRo0drzZo13Q706S4t3D0sPO5yAxQOn/qvS77Vhb4KwJK8vU/L2LFjtXjx4v/5BkbeZRMAAABAYcp5x1FWVqZ99tknH2NBHrW0tOjJJ5+UJJ122mlsNnvAZQ1dZVmck+UswBrWTzhWex1ZfuS4lvMs3nnnHQ0ZMkSVlZWaNGmS6urqNGLEiHyMDb0onU7ry1/+siQpmUya+QfskssausqyOCfLWYA1rJ9wrPY6svzIcS2nWUycOFF33XWXRo8erY0bN2rOnDk67rjj9Prrr6tv374d/p10Oq10Op39uKGhIdyI0SMlJSWaMGFC9jFy57KGrrIszslyFmAN6yccq72OLD9yXMvpQvzP+/TTT7Xvvvvq5ptv1oUXXtjh13R08b4kLy545EL88LhgFCgcvl1w7opvdaGvArCkuz041Parf//+Ouigg7R27drdfk1tba3q6+uzf9avXx8mEgAAAECRCbVpSSaTevfddzV48ODdfk08Hle/fv3a/QEAAACA7spp03LllVdq+fLlev/99/X888/rvPPOU2lpqb75zW/ma3zoJU1NTZo8ebImT56spqamqIfjJZc1dJVlcU6WswBrWD/hWO11ZPmR41pOF+J/8MEH+uY3v6l//OMfGjhwoI499litWLFCAwcOzNf40EsymYyef/757GPkzmUNXWVZnJPlLMAa1k84VnsdWX7kuJbTpuXee+/N1ziQZ/F4XAsXLsw+Ru5c1tBVlsU5Wc4CrGH9hGO115HlR45roe4e1hM+3aWFu4eFx11ugMLhU/91ybe60FcBWOLk7mEAAAAAkG823iITXWptbdUzzzwjSTruuONUWloa8Yj847KGrrIszslyFmAN6yccq72OLD9yXOPlYZ2w9PKwVCql6upqSZ/dqjqRSDjJtfQyBpc1dJVlcU6Ws8Lyqf+65Ftd6KvYyWqvI8uPnN7S3R7MmZYiEYvFNGbMmOxj5M5lDV1lWZyT5SzAGtZPOFZ7HVl+5LjGmZZOWDrTEhVLvxEEfOdT/3XJt7rQVwFYwoX4AAAAAExg0wIAAACgoLFpKRJNTU065ZRTdMopp6ipqSnq4XjJZQ1dZVmck+UswBrWTzhWex1ZfuS4xoX4RSKTyWjx4sXZx8idyxq6yrI4J8tZgDWsn3Cs9jqy/MhxjU1LkYjH47rnnnuyj5E7lzV0lWVxTpazAGtYP+FY7XVk+ZHjGncP6wR3DwuPu9wAhcOn/uuSb3WhrwKwhLuHAQAAADCBl4cVidbWVr3yyiuSpCOPPFKlpaURj8g/LmvoKsvinCxnAdawfsKx2uvI8iPHNTYtRaK5uVnHHHOMJCmZTCqRSEQ8Iv+4rKGrLItzspwFWMP6CcdqryPLjxzX2LQUiVgspn333Tf7GLlzWUNXWRbnZDkLsIb1E47VXkeWHzmusWkpEn369NH7778f9TC85rKGrrIszslyFmAN6yccq72OLD9yXONCfACA1+rq6nT00Uerb9++GjRokM4991y99dZbUQ8LANCL2LQAALy2fPlyzZw5UytWrNCiRYu0Y8cOnXrqqUqlUlEPDQDQS9i0FInm5made+65Ovfcc9Xc3Bz1cLzksoausizOyXIWOvbEE09o+vTpGjt2rMaPH6+77rpL69at08qVK6MeGrrA+gnHaq8jy48c17impUi0trbq4Ycfzj5G7lzW0FWWxTlZzkL31NfXS5L23HPPDj+fTqeVTqezHzc0NDgZF3bF+gnHaq8jy48c19i0FImKigrNnz8/+xi5c1lDV1kW52Q5C13LZDK6/PLLNXnyZB166KEdfk1dXZ3mzJnjeGToCOsnHKu9jiw/clyLBUEQuAxsaGhQTU2N6uvr1a9fP5fROdtv9mO7PPf+3LMiGIm/Pl9D6gdEx6f+21MXX3yxHn/8cT377LMaNmxYh1/T0ZmW4cOHe1MX+ioAS7p7bOJMCwDAhEsvvVSPPvqonn766d1uWCQpHo8rHo87HBkAICw2LUUik8nozTfflCQdcsghKinhHgy5cllDV1kW52Q5Cx0LgkD/9m//poULF2rZsmUaOXJk1ENCN7F+wrHa68jyI8c1Ni1FoqmpKfv67mQyqUQiEfGI/OOyhq6yLM7JchY6NnPmTC1YsEAPP/yw+vbtq02bNkmSampqVFVVFfHo0BnWTzhWex1ZfuS4xqaliAwYMCDqIXjPZQ1dZVmck+Us7GrevHmSpBNPPLHd83feeaemT5/ufkDICesnHKu9jiw/clxi01IkEomEtm7dGvUwvOayhq6yLM7JchY65vh+MuhFrJ9wrPY6svzIcc3Gi9wAAAAAmMWmBQAAAEBBY9NSJJqbmzV16lRNnTpVzc3NUQ/HSy5r6CrL4pwsZwHWsH7CsdrryPIjxzXeXLITlt5cMpVKqbq6WpLbO0lYehM0lzV0lWVxTpazwvKp/7rkW13oq9jJaq8jy4+c3sKbS6KdiooK/fznP88+Ru5c1tBVlsU5Wc4CrGH9hGO115HlR45rnGnphKUzLVGx9BtBwHc+9V+XfKsLfRWAJd3twVzTAgAAAKCg8fKwIpHJZLRu3TpJ0ogRI1RSwn41Vy5r6CrL4pwsZwHWsH7CsdrryPIjxzU2LUWiqalJI0eOlOTHRVmFyGUNXWVZnJPlLMAa1k84VnsdWX7kuMampYj06dMn6iF4z2UNXWVZnJPlLMAa1k84VnsdWX7kuMSmpUgkEgmlUqmoh+E1lzV0lWVxTpazAGtYP+FY7XVk+ZHjmo0XuQEAAAAwi00LAAAAgILGpqVIpNNpzZgxQzNmzFA6nY56OF5yWUNXWRbnZDkLsIb1E47VXkeWHzmu8eaSnbD05pKpVErV1dWS3N5JwtKboLmsoassi3OynBWWT/3XJd/qQl/FTlZ7HVl+5PSW7vZgLsQvEuXl5br++uuzj5E7lzV0lWVxTpazAGtYP+FY7XVk+ZHjGmdaOmHpTEtULP1GEPCdT/3XJd/qQl8FYEl3ezDXtAAAAAAoaLw8rEgEQaCPPvpIkjRgwADFYrGIR+QflzV0lWVxTpazAGtYP+FY7XVk+ZHjGpuWItHY2KhBgwZJ8uOirELksoausizOyXIWYA3rJxyrvY4sP3Jc4+VhAAAAAAoaZ1qKRCKRkON7LpjjsoausizOyXIWYA3rJxyrvY4sP3Jc40wLAAAAgILGpgUAAABAQWPTUiTS6bQuv/xyXX755Uqn01EPx0sua+gqy+KcLGcB1rB+wrHa68jyI8c13lyyE5beXDKVSqm6ulqS2ztJWHoTNJc1dJVlcU6Ws8Lyqf+65Ftd6KvYyWqvI8uPnN7S3R4c6kL8uXPnqra2VpdddpluueWWMN8KeVZeXq4f/OAH2cfIncsausqyOCfLWYA1rJ9wrPY6svzIca3HZ1peeuklfeMb31C/fv100kkndXvT4tNvtCydaYmKpd8IAr7zqf+65Ftd6KsALOluD+7RNS3JZFJTp07Vr3/9a+2xxx49HiQAAAAAdKVHm5aZM2fqrLPO0pQpU7r82nQ6rYaGhnZ/4F4QBEqlUkqlUibv3e2Cyxq6yrI4J8tZgDWsn3Cs9jqy/MhxLedrWu6991698soreumll7r19XV1dZozZ07OA0Pvamxs9OqirELksoausizOyXIWYA3rJxyrvY4sP3Jcy+lMy/r163XZZZfp97//vSorK7v1d2pra1VfX5/9s379+h4NFAAAAEBxyulMy8qVK7VlyxYdeeSR2edaW1v19NNP6z//8z+VTqdVWlra7u/E43HF4/HeGS16rE+fPkomk9nHyJ3LGrrKsjgny1mANayfcKz2OrL8yHEtp03LySefrNWrV7d77tvf/rYOPvhgXX311btsWFA4YrGYmdODUXFZQ1dZFudkOQuwhvUTjtVeR5YfOa7ltGnp27evDj300HbPJRIJ7bXXXrs8DwAAAAC9oUd3D4N/tm/frh/+8If64Q9/qO3bt0c9HC+5rKGrLItzspwFWMP6CcdqryPLjxzXevzmkj3l05t4WXpzyVQqFcmdJCy9CZrLGrrKsjgny1lh+dR/XfKtLvRV7GS115HlR05v6W4PzvmWx/BTWVmZLrvssuxj5M5lDV1lWZyT5SzAGtZPOFZ7HVl+5LjGmZZOWDrTEhVLvxEEfOdT/3XJt7rQVwFY0t0ezDUtAAAAAAoamxYAAAAABY1NS5FIpVKKxWKKxWJKpVJRD8dLLmvoKsvinCxnAdawfsKx2uvI8iPHNTYtAAAAAAqanVsKoFN9+vTRli1bso+RO5c1dJVlcU6WswBrWD/hWO11ZPmR4xqbliIRi8U0cODAqIfhNZc1dJVlcU6WswBrWD/hWO11ZPmR4xovDwMAAABQ0DjTUiS2b9+um266SZJ01VVXqaKiIuIR+cdlDV1lWZyT5SzAGtZPOFZ7HVl+5LjGm0t2wtKbS6ZSKVVXV0uSksmkEomEk1xLb4LmsoausizOyXJWWD71X5d8qwt9FTtZ7XVk+ZHTW7rbgznTUiTKysr0ne98J/sYuXNZQ1dZFudkOQuwhvUTjtVeR5YfOa5xpqUTls60RMXSbwQB3/nUf13yrS70VQCWdLcHcyE+AAAAgILGpgUA4LWnn35aZ599toYMGaJYLKaHHnoo6iEBAHoZm5YikUqllEgklEgklEqloh6Ol1zW0FWWxTlZzkLHUqmUxo8fr9tuuy3qoSBHrJ9wrPY6svzIcc3O1TnoUmNjY9RD8J7LGrrKsjgny1nY1RlnnKEzzjgj6mGgh1g/4VjtdWT5keMSm5YiUVVVpffeey/7GLlzWUNXWRbnZDkLvSOdTiudTmc/bmhoiHA0xY31E47VXkeWHzmusWkpEiUlJdpvv/2iHobXXNbQVZbFOVnOQu+oq6vTnDlzoh4GxPoJy2qvI8uPHNe4pgUAUFRqa2tVX1+f/bN+/fqohwQA6AJnWorEjh07shepzpw5U+Xl5RGPyD8ua+gqy+KcLGehd8TjccXj8aiHAbF+wrLa68jyI8c13lyyE5beXDKVSqm6ulqSlEwmlUgknORaehM0lzV0lWVxTpazwvKp//ZULBbTwoULde6553b77/hWF/oqdrLa68jyI6e3dLcHc6alSJSWluqf/umfso+RO5c1dJVlcU6Ws9CxZDKptWvXZj9+7733tGrVKu25554aMWJEhCNDV1g/4VjtdWT5keMaZ1o6YelMS1Qs/UYQ8J1P/TcXy5Yt00knnbTL89OmTdNdd93V5d/3rS70VQCWcKYFAFAUTjzxRDn+/RsAwDHuHgYAAACgoLFpKRKpVEoDBw7UwIEDlUqloh6Ol1zW0FWWxTlZzgKsYf2EY7XXkeVHjmu8PKyIfPTRR1EPwXsua+gqy+KcLGcB1rB+wrHa68jyI8clNi1FoqqqSq+//nr2MXLnsoausizOyXIWYA3rJxyrvY4sP3JcY9NSJEpKSjR27Nioh+E1lzV0lWVxTpazAGtYP+FY7XVk+ZHjGte0AAAAAChonGkpEjt27Mi+X8H06dNVXl4e7YA85LKGrrIszslyFmAN6yccq72OLD9yXOPNJTth6c0lU6mUqqurJX327tGJRMJJrqU3QXNZQ1dZFudkOSssn/qvS77Vhb6Knaz2OrL8yOktvLkk2iktLdU555yTfYzcuayhqyyLc7KcBVjD+gnHaq8jy48c1zjT0glLZ1qiYuk3goDvfOq/LvlWF/oqAEu624O5EB8AAABAQWPTAgAAAKCgsWkpEo2Njdpvv/203377qbGxMerheMllDV1lWZyT5SzAGtZPOFZ7HVl+5LjGhfhFIggC/fd//3f2MXLnsoausizOyXIW0BsK6ZoY1k84VnsdWX7kuMampUhUVlbqxRdfzD5G7lzW0FWWxTlZzgKsYf2EY7XXkeVHjmtsWopEaWmpjj766KiH4TWXNXSVZXFOlrMAa1g/4VjtdWT5keMa17QAAAAAKGicaSkSLS0tuu+++yRJF1xwgcrK+NHnymUNXWVZnJPlLMAa1k84VnsdWX7kuMabS3bC0ptLplIpVVdXS5KSyaQSiYST3EK64DMslzV0lWVxTpazwvKp/7rkW13C9tVC6ss+rZ9CZLXXkeVHTm/pbg+2sfVCl0pKSjRlypTsY+TOZQ1dZVmck+UswBrWTzhWex1ZfuS4xpmWTlg60xKVQvqNHlDsfOq/LvlWF0tnWgCguz3YzvYLAAAAgElsWgAAAAAUNDYtRaKxsVFjx47V2LFj1djYGPVwvOSyhq6yLM7JchZgDesnHKu9jiw/clzjQvwiEQSB/va3v2UfI3cua+gqy+KcLGcB1rB+wrHa68jyI8c1Ni1ForKyUkuXLs0+Ru5c1tBVlsU5Wc4CrGH9hGO115HlR45r3D2sE9w9LDzuUgMUDp/6r0u+1YW7hwGwhLuHAQAAADAhp03LvHnzNG7cOPXr10/9+vXTpEmT9Pjjj+drbOhFLS0teuihh/TQQw+ppaUl6uF4yWUNXWVZnJPlLMAa1k84VnsdWX7kuJbTy8MeeeQRlZaWatSoUQqCQHfffbduuukmvfrqqxo7dmy3vodPp+EtvTwslUqpurpakpRMJpVIJJzkWnoZgssausqyOCfLWWH51H9d8q0ull4e5tP6KURWex1ZfuT0lu724JwuxD/77LPbfXzDDTdo3rx5WrFiRbc3LYhGSUmJvvjFL2YfI3cua+gqy+KcLGcB1rB+wrHa68jyI8e1Ht89rLW1VQ888IBSqZQmTZq0269Lp9NKp9PZjxsaGnoaiRCqqqr03HPPRT0Mr7msoassi3OynAVYw/oJx2qvI8uPHNdy3n6tXr1a1dXVisfjuuiii7Rw4UKNGTNmt19fV1enmpqa7J/hw4eHGjAAAACA4pLzpmX06NFatWqV/vKXv+jiiy/WtGnTsm9g05Ha2lrV19dn/6xfvz7UgAEAAAAUl5w3LRUVFTrwwAN11FFHqa6uTuPHj9ett96626+Px+PZu43t/AP3mpqadPTRR+voo49WU1NT1MPxkssausqyOCfLWYA1rJ9wrPY6svzIca3H17TslMlk2l2zgsKUyWT08ssvZx8jdy5r6CrL4pwsZwHWsH7CKaRe15t3pSukefmYZXVd5bRpqa2t1RlnnKERI0Zo27ZtWrBggZYtW6Ynn3wyX+NDL4nH43r00Uezj5E7lzV0lWVxTpazAGtYP+FY7XVk+ZHjWk7v03LhhRdqyZIl2rhxo2pqajRu3DhdffXVOuWUU7od6NP98C29T0tUCun9AIBi51P/dcm3ulh6nxbYwb8r9FRe3qfljjvuCD0wAAAAAMhF6Gta4IfW1lb9+c9/liR96UtfUmlpacQj8o/LGrrKsjgny1mANayfcKz2OrL8yHGNTUuRaG5u1qmnnipJSiaTSiQSEY/IPy5r6CrL4pwsZwHWsH7CsdrryPIjxzU2LUWipKRE48ePzz5G7lzW0FWWxTlZzgKsYf2EY7XXkeVHjmtsWopEVVWVVq1aFfUwvOayhq6yLM7JchZgDesnHKu9jiw/clyzs/0CAAAAYBJnWgAAQNHL5Za93N4XcI8zLUWiqalJJ554ok488UQ1NTVFPRwvuayhqyyLc7KcBVjD+gnHaq8jy48c1zjTUiQymYyWL1+efYzcuayhqyyLc7KcBVjD+gnHaq8jy48c19i0FIl4PK77778/+xi5c1lDV1kW52Q5C7CG9ROO1V5Hlh85rrFpKRJlZWU6//zzox6G11zW0FWWxTlZzgJ25/PXWEh+XGfB+gnHaq8jy48c17imBQAAAEBB40xLkWhtbdWKFSskSV/4whdUWloa8Yj847KGrrIszslyFmAN6yccq72OLD9yXGPTUiSam5t17LHHSpKSyaQSiUTEI/KPyxq6yrI4J8tZ6Nxtt92mm266SZs2bdL48eP1y1/+Usccc0zUw0InWD/hWO11XWX15i2nC2levuW4xqalSMRiMR144IHZx8idyxq6yrI4J8tZ2L377rtPs2bN0u23366JEyfqlltu0Wmnnaa33npLgwYNinp42A3WTzhWex1ZfuS4xqalSPTp00fvvPNO1MPwmssausqyOCfLWdi9m2++WTNmzNC3v/1tSdLtt9+uxx57TL/97W81e/bsiEfXc9bfxJD1E47VXkeWHzmusWkBAHht+/btWrlypWpra7PPlZSUaMqUKXrhhRciHFnHrG9E8s3XO6VZYvHfMP+uCh+bFgCA1z766CO1trZq7733bvf83nvvrTVr1uzy9el0Wul0OvtxQ0ND3seIaFj8z3WxifpnGHU+/gebliLR3Nysr33ta5KkP/zhD6qsrIx4RP5xWUNXWRbnZDkLvaOurk5z5szp1e+5u9/SdvQfno7+07O7v9/R13b3uY6+7+6+Z1Tarp/XD/mOYmUV2c/lUj+p+3PNpda7+w9rLl+bT7nWL8y42mat6aDX9eZ8o8gaq457eD6ylq7ZooHn/SD788rnzyrf/y5cYtNSJFpbW/WnP/0p+xi5c1lDV1kW52Q5Cx0bMGCASktLtXnz5nbPb968Wfvss88uX19bW6tZs2ZlP25oaNDw4cPzPk7squ36GT76X+TzJcNR/KfPZf2s9tWosoJMJm8/L0vrqi02LUWioqJCd955Z/Yxcueyhq6yLM7JchY6VlFRoaOOOkpLlizRueeeK0nKZDJasmSJLr300l2+Ph6PKx6POx4lOtJ2/Vz7Bv8lyZXL+lntq1FkXfnAXxUrzd/Pq+2cpk79isrLy/OW5RIdokiUl5dr+vTpUQ/Day5r6CrL4pwsZ2H3Zs2apWnTpmnChAk65phjdMsttyiVSmXvJobC1Hb9XNfBS1bQOZf1s9pXo8i6bo2dn5VLbFoAAN674IILtHXrVl1zzTXatGmTDj/8cD3xxBO7XJwPAPATm5Yi0draqtWrV0uSDjvsMJWWlkY8Iv+4rKGrLItzspyFzl166aUdvhwMhavt+gkyrYqVsH5y4bJ+VvtqFFnbN/9d5QP3zdvPy+pxiU1LkWhubtYRRxwhSUomk0okEhGPyD8ua+gqy+KcLGehcPlw551CxPoJp239hl/xoGIV+fvPqdW+GlVWPn9eVtcVm5YiEYvFNGTIkOxj5M5lDV1lWZyT5SzAGtZPOG3rl+9bRFntq1FkbW5ozuvPy+q6YtNSJPr06aMNGzZEPQyvuayhqyyLc7KcBVjTm+unGM92ta1fR++9ka+sfCPLjxzX2LQAABCxYvwPd3dQFxQL/q13rSTqAQAAAABAZ9i0FInm5madf/75Ov/889Xc3Bz1cLzksoausizOyXIWYA3rJ5y29QtatjvLstRXLWZZXVexIAgCl4ENDQ2qqalRfX29+vXr5zI6Zx29PtTX03epVErV1dWS3N5J4vM19LV+ktsausqyOCfLWWH51H9dymddou6BUed3JYr1k8ux3af6Db/iQZVUVGY/9/7cs3r1/zFW+6rFLJ+OS1L3ezDXtBSJiooK/ed//mf2MXLnsoausizOyXIWYA3rJ5y29fvJ+/n9L53Vvmoxy+q64kxLJyydaYlKof+WCigmPvVflzjTUlysHts7+llbnSts4UwLAABAkWAzAuvYtBSJTCajd999V5J0wAEHqKSEezDkymUNXWVZnJPlLMAa1k84VnsdWX7kuMampUg0NTXpoIMOkuTHRVmFyGUNXWVZnJPlLMAa1k84VnsdWX7kuMampYjU1NREPQTvuayhqyyLc7KcBVjD+gnHaq8jy48cl9i0FIlEIqFPP/006mF4zWUNXWVZnJPlLCBXhX6dA+snHKu9jiw/clyz8SI3AAAAAGaxaQEAAABQ0Ni0FIl0Oq3p06dr+vTpSqfTUQ/HSy5r6CrL4pwsZwHWsH7CsdrryPIjxzXeXLITlt6UKZVKqbq6WpLbO0lYemMzlzV0lWVxTpazwvKp/7pk+c0lC10U66eYju29OVerfdVilk/HJYk3l8TnlJeX6yc/+Un2MXLnsoausizOyXIWYA3rJxyrvY4sP3Jc40xLJyz9NiYq/JYRKBw+9V+XONNSXIrp2F5Mc4W/utuDuaYFAAAAQEHj5WFFIpPJaOPGjZKkwYMHq6SE/WquXNbQVZbFOVnOAqxh/YRjtdeR5UeOa2xaikRTU5OGDRsmyY+LsgqRyxq6yrI4J8tZgDWsn3Cs9jqy/MhxjU1LESkr48cdlssausqyOCfLWYA1rJ9wrPY6svzIccnejNChRCKhHTt2RD0Mr7msoassi3OynAVYw/oJx2qvI8uPHNdsvMgNAAAAgFlsWgAAAAAUNDYtRSKdTmvmzJmaOXOm0ul01MPxkssausqyOCfLWYA1rJ9wrPY6svzIcY03l+yEpTdlSqVSqq6uluT2ThKW3ljNZQ1dZVmck+WssHzqvy7x5pLRiWL9FNOxvTfnarWvWszy6bgkdb8HcyF+kSgvL9e1116bfYzcuayhqyyLc7KcBVjD+gnHaq8jy48c13I601JXV6f/+q//0po1a1RVVaUvfvGL+vGPf6zRo0d3O7A3fqPl6jdXln4b05bL3/zxW0agcHCmpWOcaSkuVo/tHSmmucJf3e3BOV3Tsnz5cs2cOVMrVqzQokWLtGPHDp166qlKpVKhBwwAAAAAHcnp5WFPPPFEu4/vuusuDRo0SCtXrtTxxx/fqwND7wqCQPX19dnHsVgs4hH5p20Na2pq8lpDV1kW52Q5C7CG9ROO1V5Hlh85roW6pmVnQfbcc8/dfk06nW5354KGhoYwkeihxsZG7bHHHpKk4Vc8qFhFZcQj8k/bGub7wjZXWRbnZDkL/uGlOJ1j/YRjtdeR5UeOaz2+5XEmk9Hll1+uyZMn69BDD93t19XV1ammpib7Z/jw4T2NBAAAAFCEenymZebMmXr99df17LPPdvp1tbW1mjVrVvbjhoYGNi4R6NOnj7Zv3y5JOvA/nox4NH5qW8OysvzeeM9VlsU5Wc4CrGH9hGO115HlR45rPZrJpZdeqkcffVRPP/20hg0b1unXxuNxxePxHg0OvScWi2Vve2fltY2uta2hlSyLc7KcBVjD+gnHaq8jy48c13LatARBoH/7t3/TwoULtWzZMo0cOTJf4wIAAAAASTle0zJz5kzdc889WrBggfr27atNmzZp06ZNampqytf40Eu2b9+uq666SldddZWC1h1RD8dLbWu487Sr71kW52Q5C7CG9ROO1V5Hlh85ruX05pK7e1nRnXfeqenTp3fre/DmktFIpVKqrq6W9Nndw0ra3D2MN5fsnrY1zPfdOFxlWZyT5ayweHPJjlGX6ESxfqwe2zuqX2/O1WpftZjl03FJ6n4PzvnlYfBTeXm5rrzySknS/SqNeDR+alvDfL9W1FWWxTlZzgKsYf2EY7XXkeVHjms5nWnpDZxpiZ7Lsx+WzrQAvuOMQseoS3GxemzvSDHNFf7qbg/u8fu0AAAAAIALdm7ejE4FQaCWlpbsY257nLu2NSwrK8trDV1lWZyT5SzAGtZPOFZ7HVl+5LjGpqVINDY2trsQP9bmQnx0T9sa5vvCNldZFudkOQuwhvUTTlf1682XglntqxazrK4rXh4GAAAAoKBxpqVI9OnTR5988okkaXzdsxGPxk9ta9inTx8TWRbnZDkLsIb1E47VXkeWHzmusWkpErFYTP37988+Ru7a1tBKlsU5Wc4CrGH9hGO115HlR45rvDwMAAAAQEHjTEuR2L59u2688UZJUtB6uGKldt5syJW2NfzBD36giooK77MszslyFmAN6yccq72OLD9yXOPNJXPIyWdWvqVSqXZ3Dytpc/cw3lyye9rWMN9343CVZXFOlrPC4k0UO0ZdohPF+rF6bLfU68jyI6e3dLcHc6alSJSVlemSSy6RJD1aUhrxaPzUtoZlZfldOq6yLM7JchY6dsMNN+ixxx7TqlWrVFFRoU8//TTqIaGbWD/hWO11ZPmR4xpnWnLIyWeWSy7Pflg60wL4zuoZhWuvvVb9+/fXBx98oDvuuCPnTYvVuqBjVo/tgK840wIAKApz5syRJN11113RDgQAkDfcPQwAAABAQWPTUiRSqZTKy8tVXl6uzPbmqIfjpbY1TKVSJrIszslyFnpHOp1WQ0NDuz+IBusnHKu9jiw/clxj01JEWlpa1NLSEvUwvOayhq6yLM7JclaxmD17tmKxWKd/1qxZ06PvXVdXp5qamuyf4cOH9/LokQvWTzhWex1ZfuS4xDUtRaKqqkoffPCBJOmLv3gl4tH4qW0Nq6qqTGRZnJPlrGLy/e9/X9OnT+/0a/bff/8efe/a2lrNmjUr+3FDQwMbl4iwfsKx2uvI8iPHNTYtRaKkpERDhw6VJMViq6IdjKfa1tBKlsU5Wc4qJgMHDtTAgQPz8r3j8bji8Xhevjdyw/oJx2qvI8uPHNfYtAAAvLZu3Tp9/PHHWrdunVpbW7Vq1SpJ0oEHHph9gzUAgN/YtBSJ7du369Zbb5UkBa2jFCstj3hE/mlbw8suu0wVFRXeZ1mck+UsdOyaa67R3Xffnf34iCOOkCQtXbpUJ554YkSjQnewfsKx2uvI8iPHNd5cMoecfGblWyqVyv7GcfgVD6qkojL7Od5csnva1jCZTCqRSHifZXFOlrPC4k0UO0ZdohPF+rF6bLfU68jyI6e38OaSaKesrEzTpk2TJC0tKY14NH5qW8OysvwuHVdZFudkOQuwhvUTjtVeR5YfOa5xpiWHnHxmueTy7IelMy2A7zij0DHqUlysHtsBX3W3B/M+LQAAAAAKGpsWAAAAAAWNTUuRSKVS6t+/v/r376/M9uaoh+OltjVMpVImsizOyXIWYA3rJxyrvY4sP3Jcs3N1DrpUX18vSeIV2z23s4aWsizOyXIWYA3rJxyrvY4sP3JcYtNSJKqqqvT2229Lkqb8Zk3Eo/FT2xpWVVWZyLI4J8tZgDWsn3Cs9jqy/MhxjU1LkSgpKdGoUaMkSbHY2xGPxk9ta2gly+KcLGcB1rB+wrHa68jyI8c1rmkBAAAAUNA401IkduzYofnz50uSgtZhipXyo89V2xp+97vfVXl5ufdZFudkOQuwhvUTjtVeR5YfOa7x5pI55OQzK99SqZSqq6slScOveFAlFZXZz/Hmkt3TtobJZFKJRML7LItzspwVFm+i2DHqEp0o1o/VY7ulXkeWHzm9pbs9mF+3F4nS0lJ9/etflyS9WMKrAnuibQ1LS0tNZFmck+UswBrWTzhWex1ZfuS4xpmWHHLymeWSy7Mfls60AL7jjELHqEtxsXpsB3zV3R7Mr9wBAAAAFDQ2LQAAAAAKGpuWItHY2KihQ4dq6NChyuxojno4Xmpbw8bGRhNZFudkOQuwhvUTjtVeR5YfOa5xIX6RCIJAH374oSRpuNOrmOxoW8N8XwrmKsvinCxnAdawfsKx2uvI8iPHNTYtRaKyslKvvvqqJOmcBesiHo2f2tawsrKyi6/2I8vinCxnAdawfsKx2uvI8iPHNTYtRaK0tFSHH364JCl274ZoB+OptjW0kmVxTpazAGtYP+FY7XVk+ZHjGte0AAAAAChonGkpEjt27NDvf/97SVLQuodipfzoc9W2hlOnTlV5ebn3WRbnZDkLsIb1E47VXkeWHzmu8eaSOeTkMyvfUqmUqqurJUnDr3hQJRX/8xpH3lyye9rWMJlMKpFIeJ9lcU6Ws8LiTRQ7Rl2iE8X6sXpst9TryPIjp7d0twfz6/YiUVpaqjPPPFOS9HoJrwrsibY1LC0tNZFlcU6WswBrWD/hWO11ZPmR4xpnWnLIyWeWSy7Pflg60wL4jjMKHaMuxcXqsR3wVXd7ML9yBwAAAFDQ2LQAAAAAKGhsWopEY2OjRo0apVGjRimzoznq4XipbQ0bGxtNZFmck+UswBrWTzhWex1ZfuS4xoX4RSIIAq1du1aSNNzpVUx2tK1hvi8Fc5VlcU6WswBrWD/hWO11ZPmR4xqbliJRWVmpZ599VpL0Tw//I+LR+KltDSsrK7v4aj+yLM7JchZgDesnHKu9jiw/clxj01IkSktLNXnyZElS7JFd75yCrrWtoZUsi3OynAVYw/oJx2qvI8uPHNe4pgUAAABAQeNMS5FoaWnRwoULJUlBJq5YiZ03G3KlbQ3PO+88lZXlb/m4yrI4J8tZgDWsn3Cs9jqy/MhxLedZPP3007rpppu0cuVKbdy4UQsXLtS5556bh6GhN6XTaX3jG9+QJA2/4kHFKti05KptDZPJZF6bgKssi3OynAVYw/oJx2qvI8uPHNdynkUqldL48eP1L//yL/rqV7+ajzEhD0pKSnTCCSdIkv4ei0U8Gj+1rWFJSX5fWekqy+KcLGcB1rB+wrHa68jyI8e1WBDiXmixWCznMy0NDQ2qqalRfX29+vXr16Pc/Wa3v5D8/bln9ej75JqTzyyXXNXPdRaAzvVG/7WIuhQXq8d2wFfd7cF5P1+UTqeVTqfbDQwAAAAAuivv54zq6upUU1OT/TN8+PB8RwIAAAAwJO+bltraWtXX12f/rF+/Pt+R6EBTU5MOP/xwHX744crsSHf9F7CLtjVsamoykWVxTpazAGtYP+FY7XVk+ZHjWt5fHhaPxxWPx/Mdgy5kMhn99a9/lSQN/1KPL2Mqam1rmMlkTGRZnJPlLMAa1k84VnsdWX7kuGbjHmjoUmVlpZ566ilJ0ncW2dl1u9S2hpWVlSayLM7JchZgDesnHKu9jiw/clzLedOSTCa1du3a7MfvvfeeVq1apT333FMjRozo1cGh95SWluqUU06RJMWW7HrnFHStbQ2tZFmck+UswBrWTzhWex1ZfuS4lvOm5eWXX9ZJJ52U/XjWrFmSpGnTpumuu+7qtYEBAAAAgNSDTcuJJ56oEG/tgoi0tLToySeflCQFmVbFSkojHpF/2tbwtNNOy+s7zLrKsjgny1mANayfcKz2OrL8yHHNxizQpXQ6rS9/+cuSpOFXPKhYBZuWXLWtYTKZzGsTcJVlcU6WswBrWD/hWO11ZPmR45qNWaBLJSUlmjBhgiRpcywW8Wj81LaGJSX5vVu4qyyLc7KcBVjD+gnHaq8jy48c19i0FImqqiq99NJLkqT9ZnMhfk+0raGVLItzspwFWMP6CcdqryPLjxzX7Gy/AAAAAJjEpgUAAABAQWPTUiSampo0efJkTZ48WZkd6aiH46W2NWxqyu8bdLrKsjgny1mANayfcKz2OrL8yHGNa1qKRCaT0fPPPy9JGj5xVsSj8VPbGmYyGRNZFudkOQuwhvUTjtVeR5YfOa6xaSkS8XhcCxculCRd9jwn2HqibQ3j8biJLItzspwFWMP6CcdqryPLjxzXYoHjd4psaGhQTU2N6uvr1a9fvx59j8/f/er9uWf1xtC6zMlnlkuu6uc6C0DneqP/WkRdiovVYzvgq+72YH7lDgDw1vvvv68LL7xQI0eOVFVVlQ444ABde+212r59e9RDAwD0Il4eViRaW1v1zDPPSJKCTKtiJaURj8g/bWt43HHHqbQ0fzV0lWVxTpazsKs1a9Yok8noV7/6lQ488EC9/vrrmjFjhlKplH76059GPTx0gfUTjtVeR5YfOa6xaSkSzc3NOumkkyRJw694ULEKG/+AXWpbw2QyqUQi4X2WxTlZzsKuTj/9dJ1++unZj/fff3+99dZbmjdvHpsWD7B+wrHa68jyI8c1Ni1FIhaLacyYMZKkbbGIB+OptjWMxfJbRFdZFudkOQvdU19frz333HO3n0+n00qn/+fW7w0NDS6GhQ6wfsKx2uvI8iPHNTYtRaJPnz564403JHV8ESK61raGVrIszslyFrq2du1a/fKXv+z0LEtdXZ3mzJnjcFTYHdZPOFZ7HVl+5LjGhfgAgIIze/ZsxWKxTv+sWbOm3d/ZsGGDTj/9dJ1//vmaMWPGbr93bW2t6uvrs3/Wr1+f7+kAAELiTAsAoOB8//vf1/Tp0zv9mv333z/7+MMPP9RJJ52kL37xi5o/f36nfy8ej5t67wIAKAZsWopEU1OTvvKVr0iSMuMuVkk5B+xcta3hH//4R1VVVXmfZXFOlrOKycCBAzVw4MBufe2GDRt00kkn6aijjtKdd96pkhJeROAL1k84VnsdWX7kuMampUhkMhktXrxYkjT8sIsiHo2f2tYwk8mYyLI4J8tZ2NWGDRt04oknat9999VPf/pTbd26Nfu5ffbZJ8KRoTtYP+FY7XVk+ZHjGpuWIhGPx3XPPfdIkn7w1/KIR+OntjXM90tLXGVZnJPlLOxq0aJFWrt2rdauXathw4a1+1wQBBGNCt3F+gnHaq8jy48c12KB467e0NCgmpoa1dfXq1+/fj36Hp+/+9X7c8/qjaF1mZPPLJdc1c91FoDO9Ub/tYi6FBerx3bAV93twbzwFwAAAEBB4+VhRaK1tVWvvPKKJCnItCpWUhrxiPzTtoZHHnmkSkvzV0NXWRbnZDkLsIb1E47VXkeWHzmusWkpEs3NzTrmmGMkScOveFCxChv/gF1qW8NkMqlEIuF9lsU5Wc4CrGH9hGO115HlR45rZjYtXDvRuVgspn333VeSlInt+nle49u1tjWMxToooodZFudkOQuwhvUTjtVeR5YfOa6Z2bSgc3369NH7778vqeMNCrrWtoZWsizOyXIWYA3rJxyrvY4sP3JcY9OSR5y9CI8zaAAAAODuYQAAAAAKGpuWItHc3Kxzzz1X5557roKW7VEPx0tta9jc3Gwiy+KcLGcB1rB+wrHa68jyI8c1Xh5WJFpbW/Xwww9LkoZf8f/JzmVZ7rStYWtrq4ksi3OynAVYw/oJx2qvI8uPHNfYtBSJiooKzZ8/X5J0/dv82HuibQ0rKipMZFmck+UswBrWTzhWex1ZfuS4xv9ei0R5eblmzJghSbqBu4f1SNsaWsmyOCfLWYA1rJ9wrPY6svzIcc30poW7d4XH3bsAAAAQNdOblt3p6D/i1v9znslk9Oabb0qSgiCjWKzn92DoTv12Pm9J2xoecsghKinJ330sXGVZnJPlLMAa1k84VnsdWX7kuFaUm5Zi1NTUpEMPPVSSNPyKBxWrqIx4RP5pW8NkMqlEIuF9lsU5Wc4CrGH9hGO115HlR45rbFqKyIABA6Iegvdc1tBVlsU5Wc4CrGH9hGO115HlR45LbFqKRCKR0NatWyV1fK0Puta2hh3pzZcYdpbVmy/FK5Q5kQUUp67WDzrnsn5k+ZNldV3ZeJEbAAAAALPYtAAAAAAoaLw8rJcU+ktAmpubdeGFF0qSgsFfV6yssN5syIe7j7Wt4R133KHKyvzdzMBVlsU5Wc4CrGH9hGO115HlR45rnGkpEq2trVqwYIEWLFigIJOJejhealvD1tZWE1kW52Q5C7CG9ROO1V5Hlh85rnGmpUhUVFTo5z//uSTp5xv4sfdE2xpWVOT3TJWrLItzspwFWBPF+im0s/hhWO11ZPmR4xr/e+2BQn8pWEfKy8t1+eWXS5JuifjuYT7WT2pfQytZFudkOQuwhvUTjtVeR5YfOa7x8jAAAAAABY0zLUUik8lo3bp1kqQgyCgWY7+aq501PPbHf1Zpv4HtatjbZ4t2l5WvHEk6Yd5qJ3NymWXpZwVY1LYvjBgxQiUlHJty4bJ+ZPmTZXVdsWkpEk1NTRo5cqQkafgVDypWYeNOEi65rKGrLItzspwFWNN2/SSTSSUSiYhH5BeX9SPLnyyr64pNSxHp06dP1EPwXp8+fdS0w82dOFxlufx34TrL2s8KsIhjUziWezhZhZ/jko3zRehSIpFQKpVSKpVSCb8J7pGdNRwx6w95r6GrLJf/LqLIsvSzAixq2xes/DbYJZf1I8ufLKvrik0LAAAAgILGpgUAAABAQWPTUiTS6bRmzJihGTNmKGjZEfVwvLSzhv94/Bd5r6GrLJf/LqLIsvSzAixq2xfS6XTUw/GOy/qR5U+W1XXFpqVItLS06De/+Y1+85vfKMhwwXBP7Kxh8rWn8l5DV1ku/11EkWXpZwVY1LYvtLS0RD0c77isH1n+ZFldV9w9rEiUl5fr+uuvlyTN/7Q04tH4aWcNf/rkW4qV5reGrrJc/ruIIsvSzwqwqG1fKC8vj3g0/nFZP7L8ybK6rti0FImKigr98Ic/lCT9evZjEY/GTztr+Ott+a+fqyyX/y6iyLL0swIsatsXkDuX9SPLnyyr66pHLw+77bbbtN9++6myslITJ07Uiy++2NvjAgAAAABJPdi03HfffZo1a5auvfZavfLKKxo/frxOO+00bdmyJR/jQy8JgkBbt27V1q1bFQRB1MPx0s4atjbW572GrrJc/ruIIsvSzwqwiGNTONZ7OFmFneNazi8Pu/nmmzVjxgx9+9vfliTdfvvteuyxx/Tb3/5Ws2fP7vUBWrTf514a8/7cszp8bndf2xONjY0aNGiQJGn4FQ8q5vGb4HWnfrt7vqf1k9zW0FWWxTlZzgKsabt+ksmkqTfCc8Fl/cjyJ8vquspp07J9+3atXLlStbW12edKSko0ZcoUvfDCCx3+nXQ63e52a/X19ZKkhoaGnoxXkpRJN7b7uKGhoVvP5fK1hfD3pY7n2hOpVCr7OJNulIJMr47Vp7/fU7nWMB9Znc21N3N2l+V7/Vxm9fYa7g07sy395q037KxHlD+bYtV2/TQ0NKi1lTvw5cJl/cjyJ8u3ddXdY1MsyOHo9eGHH2ro0KF6/vnnNWnSpOzz//7v/67ly5frL3/5yy5/57rrrtOcOXO6GwEAyLP169dr2LBhUQ+jYHzwwQcaPnx41MMAgKLW1bEp73cPq62t1axZs7IfZzIZffzxx9prr70Ui8Vy+l4NDQ0aPny41q9fr379+vX2UCNjcV4W5yTZnJfFOUk25xV2TkEQaNu2bRoyZEgeRuevIUOGaP369erbt2/OxyWJf2s+sTgvi3OSmJdPXB2bctq0DBgwQKWlpdq8eXO75zdv3qx99tmnw78Tj8cVj8fbPde/f/9cYnfRr18/Mz/otizOy+KcJJvzsjgnyea8wsyppqaml0fjv5KSkl4588S/NX9YnJfFOUnMyyf5PjbldPewiooKHXXUUVqyZEn2uUwmoyVLlrR7uRgAAAAA9JacXx42a9YsTZs2TRMmTNAxxxyjW265RalUKns3MQAAAADoTTlvWi644AJt3bpV11xzjTZt2qTDDz9cTzzxhPbee+98jK+deDyua6+9dpeXm/nO4rwszkmyOS+Lc5JszsvinCyw+HOxOCfJ5rwszkliXj5xNaec7h4GAAAAAK7ldE0LAAAAALjGpgUAAABAQWPTAgAAAKCgsWkBAAAAUNC82rTcdttt2m+//VRZWamJEyfqxRdfjHpI3fb000/r7LPP1pAhQxSLxfTQQw+1+3wQBLrmmms0ePBgVVVVacqUKXrnnXeiGWw31dXV6eijj1bfvn01aNAgnXvuuXrrrbfafU1zc7NmzpypvfbaS9XV1fra1762y5uTFpp58+Zp3Lhx2TdJmjRpkh5//PHs532c0+fNnTtXsVhMl19+efY5H+d13XXXKRaLtftz8MEHZz/v45x22rBhg771rW9pr732UlVVlQ477DC9/PLL2c/72DMs8vm4JHFs8qk3cGzyZ15Wj01RH5e82bTcd999mjVrlq699lq98sorGj9+vE477TRt2bIl6qF1SyqV0vjx43Xbbbd1+Pmf/OQn+sUvfqHbb79df/nLX5RIJHTaaaepubnZ8Ui7b/ny5Zo5c6ZWrFihRYsWaceOHTr11FOVSqWyX3PFFVfokUce0QMPPKDly5frww8/1Fe/+tUIR921YcOGae7cuVq5cqVefvllfelLX9I555yjN954Q5Kfc2rrpZde0q9+9SuNGzeu3fO+zmvs2LHauHFj9s+zzz6b/Zyvc/rkk080efJklZeX6/HHH9ff/vY3/exnP9Mee+yR/Rofe4Y1vh+XJI5NPvUGjk1+zcvasakgjkuBJ4455phg5syZ2Y9bW1uDIUOGBHV1dRGOqmckBQsXLsx+nMlkgn322Se46aabss99+umnQTweD/7v//2/EYywZ7Zs2RJICpYvXx4EwWdzKC8vDx544IHs17z55puBpOCFF16Iapg9ssceewS/+c1vvJ/Ttm3bglGjRgWLFi0KTjjhhOCyyy4LgsDfn9W1114bjB8/vsPP+TqnIAiCq6++Ojj22GN3+3krPcN3lo5LQcCxyYfe8HkcmwqTxWNTIRyXvDjTsn37dq1cuVJTpkzJPldSUqIpU6bohRdeiHBkveO9997Tpk2b2s2vpqZGEydO9Gp+9fX1kqQ999xTkrRy5Urt2LGj3bwOPvhgjRgxwpt5tba26t5771UqldKkSZO8n9PMmTN11llntRu/5PfP6p133tGQIUO0//77a+rUqVq3bp0kv+f0xz/+URMmTND555+vQYMG6YgjjtCvf/3r7Oet9AyfWT8uSXb+nXFsKvw5cWwq/DkVwnHJi03LRx99pNbWVu29997tnt977721adOmiEbVe3bOwef5ZTIZXX755Zo8ebIOPfRQSZ/Nq6KiQv3792/3tT7Ma/Xq1aqurlY8HtdFF12khQsXasyYMV7P6d5779Urr7yiurq6XT7n67wmTpyou+66S0888YTmzZun9957T8cdd5y2bdvm7Zwk6e9//7vmzZunUaNG6cknn9TFF1+s733ve7r77rsl2egZvrN+XJJs/Dvj2FT4c+LY9JlCn1MhHJfKeuW7oOjNnDlTr7/+ervXbPps9OjRWrVqlerr6/Xggw9q2rRpWr58edTD6rH169frsssu06JFi1RZWRn1cHrNGWeckX08btw4TZw4Ufvuu6/uv/9+VVVVRTiycDKZjCZMmKAbb7xRknTEEUfo9ddf1+23365p06ZFPDrAHxybChvHJn8UwnHJizMtAwYMUGlp6S53Vti8ebP22WefiEbVe3bOwdf5XXrppXr00Ue1dOlSDRs2LPv8Pvvso+3bt+vTTz9t9/U+zKuiokIHHnigjjrqKNXV1Wn8+PG69dZbvZ3TypUrtWXLFh155JEqKytTWVmZli9frl/84hcqKyvT3nvv7eW8Pq9///466KCDtHbtWm9/VpI0ePBgjRkzpt1zhxxySPblBb73DAusH5ck//+dcWwq/DlxbPofhT6nQjguebFpqaio0FFHHaUlS5Zkn8tkMlqyZIkmTZoU4ch6x8iRI7XPPvu0m19DQ4P+8pe/FPT8giDQpZdeqoULF+rPf/6zRo4c2e7zRx11lMrLy9vN66233tK6desKel4dyWQySqfT3s7p5JNP1urVq7Vq1arsnwkTJmjq1KnZxz7O6/OSyaTeffddDR482NuflSRNnjx5l1u0vv3229p3330l+dszLLF+XJL8/XfGsekzPsyJY9NnfJhTQRyXeuVyfgfuvffeIB6PB3fddVfwt7/9Lfjud78b9O/fP9i0aVPUQ+uWbdu2Ba+++mrw6quvBpKCm2++OXj11VeD//7v/w6CIAjmzp0b9O/fP3j44YeD1157LTjnnHOCkSNHBk1NTRGPfPcuvvjioKamJli2bFmwcePG7J/Gxsbs11x00UXBiBEjgj//+c/Byy+/HEyaNCmYNGlShKPu2uzZs4Ply5cH7733XvDaa68Fs2fPDmKxWPDUU08FQeDnnDrS9g4tQeDnvL7//e8Hy5YtC957773gueeeC6ZMmRIMGDAg2LJlSxAEfs4pCILgxRdfDMrKyoIbbrgheOedd4Lf//73QZ8+fYJ77rkn+zU+9gxrfD8uBQHHJp96A8cmf+Zl8dhUCMclbzYtQRAEv/zlL4MRI0YEFRUVwTHHHBOsWLEi6iF129KlSwNJu/yZNm1aEASf3SruRz/6UbD33nsH8Xg8OPnkk4O33nor2kF3oaP5SAruvPPO7Nc0NTUFl1xySbDHHnsEffr0Cc4777xg48aN0Q26G/7lX/4l2HfffYOKiopg4MCBwcknn5w9KASBn3PqyOcPDD7O64ILLggGDx4cVFRUBEOHDg0uuOCCYO3atdnP+zinnR555JHg0EMPDeLxeHDwwQcH8+fPb/d5H3uGRT4fl4KAY5NPvYFjkz/zsnpsivq4FAuCIOidczYAAAAA0Pu8uKYFAAAAQPFi0wIAAACgoLFpAQAAAFDQ2LQAAAAAKGhsWgAAAAAUNDYtAAAAAAoamxYAAAAABY1NCwAAAICCxqYFAAAAQEFj0wIAAACgoLFpAQAAAFDQ2LQAAAAAKGj/P0yoQlKZSFT+AAAAAElFTkSuQmCC", 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" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "fig, (ax1, ax2) = plt.subplots(1,2, figsize=(10,5))\n", "rho = negf.P * 2\n", "\n", "# Count number of basis functions per atom:\n", "atlocs = np.cumsum([(negf.bar.ibfatm==i+1).sum() for i in range(negf.bar.natoms-1)])\n", "# Plot dividing lines between each atom\n", "for a in atlocs:\n", " ax1.axvline(a, color='k', linestyle=':')\n", " ax2.axvline(a, color='k', linestyle=':')\n", "\n", "# Plot real part of the diagonal of the density matrix\n", "ax1.bar(np.arange(len(negf.P))+0.5, np.diag(rho.real))\n", "ax1.set_title(r'$\\mathbb{Re}\\left[\\rho_{ii}\\right]$')\n", "# Plot imaginary part of the diagonal of the density matrix\n", "ax2.bar(np.arange(len(negf.P))+0.5, np.diag(rho.imag))\n", "ax2.set_title(r'$\\mathbb{Im}\\left[\\rho_{ii}\\right]$')" ] }, { "cell_type": "markdown", "id": "bb504288", "metadata": {}, "source": [ "To integrate the energy independent case, an analytical solution was used by solving the integral equation:\n", "\n", "$$\n", " 2 \\pi \\hat{\\rho}_j = \\hat{S}^{-\\frac12}\\left[ \\int_{-\\infty}^{\\infty} f_j(E) \\left(\\sum_n \\frac{|n\\rangle}{E - \\epsilon_n} \\right) \\langle n|\\bar{\\Gamma}_j |n'\\rangle \\right. \\nonumber \\\\\n", " \\left. \\left(\\sum_{n'} \\frac{\\langle n'|}{E - \\epsilon_n^\\dagger} \\right) dE \\right] \\hat{S}^{-\\frac12} \\ \\ \\ \n", " $$\n", "\n", "where\n", "\n", "$$\n", "\\bar{\\Gamma}_j = \\hat{S}^{-\\frac12}\\hat{\\Gamma}_j\\hat{S}^{-\\frac12}\\\\\n", "\\bar{G} = (E \\hat{I} - \\bar{F})^{-1}\\\\\n", "\\bar{F} = \\hat{S}^{-\\frac12}(\\hat{F} + \\hat{\\Sigma}_L + \\hat{\\Sigma}_R) \\hat{S}^{-\\frac12}\\\\\n", "\\bar{F}|n\\rangle= \\epsilon_n |n\\rangle\n", "$$\n", "\n", "and $j$ represents the contribution from the jth contact. Note that we will assume that the temperature is zero, so the Fermi function ($f_j(E)$) can be replaced with a finite integral up to $E_{F, j}$. \n", "\n", "In our case, two contacts are applied (the left and right) so\n", "\n", "$$\n", "\\hat{\\rho} = \\hat{\\rho}_L + \\hat{\\rho}_R\n", "$$\n", "\n", "Since $\\bar{\\Gamma}_j$ is constant with respect to energy, the solution can be solved without numerical integration, calculating the value of the analytical solution at the integration limits (some $E_{min}$ to represent negative infinity and the fermi energy $E_F$). This matrix math only requires a single diagonalization of $\\bar{F}$ to get the values of $\\epsilon_n$ and a single matrix exponent to get $\\hat{S}^{-\\frac12}$. To test this math, we can use numerical integration methods that allow for an energy dependent $\\hat{\\Gamma}_j$.\n", "\n", "## ENERGY DEPENDENT APPROACH\n", "\n", "First, let us import the energy dependent packages and set up the same system:" ] }, { "cell_type": "code", "execution_count": 6, "id": "2e6bbbbb", "metadata": { "scrolled": false }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Calculation started at Wed Jan 22 22:50:18 2025\n", "Checkpoint not loaded, running full SCF...\n", "Done!\n", "ORBS:\n", "[1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4\n", " 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8]\n", "Expecting 18 electrons\n", "Actual: 18.000000000000025 electrons\n", "Charge is: 0\n", "Multiplicity is: 1\n", "Initial SCF energy: -79.83560168196233\n", "###################################\n", "[6 6 1 1 1 1 1 1]\n" ] } ], "source": [ "from gauNEGF.scfE import NEGFE\n", "\n", "negf2 = NEGFE(fn='ethane', func='b3lyp', basis='6-31g(d,p)', spin='r')\n", "print(negf2.bar.ian)" ] }, { "cell_type": "markdown", "id": "293e12a1", "metadata": {}, "source": [ "Now, we can set the contact on our `NEGFE()` object for ethane:" ] }, { "cell_type": "code", "execution_count": 7, "id": "cc969446", "metadata": { "scrolled": true }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Max imag sigma: 0.050000001\n" ] } ], "source": [ "indsList = negf2.setSigma([1], [2], -0.05j)" ] }, { "cell_type": "markdown", "id": "381048f4", "metadata": {}, "source": [ "And then we can set the voltage and calculate the energy mesh used for numerical integration (based on the results from 2 initial SCF cycles with the default grid):" ] }, { "cell_type": "code", "execution_count": 9, "id": "3a9c5eb9", "metadata": { "scrolled": true }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Setting initial Fermi energy between HOMO (-9.40 eV) and LUMO (2.91 eV)\n", "RUNNING SCF FOR 4 CYCLES USING DEFAULT GRID: \n", "Entering NEGF-SCF loop at: Wed Jan 22 22:50:35 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 50 points...\n", "Integration done!\n", "MULLER METHOD:\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Warning: Max cycles reached, convergence = 9.03E-02\n", "Fermi Energy set to -8.86 eV, error = 2.97E+00 eV \n", "Setting equilibrium density matrix...\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.78E+00 | RMSDP: 5.11E-01\n", "SCF energy: -79.82780808224832\n", "Energy difference is: 7.794E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 50 points...\n", "Integration done!\n", "MULLER METHOD:\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Warning: Max cycles reached, convergence = 6.14E-02\n", "Fermi Energy set to -9.17 eV, error = 2.35E-01 eV \n", "Setting equilibrium density matrix...\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.70E+00 | RMSDP: 4.96E-01\n", "SCF energy: -79.82105676798102\n", "Energy difference is: 6.751E-03\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 50 points...\n", "Integration done!\n", "MULLER METHOD:\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Fermi Energy set to -9.28 eV, error = -3.23E-03 eV \n", "Setting equilibrium density matrix...\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.63E+00 | RMSDP: 4.84E-01\n", "SCF energy: -79.81364597071509\n", "Energy difference is: 7.411E-03\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 50 points...\n", "Integration done!\n", "MULLER METHOD:\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Fermi Energy set to -9.28 eV, error = -8.26E-03 eV \n", "Setting equilibrium density matrix...\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.58E+00 | RMSDP: 4.75E-01\n", "SCF energy: -79.80638722766552\n", "Energy difference is: 7.259E-03\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 50 points...\n", "Integration done!\n", "MULLER METHOD:\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Complex Integration over 100 points...\n", "Integration done!\n", "Fermi Energy set to -9.29 eV, error = -7.79E-03 eV \n", "Setting equilibrium density matrix...\n", "Applying Pulay Coeff: [ 838.45551639+0.j -1615.09126435+0.j 782.03809425+0.j\n", " -4.4023463 -0.j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.53E+00 | RMSDP: 4.65E-01\n", "SCF energy: -79.45362593964362\n", "Energy difference is: 3.528E-01\n", "##########################################\n", "WARNING: Convergence criterion not met, maxcycles reached!\n", "--- 23.54232883453369 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:50:41 2025\n", "Predicted HOMO: -9.69 eV , Predicted LUMO 2.70 eV, Fermi: -9.29\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.557 eV | Occ = 0.999\n", "Energy = -276.552 eV | Occ = 0.999\n", "Energy = -20.447 eV | Occ = 1.000\n", "Energy = -16.725 eV | Occ = 0.999\n", "Energy = -11.869 eV | Occ = 0.999\n", "Energy = -11.869 eV | Occ = 0.999\n", "Energy = -9.565 eV | Occ = 0.975\n", "Energy = -9.379 eV | Occ = 0.955\n", "Energy = -9.379 eV | Occ = 0.955\n", "Energy = 2.928 eV | Occ = 0.008\n", "Energy = 4.543 eV | Occ = 0.014\n", "Energy = 4.820 eV | Occ = 0.002\n", "Energy = 4.820 eV | Occ = 0.002\n", "Energy = 5.248 eV | Occ = 0.004\n", "Energy = 5.248 eV | Occ = 0.004\n", "Energy = 6.441 eV | Occ = 0.006\n", "Energy = 13.853 eV | Occ = 0.002\n", "Energy = 14.703 eV | Occ = 0.001\n", "Energy = 14.703 eV | Occ = 0.001\n", "Energy = 16.476 eV | Occ = 0.004\n", "Energy = 16.476 eV | Occ = 0.004\n", "Energy = 18.076 eV | Occ = 0.005\n", "Energy = 24.007 eV | Occ = 0.002\n", "Energy = 24.007 eV | Occ = 0.002\n", "Energy = 24.454 eV | Occ = 0.001\n", "Energy = 24.892 eV | Occ = 0.001\n", "Energy = 24.892 eV | Occ = 0.001\n", "Energy = 26.773 eV | Occ = 0.006\n", "Energy = 29.293 eV | Occ = 0.011\n", "Energy = 36.032 eV | Occ = 0.000\n", "Energy = 36.032 eV | Occ = 0.000\n", "Energy = 39.402 eV | Occ = 0.026\n", "Energy = 46.043 eV | Occ = 0.000\n", "Energy = 46.043 eV | Occ = 0.000\n", "Energy = 51.012 eV | Occ = 0.000\n", "Energy = 56.023 eV | Occ = 0.000\n", "Energy = 56.045 eV | Occ = 0.000\n", "Energy = 57.033 eV | Occ = 0.000\n", "Energy = 57.033 eV | Occ = 0.000\n", "Energy = 57.184 eV | Occ = 0.000\n", "Energy = 57.184 eV | Occ = 0.000\n", "Energy = 62.729 eV | Occ = 0.000\n", "Energy = 62.729 eV | Occ = 0.000\n", "Energy = 63.780 eV | Occ = 0.002\n", "Energy = 68.651 eV | Occ = 0.000\n", "Energy = 68.651 eV | Occ = 0.000\n", "Energy = 73.380 eV | Occ = 0.000\n", "Energy = 74.720 eV | Occ = 0.000\n", "Energy = 77.703 eV | Occ = 0.000\n", "Energy = 77.703 eV | Occ = 0.000\n", "Energy = 80.908 eV | Occ = 0.000\n", "Energy = 80.908 eV | Occ = 0.000\n", "Energy = 87.945 eV | Occ = 0.000\n", "Energy = 90.409 eV | Occ = 0.000\n", "Energy = 93.046 eV | Occ = 0.001\n", "Energy = 93.046 eV | Occ = 0.000\n", "Energy = 97.352 eV | Occ = 0.001\n", "Energy = 97.352 eV | Occ = 0.000\n", "Energy = 117.917 eV | Occ = 0.003\n", "Energy = 124.846 eV | Occ = 0.004\n", "=========================\n", "SETTING INTEGRATION LIMITS... \n", "-283.0219225809211 0.0038597387473759963\n", "-284.0219225809211 0.0036104183236053662\n", "-285.0219225809211 0.003442091340743963\n", "-286.0219225809211 0.003320975559585609\n", "-287.0219225809211 0.0032292612554788575\n", "-288.0219225809211 0.003156834963825782\n", "-289.0219225809211 0.003097606744364526\n", "-290.0219225809211 0.003047730964143969\n", "-291.0219225809211 0.0030046817698760712\n", "-292.0219225809211 0.0029667442697756405\n", "-293.0219225809211 0.0029327207347441624\n", "-294.0219225809211 0.002901753901901312\n", "-295.0219225809211 0.00287321691769911\n", "-296.0219225809211 0.0028466426683443507\n", "-297.0219225809211 0.002821677172130535\n", "-298.0219225809211 0.0027980481050236742\n", "-299.0219225809211 0.0027755430927118895\n", "-300.0219225809211 0.002753994452528942\n", "-301.0219225809211 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0.00018433438946648722\n", "-1265.021922580921 0.00018405282822588355\n", "-1266.021922580921 0.00018377191192205789\n", "-1267.021922580921 0.00018349163858583122\n", "-1268.021922580921 0.00018321200625557338\n", "-1269.021922580921 0.00018293301297709228\n", "-1270.021922580921 0.00018265465680366552\n", "-1271.021922580921 0.00018237693579597418\n", "-1272.021922580921 0.00018209984802207996\n", "-1273.021922580921 0.00018182339155737922\n", "-1274.021922580921 0.00018154756448459378\n", "-1275.021922580921 0.0001812723648936993\n", "-1276.021922580921 0.00018099779088193727\n", "-1277.021922580921 0.00018072384055374145\n", "-1278.021922580921 0.00018045051202073464\n", "-1279.021922580921 0.0001801778034016916\n", "-1280.021922580921 0.00017990571282247117\n", "-1281.021922580921 0.00017963423841604165\n", "-1282.021922580921 0.00017936337832240933\n", "Warning: Emin still not within tolerance (final value = 0.00017936337832240933) after 1000 energy samples\n", "Final Emin: -1282.021922580921 eV, DOS = 1.79E-04\n", "Complex Integration over 8 points...\n", "Integration done!\n", "MaxDP = 2.58E+00, N = 11.728375\n", "Complex Integration over 16 points...\n", "Integration done!\n", "MaxDP = 8.81E-01, N = 14.084100\n", "Complex Integration over 32 points...\n", "Integration done!\n", "MaxDP = 5.22E-02, N = 14.052575\n", "Complex Integration over 64 points...\n", "Integration done!\n", "MaxDP = 6.28E-04, N = 14.055894\n", "Complex Integration over 128 points...\n", "Integration done!\n", "MaxDP = 2.46E-05, N = 14.055749\n", "Final Ncomplex: 64.0\n", "Real integration over 16 points...\n", "Integration done!\n", "MaxDP = 8.77E-02\n", "Real integration over 32 points...\n", "Integration done!\n", "MaxDP = 9.64E-04\n", "Real integration over 64 points...\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Integration done!\n", "MaxDP = 1.22E-06\n", "Final Nreal: 32.0\n", "Real integration over 32.0 points...\n", "Integration done!\n", "CALCULATING FERMI ENERGY\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Warning: Max cycles reached, convergence = 2.84E+00\n", "Fermi Energy set to -9.40 eV, error = 7.76E-01 eV \n", "INTEGRATION LIMITS SET!\n", "#############################\n" ] } ], "source": [ "negf2.setVoltage(0.0)\n", "negf2.integralCheck(cycles=4)" ] }, { "cell_type": "markdown", "id": "742bdcd9", "metadata": {}, "source": [ "Finally, we can run the SCF with the same parameters as before ($10^{-3}$, mixing of 0.1):" ] }, { "cell_type": "code", "execution_count": null, "id": "4beef419", "metadata": { "scrolled": true }, "outputs": [], "source": [ "nIter, neList, Elist = negf2.SCF(1e-3, 0.02)\n", "# Plot convergence of DFT Energy\n", "plt.plot(nIter, Elist)\n", "plt.xlabel('Iteration Number')\n", "plt.ylabel('Total DFT Energy (eV)')" ] }, { "cell_type": "markdown", "id": "3f169a9b", "metadata": {}, "source": [ "This method use complex contour integration of the retarded Green's function to calculate the density matrix, based on the following equation.\n", "\n", "$$\n", "\\hat{\\rho} = -\\frac{1}{\\pi}\\mathbb{Im}\\left[\\int_{-\\infty}^{E_F} \\hat{G}^R(E) dE \\right] \n", "$$\n", "\n", "Note that this assumes that temperature is zero, as used in the energy-independent case.\n", "\n", "## Comparison of Approaches\n", "\n", "We can now compare the generated density matrices side by side:" ] }, { "cell_type": "code", "execution_count": 11, "id": "f8e81e9d", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 11, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "fig, (ax1, ax2) = plt.subplots(1,2, figsize=(10,5))\n", "im = ax1.imshow(negf.P.real)\n", "ax1.set_title(r'Analytical Integration $\\rho$')\n", "im2 = ax2.imshow(negf2.P.real)\n", "ax2.set_title(r'Numerical Integration $\\rho$')\n", "fig.subplots_adjust(right=0.8)\n", "cbar_ax = fig.add_axes([0.85, 0.15, 0.05, 0.7])\n", "fig.colorbar(im2, cax=cbar_ax)" ] }, { "cell_type": "markdown", "id": "3a7eed2e", "metadata": {}, "source": [ "As a second check, we can calculate the density of states using each method. First, we need to import the `transport` package and generate the energy grid, then calculate DOS for each object:" ] }, { "cell_type": "code", "execution_count": 12, "id": "c7db2649", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Energy: -29.550161182156288 eV, DOS= 0.31473950455108807\n", "Energy: -29.510121142116247 eV, DOS= 0.3155257079403215\n", "Energy: -29.470081102076207 eV, DOS= 0.3163148335334472\n", "Energy: -29.430041062036167 eV, DOS= 0.31710689569531\n", "Energy: -29.390001021996127 eV, DOS= 0.31790190887829944\n", "Energy: -29.349960981956087 eV, DOS= 0.3186998876229951\n", "Energy: -29.309920941916047 eV, DOS= 0.3195008465588276\n", "Energy: -29.269880901876007 eV, DOS= 0.3203048004046598\n", "Energy: -29.229840861835967 eV, DOS= 0.32111176396952973\n", "Energy: -29.189800821795927 eV, DOS= 0.32192175215319985\n", "Energy: -29.149760781755887 eV, DOS= 0.3227347799469393\n", "Energy: -29.109720741715847 eV, DOS= 0.32355086243407233\n", "Energy: -29.069680701675807 eV, DOS= 0.32437001479074395\n", "Energy: -29.029640661635767 eV, DOS= 0.3251922522865479\n", "Energy: -28.989600621595727 eV, DOS= 0.3260175902852394\n", "Energy: -28.949560581555687 eV, DOS= 0.32684604424540925\n", "Energy: -28.909520541515647 eV, DOS= 0.3276776297211763\n", "Energy: -28.869480501475607 eV, DOS= 0.32851236236291015\n", "Energy: -28.829440461435567 eV, DOS= 0.3293502579179405\n", "Energy: -28.789400421395527 eV, DOS= 0.3301913322312466\n", "Energy: -28.749360381355487 eV, DOS= 0.33103560124618425\n", "Energy: -28.709320341315447 eV, DOS= 0.33188308100524055\n", "Energy: -28.669280301275407 eV, DOS= 0.33273378765073464\n", "Energy: -28.629240261235367 eV, DOS= 0.33358773742555775\n", "Energy: -28.589200221195327 eV, DOS= 0.334444946673963\n", "Energy: -28.549160181155287 eV, DOS= 0.335305431842272\n", "Energy: -28.509120141115247 eV, DOS= 0.33616920947964374\n", "Energy: -28.469080101075207 eV, DOS= 0.33703629623880693\n", "Energy: -28.429040061035167 eV, DOS= 0.33790670887695634\n", "Energy: -28.389000020995127 eV, DOS= 0.3387804642563683\n", "Energy: -28.348959980955087 eV, DOS= 0.33965757934529084\n", "Energy: -28.308919940915047 eV, DOS= 0.34053807121865637\n", "Energy: -28.268879900875007 eV, DOS= 0.3414219570590219\n", "Energy: -28.228839860834967 eV, DOS= 0.34230925415721597\n", "Energy: -28.188799820794927 eV, DOS= 0.34319997991322837\n", "Energy: -28.148759780754887 eV, DOS= 0.34409415183701664\n", "Energy: -28.108719740714847 eV, DOS= 0.34499178754934107\n", "Energy: -28.068679700674807 eV, DOS= 0.3458929047826061\n", "Energy: -28.028639660634767 eV, DOS= 0.3467975213816679\n", "Energy: -27.988599620594727 eV, DOS= 0.3477056553046924\n", "Energy: -27.948559580554686 eV, DOS= 0.34861732462408174\n", "Energy: -27.908519540514646 eV, DOS= 0.34953254752720786\n", "Energy: -27.868479500474606 eV, DOS= 0.3504513423173846\n", "Energy: -27.828439460434566 eV, DOS= 0.35137372741471906\n", "Energy: -27.788399420394526 eV, DOS= 0.35229972135702997\n", "Energy: -27.748359380354486 eV, DOS= 0.3532293428006029\n", "Energy: -27.708319340314446 eV, DOS= 0.3541626105213029\n", "Energy: -27.668279300274406 eV, DOS= 0.3550995434153329\n", "Energy: -27.628239260234366 eV, DOS= 0.3560401605002079\n", "Energy: -27.588199220194326 eV, DOS= 0.3569844809156306\n", "Energy: -27.548159180154286 eV, DOS= 0.3579325239245593\n", "Energy: -27.508119140114246 eV, DOS= 0.358884308913957\n", "Energy: -27.468079100074206 eV, DOS= 0.3598398553958843\n", "Energy: -27.428039060034166 eV, DOS= 0.36079918300842717\n", "Energy: -27.387999019994126 eV, DOS= 0.36176231151663174\n", "Energy: -27.347958979954086 eV, DOS= 0.3627292608135092\n", "Energy: -27.307918939914046 eV, DOS= 0.36370005092103574\n", "Energy: -27.267878899874006 eV, DOS= 0.36467470199108576\n", "Energy: -27.227838859833966 eV, DOS= 0.36565323430651175\n", "Energy: -27.187798819793926 eV, DOS= 0.36663566828211\n", "Energy: -27.147758779753886 eV, DOS= 0.36762202446563047\n", "Energy: -27.107718739713846 eV, DOS= 0.36861232353885015\n", "Energy: -27.067678699673806 eV, DOS= 0.3696065863185675\n", "Energy: -27.027638659633766 eV, DOS= 0.37060483375771125\n", "Energy: -26.987598619593726 eV, DOS= 0.37160708694631195\n", "Energy: -26.947558579553686 eV, DOS= 0.37261336711263726\n", "Energy: -26.907518539513646 eV, DOS= 0.3736236956242553\n", "Energy: -26.867478499473606 eV, DOS= 0.37463809398911657\n", "Energy: -26.827438459433566 eV, DOS= 0.37565658385661893\n", "Energy: -26.787398419393526 eV, DOS= 0.3766791870187765\n", "Energy: -26.747358379353486 eV, DOS= 0.37770592541131515\n", "Energy: -26.707318339313446 eV, DOS= 0.3787368211147178\n", "Energy: -26.667278299273406 eV, DOS= 0.379771896355522\n", "Energy: -26.627238259233366 eV, DOS= 0.38081117350729526\n", "Energy: -26.587198219193326 eV, DOS= 0.3818546750919568\n", "Energy: -26.547158179153286 eV, DOS= 0.3829024237807649\n", "Energy: -26.507118139113246 eV, DOS= 0.3839544423956681\n", "Energy: -26.467078099073206 eV, DOS= 0.38501075391041434\n", "Energy: -26.427038059033165 eV, DOS= 0.38607138145171\n", "Energy: -26.386998018993125 eV, DOS= 0.3871363483004955\n", "Energy: -26.346957978953085 eV, DOS= 0.3882056778931888\n", "Energy: -26.306917938913045 eV, DOS= 0.3892793938228558\n", "Energy: -26.266877898873005 eV, DOS= 0.39035751984045924\n", "Energy: -26.226837858832965 eV, DOS= 0.3914400798561467\n", "Energy: -26.186797818792925 eV, DOS= 0.3925270979405328\n", "Energy: -26.146757778752885 eV, DOS= 0.3936185983259341\n", "Energy: -26.106717738712845 eV, DOS= 0.3947146054076852\n", "Energy: -26.066677698672805 eV, DOS= 0.3958151437454188\n", "Energy: -26.026637658632765 eV, DOS= 0.3969202380644384\n", "Energy: -25.986597618592725 eV, DOS= 0.39802991325697884\n", "Energy: -25.946557578552685 eV, DOS= 0.39914419438356785\n", "Energy: -25.906517538512645 eV, DOS= 0.4002631066744221\n", "Energy: -25.866477498472605 eV, DOS= 0.4013866755307646\n", "Energy: -25.826437458432565 eV, DOS= 0.4025149265261624\n", "Energy: -25.786397418392525 eV, DOS= 0.40364788540804514\n", "Energy: -25.746357378352485 eV, DOS= 0.40478557809898574\n", "Energy: -25.706317338312445 eV, DOS= 0.4059280306981813\n", "Energy: -25.666277298272405 eV, DOS= 0.4070752694828571\n", "Energy: -25.626237258232365 eV, DOS= 0.40822732090972125\n", "Energy: -25.586197218192325 eV, DOS= 0.4093842116164193\n", "Energy: -25.546157178152285 eV, DOS= 0.41054596842300495\n", "Energy: -25.506117138112245 eV, DOS= 0.4117126183334012\n", "Energy: -25.466077098072205 eV, DOS= 0.4128841885369554\n", "Energy: -25.426037058032165 eV, DOS= 0.41406070640991666\n", "Energy: -25.385997017992125 eV, DOS= 0.4152421995169375\n", "Energy: -25.345956977952085 eV, DOS= 0.4164286956126475\n", "Energy: -25.305916937912045 eV, DOS= 0.41762022264320203\n", "Energy: -25.265876897872005 eV, DOS= 0.41881680874788607\n", "Energy: -25.225836857831965 eV, DOS= 0.4200184822606306\n", "Energy: -25.185796817791925 eV, DOS= 0.42122527171163165\n", "Energy: -25.145756777751885 eV, DOS= 0.42243720582903854\n", "Energy: -25.105716737711845 eV, DOS= 0.4236543135404961\n", "Energy: -25.065676697671805 eV, DOS= 0.42487662397480813\n", "Energy: -25.025636657631765 eV, DOS= 0.4261041664636926\n", "Energy: -24.985596617591725 eV, DOS= 0.42733697054330216\n", "Energy: -24.945556577551685 eV, DOS= 0.4285750659560299\n", "Energy: -24.905516537511645 eV, DOS= 0.42981848265218997\n", "Energy: -24.865476497471604 eV, DOS= 0.4310672507917637\n", "Energy: -24.825436457431564 eV, DOS= 0.4323214007460997\n", "Energy: -24.785396417391524 eV, DOS= 0.4335809630997099\n", "Energy: -24.745356377351484 eV, DOS= 0.43484596865204084\n", "Energy: -24.705316337311444 eV, DOS= 0.4361164484192734\n", "Energy: -24.665276297271404 eV, DOS= 0.4373924336360676\n", "Energy: -24.625236257231364 eV, DOS= 0.4386739557575331\n", "Energy: -24.585196217191324 eV, DOS= 0.4399610464609637\n", "Energy: -24.545156177151284 eV, DOS= 0.44125373764770276\n", "Energy: -24.505116137111244 eV, DOS= 0.44255206144509024\n", "Energy: -24.465076097071204 eV, DOS= 0.4438560502083152\n", "Energy: -24.425036057031164 eV, DOS= 0.44516573652234603\n", "Energy: -24.384996016991124 eV, DOS= 0.44648115320388065\n", "Energy: -24.344955976951084 eV, DOS= 0.4478023333032918\n", "Energy: -24.304915936911044 eV, DOS= 0.4491293101066567\n", "Energy: -24.264875896871004 eV, DOS= 0.4504621171376075\n", "Energy: -24.224835856830964 eV, DOS= 0.45180078815950814\n", "Energy: -24.184795816790924 eV, DOS= 0.453145357177459\n", "Energy: -24.144755776750884 eV, DOS= 0.4544958584402796\n", "Energy: -24.104715736710844 eV, DOS= 0.45585232644262863\n", "Energy: -24.064675696670804 eV, DOS= 0.45721479592707326\n", "Energy: -24.024635656630764 eV, DOS= 0.4585833018862947\n", "Energy: -23.984595616590724 eV, DOS= 0.4599578795651091\n", "Energy: -23.944555576550684 eV, DOS= 0.4613385644627087\n", "Energy: -23.904515536510644 eV, DOS= 0.46272539233479043\n", "Energy: -23.864475496470604 eV, DOS= 0.46411839919580317\n", "Energy: -23.824435456430564 eV, DOS= 0.46551762132115165\n", "Energy: -23.784395416390524 eV, DOS= 0.46692309524943887\n", "Energy: -23.744355376350484 eV, DOS= 0.4683348577847167\n", "Energy: -23.704315336310444 eV, DOS= 0.46975294599882533\n", "Energy: -23.664275296270404 eV, DOS= 0.4711773972336845\n", "Energy: -23.624235256230364 eV, DOS= 0.4726082491035912\n", "Energy: -23.584195216190324 eV, DOS= 0.47404553949765244\n", "Energy: -23.544155176150284 eV, DOS= 0.47548930658213756\n", "Energy: -23.504115136110244 eV, DOS= 0.476939588802855\n", "Energy: -23.464075096070204 eV, DOS= 0.4783964248876221\n", "Energy: -23.424035056030164 eV, DOS= 0.479859853848746\n", "Energy: -23.383995015990124 eV, DOS= 0.48132991498546046\n", "Energy: -23.343954975950084 eV, DOS= 0.48280664788640154\n", "Energy: -23.303914935910043 eV, DOS= 0.48429009243227567\n", "Energy: -23.263874895870003 eV, DOS= 0.4857802887982281\n", "Energy: -23.223834855829963 eV, DOS= 0.48727727745661875\n", "Energy: -23.183794815789923 eV, DOS= 0.48878109917951235\n", "Energy: -23.143754775749883 eV, DOS= 0.49029179504129633\n", "Energy: -23.10371473570984 eV, DOS= 0.4918094064214943\n", "Energy: -23.0636746956698 eV, DOS= 0.49333397500724385\n", "Energy: -23.02363465562976 eV, DOS= 0.49486554279627953\n", "Energy: -22.98359461558972 eV, DOS= 0.4964041520993848\n", "Energy: -22.94355457554968 eV, DOS= 0.4979498455434188\n", "Energy: -22.90351453550964 eV, DOS= 0.49950266607394206\n", "Energy: -22.8634744954696 eV, DOS= 0.5010626569581859\n", "Energy: -22.82343445542956 eV, DOS= 0.5026298617877863\n", "Energy: -22.78339441538952 eV, DOS= 0.504204324481841\n", "Energy: -22.74335437534948 eV, DOS= 0.5057860892896274\n", "Energy: -22.70331433530944 eV, DOS= 0.5073752007936972\n", "Energy: -22.6632742952694 eV, DOS= 0.5089717039128586\n", "Energy: -22.62323425522936 eV, DOS= 0.510575643905109\n", "Energy: -22.58319421518932 eV, DOS= 0.5121870663707434\n", "Energy: -22.54315417514928 eV, DOS= 0.5138060172553586\n", "Energy: -22.50311413510924 eV, DOS= 0.5154325428531048\n", "Energy: -22.4630740950692 eV, DOS= 0.5170666898096473\n", "Energy: -22.42303405502916 eV, DOS= 0.518708505125539\n", "Energy: -22.38299401498912 eV, DOS= 0.5203580361591735\n", "Energy: -22.34295397494908 eV, DOS= 0.5220153306302896\n", "Energy: -22.30291393490904 eV, DOS= 0.5236804366230727\n", "Energy: -22.262873894869 eV, DOS= 0.5253534025895554\n", "Energy: -22.22283385482896 eV, DOS= 0.5270342773528928\n", "Energy: -22.18279381478892 eV, DOS= 0.5287231101107993\n", "Energy: -22.14275377474888 eV, DOS= 0.5304199504389324\n", "Energy: -22.10271373470884 eV, DOS= 0.5321248482943887\n", "Energy: -22.0626736946688 eV, DOS= 0.5338378540191095\n", "Energy: -22.02263365462876 eV, DOS= 0.5355590183434865\n", "Energy: -21.98259361458872 eV, DOS= 0.5372883923898991\n", "Energy: -21.94255357454868 eV, DOS= 0.539026027676329\n", "Energy: -21.90251353450864 eV, DOS= 0.5407719761199725\n", "Energy: -21.8624734944686 eV, DOS= 0.5425262900409222\n", "Energy: -21.82243345442856 eV, DOS= 0.5442890221658897\n", "Energy: -21.78239341438852 eV, DOS= 0.5460602256320505\n", "Energy: -21.74235337434848 eV, DOS= 0.5478399539906991\n", "Energy: -21.70231333430844 eV, DOS= 0.5496282612111509\n", "Energy: -21.6622732942684 eV, DOS= 0.5514252016846932\n", "Energy: -21.62223325422836 eV, DOS= 0.5532308302283914\n", "Energy: -21.58219321418832 eV, DOS= 0.5550452020891541\n", "Energy: -21.54215317414828 eV, DOS= 0.5568683729476749\n", "Energy: -21.50211313410824 eV, DOS= 0.5587003989225389\n", "Energy: -21.4620730940682 eV, DOS= 0.5605413365742914\n", "Energy: -21.42203305402816 eV, DOS= 0.5623912429095769\n", "Energy: -21.38199301398812 eV, DOS= 0.5642501753853696\n", "Energy: -21.34195297394808 eV, DOS= 0.5661181919130976\n", "Energy: -21.30191293390804 eV, DOS= 0.5679953508631379\n", "Energy: -21.261872893868 eV, DOS= 0.5698817110689033\n", "Energy: -21.22183285382796 eV, DOS= 0.5717773318313338\n", "Energy: -21.18179281378792 eV, DOS= 0.5736822729233444\n", "Energy: -21.14175277374788 eV, DOS= 0.5755965945942584\n", "Energy: -21.10171273370784 eV, DOS= 0.5775203575743946\n", "Energy: -21.0616726936678 eV, DOS= 0.5794536230794881\n", "Energy: -21.02163265362776 eV, DOS= 0.5813964528154292\n", "Energy: -20.98159261358772 eV, DOS= 0.5833489089830315\n", "Energy: -20.94155257354768 eV, DOS= 0.5853110542825294\n", "Energy: -20.90151253350764 eV, DOS= 0.5872829519185312\n", "Energy: -20.8614724934676 eV, DOS= 0.5892646656048512\n", "Energy: -20.82143245342756 eV, DOS= 0.5912562595692882\n", "Energy: -20.78139241338752 eV, DOS= 0.5932577985586622\n", "Energy: -20.74135237334748 eV, DOS= 0.5952693478438263\n", "Energy: -20.70131233330744 eV, DOS= 0.5972909732246608\n", "Energy: -20.6612722932674 eV, DOS= 0.5993227410352052\n", "Energy: -20.621232253227358 eV, DOS= 0.6013647181488573\n", "Energy: -20.581192213187318 eV, DOS= 0.6034169719836556\n", "Energy: -20.541152173147278 eV, DOS= 0.6054795705074092\n", "Energy: -20.501112133107238 eV, DOS= 0.6075525822432128\n", "Energy: -20.461072093067198 eV, DOS= 0.6096360762748119\n", "Energy: -20.421032053027158 eV, DOS= 0.6117301222520587\n", "Energy: -20.380992012987118 eV, DOS= 0.6138347903964355\n", "Energy: -20.340951972947078 eV, DOS= 0.6159501515067195\n", "Energy: -20.300911932907038 eV, DOS= 0.6180762769646332\n", "Energy: -20.260871892866998 eV, DOS= 0.6202132387405282\n", "Energy: -20.220831852826958 eV, DOS= 0.622361109399246\n", "Energy: -20.180791812786918 eV, DOS= 0.6245199621060044\n", "Energy: -20.140751772746878 eV, DOS= 0.6266898706322571\n", "Energy: -20.100711732706838 eV, DOS= 0.6288709093617305\n", "Energy: -20.060671692666798 eV, DOS= 0.631063153296588\n", "Energy: -20.020631652626758 eV, DOS= 0.6332666780634613\n", "Energy: -19.980591612586718 eV, DOS= 0.6354815599197445\n", "Energy: -19.940551572546678 eV, DOS= 0.6377078757598394\n", "Energy: -19.900511532506638 eV, DOS= 0.6399457031216451\n", "Energy: -19.860471492466598 eV, DOS= 0.6421951201928364\n", "Energy: -19.820431452426558 eV, DOS= 0.6444562058174886\n", "Energy: -19.780391412386518 eV, DOS= 0.646729039502746\n", "Energy: -19.740351372346478 eV, DOS= 0.6490137014253471\n", "Energy: -19.700311332306438 eV, DOS= 0.6513102724384775\n", "Energy: -19.660271292266398 eV, DOS= 0.6536188340786429\n", "Energy: -19.620231252226358 eV, DOS= 0.6559394685725454\n", "Energy: -19.580191212186318 eV, DOS= 0.658272258844149\n", "Energy: -19.540151172146278 eV, DOS= 0.6606172885216721\n", "Energy: -19.500111132106237 eV, DOS= 0.6629746419449087\n", "Energy: -19.460071092066197 eV, DOS= 0.6653444041724197\n", "Energy: -19.420031052026157 eV, DOS= 0.6677266609889102\n", "Energy: -19.379991011986117 eV, DOS= 0.6701214989126915\n", "Energy: -19.339950971946077 eV, DOS= 0.6725290052032177\n", "Energy: -19.299910931906037 eV, DOS= 0.674949267868739\n", "Energy: -19.259870891865997 eV, DOS= 0.6773823756740659\n", "Energy: -19.219830851825957 eV, DOS= 0.6798284181482963\n", "Energy: -19.179790811785917 eV, DOS= 0.6822874855929262\n", "Energy: -19.139750771745877 eV, DOS= 0.6847596690896398\n", "Energy: -19.099710731705837 eV, DOS= 0.6872450605086895\n", "Energy: -19.059670691665797 eV, DOS= 0.6897437525169678\n", "Energy: -19.019630651625757 eV, DOS= 0.6922558385863877\n", "Energy: -18.979590611585717 eV, DOS= 0.6947814130023658\n", "Energy: -18.939550571545677 eV, DOS= 0.697320570872376\n", "Energy: -18.899510531505637 eV, DOS= 0.6998734081345399\n", "Energy: -18.859470491465597 eV, DOS= 0.7024400215664929\n", "Energy: -18.819430451425557 eV, DOS= 0.7050205087942181\n", "Energy: -18.779390411385517 eV, DOS= 0.7076149683011284\n", "Energy: -18.739350371345477 eV, DOS= 0.7102234994371073\n", "Energy: -18.699310331305437 eV, DOS= 0.7128462024277834\n", "Energy: -18.659270291265397 eV, DOS= 0.715483178383906\n", "Energy: -18.619230251225357 eV, DOS= 0.7181345293109089\n", "Energy: -18.579190211185317 eV, DOS= 0.7208003581183513\n", "Energy: -18.539150171145277 eV, DOS= 0.7234807686298866\n", "Energy: -18.499110131105237 eV, DOS= 0.7261758655929075\n", "Energy: -18.459070091065197 eV, DOS= 0.7288857546887761\n", "Energy: -18.419030051025157 eV, DOS= 0.7316105425428802\n", "Energy: -18.378990010985117 eV, DOS= 0.734350336734839\n", "Energy: -18.338949970945077 eV, DOS= 0.7371052458090742\n", "Energy: -18.298909930905037 eV, DOS= 0.739875379285316\n", "Energy: -18.258869890864997 eV, DOS= 0.7426608476692578\n", "Energy: -18.218829850824957 eV, DOS= 0.7454617624635617\n", "Energy: -18.178789810784917 eV, DOS= 0.7482782361788017\n", "Energy: -18.138749770744877 eV, DOS= 0.7511103823445658\n", "Energy: -18.098709730704837 eV, DOS= 0.7539583155209281\n", "Energy: -18.058669690664797 eV, DOS= 0.7568221513098607\n", "Energy: -18.018629650624757 eV, DOS= 0.759702006366936\n", "Energy: -17.978589610584716 eV, DOS= 0.7625979984130243\n", "Energy: -17.938549570544676 eV, DOS= 0.7655102462465309\n", "Energy: -17.898509530504636 eV, DOS= 0.7684388697553374\n", "Energy: -17.858469490464596 eV, DOS= 0.7713839899293146\n", "Energy: -17.818429450424556 eV, DOS= 0.7743457288726742\n", "Energy: -17.778389410384516 eV, DOS= 0.7773242098169223\n", "Energy: -17.738349370344476 eV, DOS= 0.7803195571336201\n", "Energy: -17.698309330304436 eV, DOS= 0.7833318963474921\n", "Energy: -17.658269290264396 eV, DOS= 0.786361354149722\n", "Energy: -17.618229250224356 eV, DOS= 0.7894080584115838\n", "Energy: -17.578189210184316 eV, DOS= 0.7924721381980017\n", "Energy: -17.538149170144276 eV, DOS= 0.7955537237815815\n", "Energy: -17.498109130104236 eV, DOS= 0.7986529466566699\n", "Energy: -17.458069090064196 eV, DOS= 0.8017699395537834\n", "Energy: -17.418029050024156 eV, DOS= 0.8049048364542628\n", "Energy: -17.377989009984116 eV, DOS= 0.8080577726048882\n", "Energy: -17.337948969944076 eV, DOS= 0.8112288845332365\n", "Energy: -17.297908929904036 eV, DOS= 0.8144183100627351\n", "Energy: -17.257868889863996 eV, DOS= 0.8176261883284286\n", "Energy: -17.217828849823956 eV, DOS= 0.8208526597926877\n", "Energy: -17.177788809783916 eV, DOS= 0.8240978662613013\n", "Energy: -17.137748769743876 eV, DOS= 0.8273619508998767\n", "Energy: -17.097708729703836 eV, DOS= 0.8306450582504289\n", "Energy: -17.057668689663796 eV, DOS= 0.8339473342484022\n", "Energy: -17.017628649623756 eV, DOS= 0.8372689262398171\n", "Energy: -16.977588609583716 eV, DOS= 0.8406099829987136\n", "Energy: -16.937548569543676 eV, DOS= 0.8439706547451633\n", "Energy: -16.897508529503636 eV, DOS= 0.8473510931632618\n", "Energy: -16.857468489463596 eV, DOS= 0.8507514514196836\n", "Energy: -16.817428449423556 eV, DOS= 0.8541718841824387\n", "Energy: -16.777388409383516 eV, DOS= 0.8576125476401467\n", "Energy: -16.737348369343476 eV, DOS= 0.8610735995214349\n", "Energy: -16.697308329303432 eV, DOS= 0.8645551991149568\n", "Energy: -16.657268289263392 eV, DOS= 0.8680575072894091\n", "Energy: -16.617228249223352 eV, DOS= 0.8715806865146642\n", "Energy: -16.577188209183312 eV, DOS= 0.8751249008822389\n", "Energy: -16.537148169143272 eV, DOS= 0.8786903161273286\n", "Energy: -16.497108129103232 eV, DOS= 0.8822770996504775\n", "Energy: -16.457068089063192 eV, DOS= 0.8858854205398744\n", "Energy: -16.417028049023152 eV, DOS= 0.8895154495943326\n", "Energy: -16.376988008983112 eV, DOS= 0.8931673593464742\n", "Energy: -16.336947968943072 eV, DOS= 0.8968413240867893\n", "Energy: -16.296907928903032 eV, DOS= 0.9005375198875449\n", "Energy: -16.256867888862992 eV, DOS= 0.9042561246279665\n", "Energy: -16.216827848822952 eV, DOS= 0.9079973180194669\n", "Energy: -16.176787808782912 eV, DOS= 0.9117612816316676\n", "Energy: -16.13674776874287 eV, DOS= 0.9155481989189671\n", "Energy: -16.09670772870283 eV, DOS= 0.9193582552476354\n", "Energy: -16.05666768866279 eV, DOS= 0.9231916379236991\n", "Energy: -16.01662764862275 eV, DOS= 0.9270485362214494\n", "Energy: -15.976587608582713 eV, DOS= 0.9309291414125128\n", "Energy: -15.936547568542673 eV, DOS= 0.9348336467956954\n", "Energy: -15.896507528502633 eV, DOS= 0.9387622477277264\n", "Energy: -15.856467488462593 eV, DOS= 0.9427151416546484\n", "Energy: -15.816427448422553 eV, DOS= 0.9466925281440404\n", "Energy: -15.776387408382513 eV, DOS= 0.9506946089180202\n", "Energy: -15.736347368342473 eV, DOS= 0.954721587887258\n", "Energy: -15.696307328302433 eV, DOS= 0.9587736711858706\n", "Energy: -15.656267288262393 eV, DOS= 0.9628510672071793\n", "Energy: -15.616227248222353 eV, DOS= 0.9669539866407152\n", "Energy: -15.576187208182313 eV, DOS= 0.9710826425101138\n", "Energy: -15.536147168142273 eV, DOS= 0.9752372502119483\n", "Energy: -15.496107128102233 eV, DOS= 0.979418027556144\n", "Energy: -15.456067088062193 eV, DOS= 0.9836251948073567\n", "Energy: -15.416027048022153 eV, DOS= 0.9878589747276187\n", "Energy: -15.375987007982113 eV, DOS= 0.9921195926203826\n", "Energy: -15.335946967942073 eV, DOS= 0.9964072763760141\n", "Energy: -15.295906927902033 eV, DOS= 1.0007222565186702\n", "Energy: -15.255866887861993 eV, DOS= 1.0050647662548762\n", "Energy: -15.215826847821953 eV, DOS= 1.0094350415236777\n", "Energy: -15.175786807781913 eV, DOS= 1.013833321048486\n", "Energy: -15.135746767741873 eV, DOS= 1.018259846390931\n", "Energy: -15.095706727701833 eV, DOS= 1.022714862006383\n", "Energy: -15.055666687661793 eV, DOS= 1.027198615301833\n", "Energy: -15.015626647621753 eV, DOS= 1.0317113566956713\n", "Energy: -14.975586607581713 eV, DOS= 1.0362533396799463\n", "Energy: -14.935546567541673 eV, DOS= 1.0408248208848376\n", "Energy: -14.895506527501633 eV, DOS= 1.0454260601461176\n", "Energy: -14.855466487461593 eV, DOS= 1.0500573205747656\n", "Energy: -14.815426447421553 eV, DOS= 1.0547188686300268\n", "Energy: -14.775386407381513 eV, DOS= 1.0594109741950826\n", "Energy: -14.735346367341473 eV, DOS= 1.0641339106564658\n", "Energy: -14.695306327301433 eV, DOS= 1.068887954986468\n", "Energy: -14.655266287261393 eV, DOS= 1.073673387829846\n", "Energy: -14.615226247221353 eV, DOS= 1.0784904935936466\n", "Energy: -14.575186207181313 eV, DOS= 1.083339560542365\n", "Energy: -14.535146167141272 eV, DOS= 1.088220880896487\n", "Energy: -14.495106127101232 eV, DOS= 1.0931347509366351\n", "Energy: -14.455066087061192 eV, DOS= 1.0980814711125568\n", "Energy: -14.415026047021152 eV, DOS= 1.1030613461576835\n", "Energy: -14.374986006981112 eV, DOS= 1.1080746852093846\n", "Energy: -14.334945966941072 eV, DOS= 1.1131218019362776\n", "Energy: -14.294905926901032 eV, DOS= 1.1182030146710802\n", "Energy: -14.254865886860992 eV, DOS= 1.1233186465522813\n", "Energy: -14.214825846820952 eV, DOS= 1.128469025672385\n", "Energy: -14.174785806780912 eV, DOS= 1.1336544852352737\n", "Energy: -14.134745766740872 eV, DOS= 1.138875363722722\n", "Energy: -14.094705726700832 eV, DOS= 1.1441320050702524\n", "Energy: -14.054665686660792 eV, DOS= 1.1494247588541429\n", "Energy: -14.014625646620752 eV, DOS= 1.154753980489545\n", "Energy: -13.974585606580712 eV, DOS= 1.1601200314410165\n", "Energy: -13.934545566540672 eV, DOS= 1.1655232794466028\n", "Energy: -13.894505526500632 eV, DOS= 1.1709640987564789\n", "Energy: -13.854465486460592 eV, DOS= 1.1764428703868839\n", "Energy: -13.814425446420552 eV, DOS= 1.1819599823917228\n", "Energy: -13.774385406380512 eV, DOS= 1.187515830152466\n", "Energy: -13.734345366340472 eV, DOS= 1.193110816688306\n", "Energy: -13.694305326300432 eV, DOS= 1.198745352988343\n", "Energy: -13.654265286260392 eV, DOS= 1.204419858367571\n", "Energy: -13.614225246220352 eV, DOS= 1.2101347608494366\n", "Energy: -13.574185206180312 eV, DOS= 1.2158904975767806\n", "Energy: -13.53414516614027 eV, DOS= 1.221687515253781\n", "Energy: -13.49410512610023 eV, DOS= 1.2275262706228975\n", "Energy: -13.45406508606019 eV, DOS= 1.2334072309787125\n", "Energy: -13.41402504602015 eV, DOS= 1.239330874723291\n", "Energy: -13.37398500598011 eV, DOS= 1.2452976919667431\n", "Energy: -13.33394496594007 eV, DOS= 1.2513081851779744\n", "Energy: -13.29390492590003 eV, DOS= 1.25736286989009\n", "Energy: -13.25386488585999 eV, DOS= 1.2634622754663076\n", "Energy: -13.21382484581995 eV, DOS= 1.2696069459330994\n", "Energy: -13.17378480577991 eV, DOS= 1.2757974408874355\n", "Energy: -13.13374476573987 eV, DOS= 1.2820343364856788\n", "Energy: -13.09370472569983 eV, DOS= 1.2883182265239745\n", "Energy: -13.05366468565979 eV, DOS= 1.294649723619195\n", "Energy: -13.01362464561975 eV, DOS= 1.3010294605027257\n", "Energy: -12.97358460557971 eV, DOS= 1.3074580914392573\n", "Energy: -12.93354456553967 eV, DOS= 1.3139362937856573\n", "Energy: -12.89350452549963 eV, DOS= 1.3204647697055418\n", "Energy: -12.85346448545959 eV, DOS= 1.327044248059282\n", "Energy: -12.81342444541955 eV, DOS= 1.3336754864895874\n", "Energy: -12.77338440537951 eV, DOS= 1.340359273727785\n", "Energy: -12.73334436533947 eV, DOS= 1.3470964321475598\n", "Energy: -12.69330432529943 eV, DOS= 1.3538878205981628\n", "Energy: -12.65326428525939 eV, DOS= 1.3607343375531624\n", "Energy: -12.61322424521935 eV, DOS= 1.3676369246162354\n", "Energy: -12.57318420517931 eV, DOS= 1.3745965704313525\n", "Energy: -12.53314416513927 eV, DOS= 1.3816143150534224\n", "Energy: -12.49310412509923 eV, DOS= 1.3886912548417065\n", "Energy: -12.45306408505919 eV, DOS= 1.3958285479512966\n", "Energy: -12.41302404501915 eV, DOS= 1.4030274205070212\n", "Energy: -12.37298400497911 eV, DOS= 1.4102891735607244\n", "Energy: -12.33294396493907 eV, DOS= 1.4176151909479235\n", "Energy: -12.29290392489903 eV, DOS= 1.425006948180337\n", "Energy: -12.25286388485899 eV, DOS= 1.4324660225353008\n", "Energy: -12.21282384481895 eV, DOS= 1.439994104530162\n", "Energy: -12.17278380477891 eV, DOS= 1.4475930110048931\n", "Energy: -12.13274376473887 eV, DOS= 1.455264700078284\n", "Energy: -12.09270372469883 eV, DOS= 1.4630112882900217\n", "Energy: -12.05266368465879 eV, DOS= 1.4708350703058877\n", "Energy: -12.012623644618749 eV, DOS= 1.4787385416336374\n", "Energy: -11.972583604578709 eV, DOS= 1.4867244248894727\n", "Energy: -11.932543564538669 eV, DOS= 1.4947957002659342\n", "Energy: -11.892503524498629 eV, DOS= 1.5029556409893825\n", "Energy: -11.852463484458589 eV, DOS= 1.5112078547259435\n", "Energy: -11.812423444418549 eV, DOS= 1.5195563321061094\n", "Energy: -11.772383404378509 eV, DOS= 1.5280055038059444\n", "Energy: -11.732343364338469 eV, DOS= 1.5365603079555774\n", "Energy: -11.692303324298429 eV, DOS= 1.5452262700713015\n", "Energy: -11.652263284258389 eV, DOS= 1.5540095982448816\n", "Energy: -11.612223244218349 eV, DOS= 1.5629172970169394\n", "Energy: -11.572183204178309 eV, DOS= 1.5719573042484578\n", "Energy: -11.532143164138269 eV, DOS= 1.5811386564622834\n", "Energy: -11.492103124098229 eV, DOS= 1.590471689631579\n", "Energy: -11.452063084058189 eV, DOS= 1.5999682843803835\n", "Energy: -11.412023044018149 eV, DOS= 1.6096421671912386\n", "Energy: -11.371983003978109 eV, DOS= 1.6195092827367872\n", "Energy: -11.331942963938069 eV, DOS= 1.6295882571990798\n", "Energy: -11.291902923898029 eV, DOS= 1.6399009789065249\n", "Energy: -11.251862883857989 eV, DOS= 1.6504733315046858\n", "Energy: -11.211822843817949 eV, DOS= 1.6613361272284175\n", "Energy: -11.171782803777909 eV, DOS= 1.672526305194084\n", "Energy: -11.131742763737869 eV, DOS= 1.6840884843085735\n", "Energy: -11.091702723697829 eV, DOS= 1.6960769959400788\n", "Energy: -11.051662683657788 eV, DOS= 1.708558573420413\n", "Energy: -11.011622643617748 eV, DOS= 1.7216159524378538\n", "Energy: -10.971582603577708 eV, DOS= 1.7353527523960997\n", "Energy: -10.931542563537668 eV, DOS= 1.7499001867475765\n", "Energy: -10.891502523497628 eV, DOS= 1.7654264284775805\n", "Energy: -10.851462483457588 eV, DOS= 1.7821499010139155\n", "Energy: -10.811422443417548 eV, DOS= 1.800358490348029\n", "Energy: -10.771382403377508 eV, DOS= 1.820437889940655\n", "Energy: -10.731342363337468 eV, DOS= 1.8429143855942014\n", "Energy: -10.691302323297428 eV, DOS= 1.8685211150130037\n", "Energy: -10.651262283257388 eV, DOS= 1.8983037051826233\n", "Energy: -10.611222243217348 eV, DOS= 1.933794361176308\n", "Energy: -10.571182203177308 eV, DOS= 1.9773099070515694\n", "Energy: -10.531142163137268 eV, DOS= 2.0324851394945993\n", "Energy: -10.491102123097228 eV, DOS= 2.1052782593586716\n", "Energy: -10.451062083057188 eV, DOS= 2.2059871833995657\n", "Energy: -10.411022043017148 eV, DOS= 2.3536056704022115\n", "Energy: -10.370982002977108 eV, DOS= 2.5861262034862613\n", "Energy: -10.330941962937068 eV, DOS= 2.98774135878299\n", "Energy: -10.290901922897028 eV, DOS= 3.7704267161977993\n", "Energy: -10.250861882856988 eV, DOS= 5.545140080870277\n", "Energy: -10.210821842816948 eV, DOS= 9.946357746368099\n", "Energy: -10.170781802776908 eV, DOS= 14.57429057567235\n", "Energy: -10.130741762736868 eV, DOS= 9.196456382411023\n", "Energy: -10.090701722696828 eV, DOS= 5.250427736068647\n", "Energy: -10.050661682656788 eV, DOS= 3.6848661810534256\n", "Energy: -10.010621642616748 eV, DOS= 2.9945301348110855\n", "Energy: -9.970581602576708 eV, DOS= 2.6454777783688144\n", "Energy: -9.930541562536668 eV, DOS= 2.4501516735661935\n", "Energy: -9.890501522496628 eV, DOS= 2.3329081178608635\n", "Energy: -9.850461482456588 eV, DOS= 2.259184061491215\n", "Energy: -9.810421442416548 eV, DOS= 2.211532780980782\n", "Energy: -9.770381402376508 eV, DOS= 2.1804244926541214\n", "Energy: -9.730341362336468 eV, DOS= 2.160313551934415\n", "Energy: -9.690301322296428 eV, DOS= 2.147801681929806\n", "Energy: -9.650261282256388 eV, DOS= 2.14071534851463\n", "Energy: -9.610221242216348 eV, DOS= 2.1376133812698175\n", "Energy: -9.570181202176308 eV, DOS= 2.1375104519080312\n", "Energy: -9.530141162136267 eV, DOS= 2.139714877913987\n", "Energy: -9.490101122096227 eV, DOS= 2.143729853258052\n", "Energy: -9.450061082056187 eV, DOS= 2.1491913105491016\n", "Energy: -9.410021042016147 eV, DOS= 2.155827694655292\n", "Energy: -9.369981001976107 eV, DOS= 2.1634332541761645\n", "Energy: -9.329940961936067 eV, DOS= 2.1718499042289405\n", "Energy: -9.289900921896027 eV, DOS= 2.1809546587396618\n", "Energy: -9.249860881855987 eV, DOS= 2.190650762158111\n", "Energy: -9.209820841815947 eV, DOS= 2.200861327715448\n", "Energy: -9.169780801775907 eV, DOS= 2.2115247048707816\n", "Energy: -9.129740761735867 eV, DOS= 2.2225910594322102\n", "Energy: -9.089700721695827 eV, DOS= 2.2340198170062626\n", "Energy: -9.049660681655787 eV, DOS= 2.2457777296198387\n", "Energy: -9.009620641615747 eV, DOS= 2.25783739792868\n", "Energy: -8.969580601575707 eV, DOS= 2.270176130439907\n", "Energy: -8.929540561535667 eV, DOS= 2.282775054777381\n", "Energy: -8.889500521495627 eV, DOS= 2.295618419363378\n", "Energy: -8.849460481455587 eV, DOS= 2.308693040332557\n", "Energy: -8.809420441415547 eV, DOS= 2.321987860197615\n", "Energy: -8.769380401375507 eV, DOS= 2.3354935932228216\n", "Energy: -8.729340361335467 eV, DOS= 2.349202438599719\n", "Energy: -8.689300321295427 eV, DOS= 2.363107847030774\n", "Energy: -8.649260281255387 eV, DOS= 2.3772043296747802\n", "Energy: -8.609220241215347 eV, DOS= 2.391487300911873\n", "Energy: -8.569180201175307 eV, DOS= 2.4059529482761426\n", "Energy: -8.529140161135267 eV, DOS= 2.4205981243392003\n", "Energy: -8.489100121095227 eV, DOS= 2.435420256428809\n", "Energy: -8.449060081055187 eV, DOS= 2.4504172709157515\n", "Energy: -8.409020041015147 eV, DOS= 2.465587529458367\n", "Energy: -8.368980000975107 eV, DOS= 2.48092977511175\n", "Energy: -8.328939960935067 eV, DOS= 2.4964430866093865\n", "Energy: -8.288899920895027 eV, DOS= 2.5121268394477703\n", "Energy: -8.248859880854987 eV, DOS= 2.52798067265486\n", "Energy: -8.208819840814947 eV, DOS= 2.5440044603292895\n", "Energy: -8.168779800774907 eV, DOS= 2.560198287197442\n", "Energy: -8.128739760734867 eV, DOS= 2.5765624275675445\n", "Energy: -8.088699720694827 eV, DOS= 2.593097327166814\n", "Energy: -8.048659680654787 eV, DOS= 2.609803587433547\n", "Energy: -8.008619640614747 eV, DOS= 2.6266819519051956\n", "Energy: -7.9685796005747065 eV, DOS= 2.6437332944055374\n", "Energy: -7.9285395605346665 eV, DOS= 2.6609586087772876\n", "Energy: -7.888499520494626 eV, DOS= 2.6783589999476685\n", "Energy: -7.848459480454586 eV, DOS= 2.6959356761491864\n", "Energy: -7.808419440414546 eV, DOS= 2.713689942140995\n", "Energy: -7.768379400374506 eV, DOS= 2.731623193302916\n", "Energy: -7.728339360334466 eV, DOS= 2.7497369104906895\n", "Energy: -7.688299320294426 eV, DOS= 2.7680326555575503\n", "Energy: -7.648259280254386 eV, DOS= 2.7865120674631516\n", "Energy: -7.608219240214346 eV, DOS= 2.8051768588965094\n", "Energy: -7.568179200174306 eV, DOS= 2.8240288133573057\n", "Energy: -7.528139160134266 eV, DOS= 2.8430697826403692\n", "Energy: -7.488099120094226 eV, DOS= 2.8623016846808134\n", "Energy: -7.448059080054186 eV, DOS= 2.8817265017197125\n", "Energy: -7.408019040014146 eV, DOS= 2.9013462787579565\n", "Energy: -7.367978999974106 eV, DOS= 2.921163122269062\n", "Energy: -7.327938959934066 eV, DOS= 2.9411791991439222\n", "Energy: -7.287898919894026 eV, DOS= 2.9613967358484334\n", "Energy: -7.247858879853986 eV, DOS= 2.981818017772403\n", "Energy: -7.207818839813946 eV, DOS= 3.0024453887542357\n", "Energy: -7.167778799773906 eV, DOS= 3.023281250766661\n", "Energy: -7.127738759733866 eV, DOS= 3.0443280637511654\n", "Energy: -7.087698719693826 eV, DOS= 3.0655883455897603\n", "Energy: -7.047658679653786 eV, DOS= 3.087064672204644\n", "Energy: -7.007618639613746 eV, DOS= 3.1087596777780764\n", "Energy: -6.967578599573706 eV, DOS= 3.130676055085046\n", "Energy: -6.927538559533666 eV, DOS= 3.1528165559322665\n", "Energy: -6.887498519493626 eV, DOS= 3.175183991699226\n", "Energy: -6.847458479453586 eV, DOS= 3.197781233975958\n", "Energy: -6.807418439413546 eV, DOS= 3.2206112152948756\n", "Energy: -6.767378399373506 eV, DOS= 3.2436769299526684\n", "Energy: -6.727338359333466 eV, DOS= 3.2669814349208144\n", "Energy: -6.687298319293426 eV, DOS= 3.2905278508418867\n", "Energy: -6.647258279253386 eV, DOS= 3.3143193631110632\n", "Energy: -6.607218239213346 eV, DOS= 3.3383592230413646\n", "Energy: -6.567178199173306 eV, DOS= 3.362650749112458\n", "Energy: -6.527138159133266 eV, DOS= 3.3871973283027694\n", "Energy: -6.4870981190932255 eV, DOS= 3.412002417505025\n", "Energy: -6.4470580790531855 eV, DOS= 3.4370695450257456\n", "Energy: -6.4070180390131455 eV, DOS= 3.4624023121702914\n", "Energy: -6.3669779989731055 eV, DOS= 3.4880043949134856\n", "Energy: -6.326937958933065 eV, DOS= 3.513879545658839\n", "Energy: -6.286897918893025 eV, DOS= 3.5400315950864214\n", "Energy: -6.246857878852985 eV, DOS= 3.5664644540936736\n", "Energy: -6.206817838812945 eV, DOS= 3.5931821158293746\n", "Energy: -6.166777798772905 eV, DOS= 3.620188657825234\n", "Energy: -6.126737758732865 eV, DOS= 3.6474882442272256\n", "Energy: -6.086697718692825 eV, DOS= 3.675085128129857\n", "Energy: -6.046657678652785 eV, DOS= 3.702983654017571\n", "Energy: -6.006617638612745 eV, DOS= 3.731188260317056\n", "Energy: -5.966577598572705 eV, DOS= 3.7597034820637187\n", "Energy: -5.926537558532665 eV, DOS= 3.7885339536883786\n", "Energy: -5.886497518492625 eV, DOS= 3.8176844119280595\n", "Energy: -5.846457478452585 eV, DOS= 3.847159698865601\n", "Energy: -5.806417438412545 eV, DOS= 3.8769647651052224\n", "Energy: -5.766377398372505 eV, DOS= 3.907104673088497\n", "Energy: -5.726337358332465 eV, DOS= 3.937584600557331\n", "Energy: -5.686297318292425 eV, DOS= 3.968409844171224\n", "Energy: -5.646257278252385 eV, DOS= 3.9995858232852255\n", "Energy: -5.606217238212345 eV, DOS= 4.031118083896636\n", "Energy: -5.566177198172305 eV, DOS= 4.063012302767985\n", "Energy: -5.526137158132265 eV, DOS= 4.095274291735245\n", "Energy: -5.486097118092225 eV, DOS= 4.127910002209969\n", "Energy: -5.446057078052185 eV, DOS= 4.160925529885321\n", "Energy: -5.406017038012145 eV, DOS= 4.1943271196552825\n", "Energy: -5.365976997972105 eV, DOS= 4.228121170759097\n", "Energy: -5.325936957932065 eV, DOS= 4.262314242160949\n", "Energy: -5.285896917892025 eV, DOS= 4.296913058178052\n", "Energy: -5.245856877851985 eV, DOS= 4.331924514369553\n", "Energy: -5.205816837811945 eV, DOS= 4.367355683699502\n", "Energy: -5.165776797771905 eV, DOS= 4.403213822988712\n", "Energy: -5.125736757731865 eV, DOS= 4.43950637967117\n", "Energy: -5.085696717691825 eV, DOS= 4.476240998869781\n", "Energy: -5.045656677651785 eV, DOS= 4.5134255308107285\n", "Energy: -5.005616637611745 eV, DOS= 4.551068038592853\n", "Energy: -4.9655765975717046 eV, DOS= 4.589176806332169\n", "Energy: -4.9255365575316645 eV, DOS= 4.6277603477028935\n", "Energy: -4.8854965174916245 eV, DOS= 4.666827414894889\n", "Energy: -4.8454564774515845 eV, DOS= 4.7063870080129995\n", "Energy: -4.8054164374115445 eV, DOS= 4.7464483849414325\n", "Energy: -4.765376397371504 eV, DOS= 4.787021071700243\n", "Energy: -4.725336357331464 eV, DOS= 4.828114873320988\n", "Energy: -4.685296317291424 eV, DOS= 4.869739885272783\n", "Energy: -4.645256277251384 eV, DOS= 4.911906505468655\n", "Energy: -4.605216237211344 eV, DOS= 4.954625446887155\n", "Energy: -4.565176197171304 eV, DOS= 4.997907750844569\n", "Energy: -4.525136157131264 eV, DOS= 5.041764800956024\n", "Energy: -4.485096117091224 eV, DOS= 5.086208337826795\n", "Energy: -4.445056077051184 eV, DOS= 5.131250474515989\n", "Energy: -4.405016037011144 eV, DOS= 5.176903712820948\n", "Energy: -4.364975996971104 eV, DOS= 5.223180960430307\n", "Energy: -4.324935956931064 eV, DOS= 5.270095548999442\n", "Energy: -4.284895916891024 eV, DOS= 5.317661253204708\n", "Energy: -4.244855876850984 eV, DOS= 5.365892310837063\n", "Energy: -4.204815836810944 eV, DOS= 5.414803443999986\n", "Energy: -4.164775796770904 eV, DOS= 5.464409881480218\n", "Energy: -4.124735756730864 eV, DOS= 5.5147273823664715\n", "Energy: -4.084695716690824 eV, DOS= 5.565772260995382\n", "Energy: -4.044655676650784 eV, DOS= 5.617561413309498\n", "Energy: -4.004615636610744 eV, DOS= 5.670112344719396\n", "Energy: -3.964575596570704 eV, DOS= 5.723443199567619\n", "Energy: -3.924535556530664 eV, DOS= 5.7775727923005284\n", "Energy: -3.8844955164906203 eV, DOS= 5.832520640460735\n", "Energy: -3.8444554764505803 eV, DOS= 5.8883069996230075\n", "Energy: -3.8044154364105403 eV, DOS= 5.944952900403834\n", "Energy: -3.7643753963705002 eV, DOS= 6.002480187687024\n", "Energy: -3.72433535633046 eV, DOS= 6.060911562217171\n", "Energy: -3.68429531629042 eV, DOS= 6.120270624725836\n", "Energy: -3.64425527625038 eV, DOS= 6.180581922767371\n", "Energy: -3.60421523621034 eV, DOS= 6.241871000456871\n", "Energy: -3.5641751961703 eV, DOS= 6.3041644513165895\n", "Energy: -3.52413515613026 eV, DOS= 6.367489974456468\n", "Energy: -3.48409511609022 eV, DOS= 6.431876434330619\n", "Energy: -3.44405507605018 eV, DOS= 6.49735392433338\n", "Energy: -3.40401503601014 eV, DOS= 6.563953834521678\n", "Energy: -3.3639749959701 eV, DOS= 6.631708923772771\n", "Energy: -3.32393495593006 eV, DOS= 6.700653396715056\n", "Energy: -3.28389491589002 eV, DOS= 6.770822985800235\n", "Energy: -3.24385487584998 eV, DOS= 6.84225503891488\n", "Energy: -3.20381483580994 eV, DOS= 6.914988612968781\n", "Energy: -3.1637747957699 eV, DOS= 6.989064573935409\n", "Energy: -3.12373475572986 eV, DOS= 7.064525703864772\n", "Energy: -3.08369471568982 eV, DOS= 7.141416815437632\n", "Energy: -3.0436546756497798 eV, DOS= 7.219784874684221\n", "Energy: -3.0036146356097397 eV, DOS= 7.299679132551599\n", "Energy: -2.9635745955696997 eV, DOS= 7.381151266069197\n", "Energy: -2.9235345555296597 eV, DOS= 7.464255529939348\n", "Energy: -2.8834945154896197 eV, DOS= 7.54904891946047\n", "Energy: -2.8434544754495796 eV, DOS= 7.635591345785449\n", "Energy: -2.8034144354095396 eV, DOS= 7.723945824622022\n", "Energy: -2.7633743953694996 eV, DOS= 7.814178679598783\n", "Energy: -2.7233343553294596 eV, DOS= 7.906359761652748\n", "Energy: -2.6832943152894195 eV, DOS= 8.000562685942308\n", "Energy: -2.6432542752493795 eV, DOS= 8.096865087958824\n", "Energy: -2.6032142352093395 eV, DOS= 8.195348900697013\n", "Energy: -2.5631741951692995 eV, DOS= 8.296100654962467\n", "Energy: -2.5231341551292594 eV, DOS= 8.39921180513762\n", "Energy: -2.4830941150892194 eV, DOS= 8.504779083006687\n", "Energy: -2.4430540750491794 eV, DOS= 8.612904882559596\n", "Energy: -2.4030140350091393 eV, DOS= 8.723697679059246\n", "Energy: -2.3629739949690993 eV, DOS= 8.837272486078007\n", "Energy: -2.3229339549290593 eV, DOS= 8.953751354692837\n", "Energy: -2.2828939148890193 eV, DOS= 9.07326391959084\n", "Energy: -2.2428538748489792 eV, DOS= 9.195947997488137\n", "Energy: -2.202813834808939 eV, DOS= 9.321950244027216\n", "Energy: -2.162773794768899 eV, DOS= 9.451426876209606\n", "Energy: -2.122733754728859 eV, DOS= 9.584544468470877\n", "Energy: -2.082693714688819 eV, DOS= 9.721480831750505\n", "Energy: -2.042653674648779 eV, DOS= 9.862425986389669\n", "Energy: -2.002613634608739 eV, DOS= 10.007583241466346\n", "Energy: -1.962573594568699 eV, DOS= 10.157170395321092\n", "Energy: -1.922533554528659 eV, DOS= 10.311421074631854\n", "Energy: -1.882493514488619 eV, DOS= 10.470586232597011\n", "Energy: -1.842453474448579 eV, DOS= 10.634935830743808\n", "Energy: -1.802413434408539 eV, DOS= 10.804760733837732\n", "Energy: -1.762373394368499 eV, DOS= 10.980374853645483\n", "Energy: -1.722333354328459 eV, DOS= 11.162117585355835\n", "Energy: -1.6822933142884189 eV, DOS= 11.35035659094337\n", "Energy: -1.6422532742483789 eV, DOS= 11.545490997617343\n", "Energy: -1.6022132342083388 eV, DOS= 11.747955098147873\n", "Energy: -1.5621731941682988 eV, DOS= 11.958222665447524\n", "Energy: -1.5221331541282588 eV, DOS= 12.176812029645255\n", "Energy: -1.4820931140882188 eV, DOS= 12.40429211731806\n", "Energy: -1.4420530740481787 eV, DOS= 12.64128972819503\n", "Energy: -1.4020130340081387 eV, DOS= 12.888498439039173\n", "Energy: -1.3619729939680987 eV, DOS= 13.146689702645382\n", "Energy: -1.3219329539280587 eV, DOS= 13.416726996878422\n", "Energy: -1.2818929138880186 eV, DOS= 13.699584357707344\n", "Energy: -1.2418528738479786 eV, DOS= 13.996371462280699\n", "Energy: -1.2018128338079386 eV, DOS= 14.308368939172404\n", "Energy: -1.1617727937678985 eV, DOS= 14.637080468586253\n", "Energy: -1.1217327537278585 eV, DOS= 14.98431407331288\n", "Energy: -1.0816927136878185 eV, DOS= 15.352317635795345\n", "Energy: -1.0416526736477785 eV, DOS= 15.74402330904482\n", "Energy: -1.0016126336077384 eV, DOS= 16.16353216003278\n", "Energy: -0.9615725935676984 eV, DOS= 16.617194879366103\n", "Energy: -0.9215325535276584 eV, DOS= 17.11641726772313\n", "Energy: -0.8814925134876184 eV, DOS= 17.686648059437402\n", "Energy: -0.8414524734475783 eV, DOS= 18.40710175784724\n", "Energy: -0.8014124334075383 eV, DOS= 19.724619980691855\n", "Energy: -0.7613723933674983 eV, DOS= 25.93454549564039\n", "Energy: -0.7213323533274583 eV, DOS= 20.09187236332437\n", "Energy: -0.6812923132874182 eV, DOS= 20.812462196617354\n", "Energy: -0.6412522732473782 eV, DOS= 24.419206491153847\n", "Energy: -0.6012122332073382 eV, DOS= 23.305599997270395\n", "Energy: -0.5611721931672982 eV, DOS= 22.7561590372405\n", "Energy: -0.5211321531272581 eV, DOS= 23.897467364224422\n", "Energy: -0.4810921130872181 eV, DOS= 26.690940315365317\n", "Energy: -0.4410520730471781 eV, DOS= 43.48038237598622\n", "Energy: -0.40101203300713806 eV, DOS= 30.893975144710875\n", "Energy: -0.36097199296709803 eV, DOS= 53.68684906733481\n", "Energy: -0.320931952927058 eV, DOS= 35.48574067881716\n", "Energy: -0.280891912887018 eV, DOS= 32.92233170648539\n", "Energy: -0.24085187284697795 eV, DOS= 34.03784648082794\n", "Energy: -0.20081183280693793 eV, DOS= 36.00227391037041\n", "Energy: -0.1607717927668979 eV, DOS= 38.528405782942826\n", "Energy: -0.12073175272685788 eV, DOS= 41.647150186851995\n", "Energy: -0.08069171268681785 eV, DOS= 45.5152320774736\n", "Energy: -0.040651672646777826 eV, DOS= 50.419578518419044\n", "Energy: -0.0006116326067377997 eV, DOS= 56.85813231546884\n", "Energy: 0.039428407433302226 eV, DOS= 65.72459299603263\n", "Energy: 0.07946844747334225 eV, DOS= 78.6538604187994\n", "Energy: 0.11950848751338228 eV, DOS= 98.0457107107999\n", "Energy: 0.1595485275534223 eV, DOS= 120.98248082410412\n", "Energy: 0.19958856759346233 eV, DOS= 122.08521683354613\n", "Energy: 0.23962860763350236 eV, DOS= 100.70406821133807\n", "Energy: 0.2796686476735424 eV, DOS= 77.66258074564763\n", "Energy: 0.3197086877135824 eV, DOS= 57.9196632664096\n", "Energy: 0.35974872775362243 eV, DOS= 47.498272312506494\n", "Energy: 0.39978876779366246 eV, DOS= 45.17804949887591\n", "Energy: 0.4398288078337025 eV, DOS= 47.85845665521454\n", "Energy: 0.4798688478737425 eV, DOS= 53.28586336570986\n", "Energy: 0.5199088879137825 eV, DOS= 59.08838333035445\n", "Energy: 0.5599489279538226 eV, DOS= 60.8178209535247\n", "Energy: 0.5999889679938626 eV, DOS= 56.94967283575639\n", "Energy: 0.6400290080339026 eV, DOS= 55.49605824959873\n", "Energy: 0.6800690480739426 eV, DOS= 57.87608788437814\n", "Energy: 0.7201090881139827 eV, DOS= 62.33640290843092\n", "Energy: 0.7601491281540227 eV, DOS= 67.9158599117557\n", "Energy: 0.8001891681940627 eV, DOS= 75.24206722979497\n", "Energy: 0.8402292082341027 eV, DOS= 96.44915086821958\n", "Energy: 0.8802692482741428 eV, DOS= 167.33625100728514\n", "Energy: 0.9203092883141828 eV, DOS= 118.01274947608356\n", "Energy: 0.9603493283542228 eV, DOS= 92.50636014630078\n", "Energy: 1.0003893683942628 eV, DOS= 83.42382036947826\n", "Energy: 1.0404294084343029 eV, DOS= 69.9274388690739\n", "Energy: 1.080469448474343 eV, DOS= 59.19701597279734\n", "Energy: 1.120509488514383 eV, DOS= 51.7187702170248\n", "Energy: 1.160549528554423 eV, DOS= 46.34954147319376\n", "Energy: 1.200589568594463 eV, DOS= 42.506244632267\n", "Energy: 1.240629608634503 eV, DOS= 40.35224869508627\n", "Energy: 1.280669648674543 eV, DOS= 42.831824432110814\n", "Energy: 1.320709688714583 eV, DOS= 48.25852209871403\n", "Energy: 1.360749728754623 eV, DOS= 35.30592546334993\n", "Energy: 1.400789768794663 eV, DOS= 31.044504908004804\n", "Energy: 1.4408298088347031 eV, DOS= 28.999764180287084\n", "Energy: 1.4808698488747432 eV, DOS= 27.78664514003614\n", "Energy: 1.5209098889147832 eV, DOS= 27.269269086334788\n", "Energy: 1.5609499289548232 eV, DOS= 27.814414962511666\n", "Energy: 1.6009899689948632 eV, DOS= 30.514189711747587\n", "Energy: 1.6410300090349033 eV, DOS= 36.72324379420426\n", "Energy: 1.6810700490749433 eV, DOS= 41.32079469918603\n", "Energy: 1.7211100891149833 eV, DOS= 37.98036587270214\n", "Energy: 1.7611501291550233 eV, DOS= 34.0744095252412\n", "Energy: 1.8011901691950634 eV, DOS= 32.827536117187435\n", "Energy: 1.8412302092351034 eV, DOS= 33.52764241141964\n", "Energy: 1.8812702492751434 eV, DOS= 33.06904935923252\n", "Energy: 1.9213102893151834 eV, DOS= 31.461847552362403\n", "Energy: 1.9613503293552235 eV, DOS= 32.2935761516739\n", "Energy: 2.0013903693952635 eV, DOS= 37.75717380452875\n", "Energy: 2.0414304094353035 eV, DOS= 50.07975275235274\n", "Energy: 2.0814704494753435 eV, DOS= 65.09841953710016\n", "Energy: 2.1215104895153836 eV, DOS= 52.75933480403267\n", "Energy: 2.1615505295554236 eV, DOS= 40.395204129904194\n", "Energy: 2.2015905695954636 eV, DOS= 36.60773636121512\n", "Energy: 2.2416306096355036 eV, DOS= 39.09968887438111\n", "Energy: 2.2816706496755437 eV, DOS= 73.26921269569725\n", "Energy: 2.3217106897155837 eV, DOS= 49.29472854534451\n", "Energy: 2.3617507297556237 eV, DOS= 34.71390115249518\n", "Energy: 2.4017907697956637 eV, DOS= 32.56231068405055\n", "Energy: 2.4418308098357038 eV, DOS= 35.95781916934704\n", "Energy: 2.4818708498757474 eV, DOS= 45.84272123830375\n", "Energy: 2.5219108899157874 eV, DOS= 48.48740347170113\n", "Energy: 2.5619509299558274 eV, DOS= 40.3560423199766\n", "Energy: 2.6019909699958674 eV, DOS= 36.27518183740322\n", "Energy: 2.6420310100359075 eV, DOS= 39.18188287314462\n", "Energy: 2.6820710500759475 eV, DOS= 53.84342353577922\n", "Energy: 2.7221110901159875 eV, DOS= 47.063023475040836\n", "Energy: 2.7621511301560275 eV, DOS= 44.26600456350353\n", "Energy: 2.8021911701960676 eV, DOS= 49.89906161499871\n", "Energy: 2.8422312102361076 eV, DOS= 64.72360145564181\n", "Energy: 2.8822712502761476 eV, DOS= 53.158283089360914\n", "Energy: 2.9223112903161876 eV, DOS= 51.58952760621516\n", "Energy: 2.9623513303562277 eV, DOS= 56.2939458567882\n", "Energy: 3.0023913703962677 eV, DOS= 46.823820234943504\n", "Energy: 3.0424314104363077 eV, DOS= 39.907355121415314\n", "Energy: 3.0824714504763477 eV, DOS= 38.638521940256226\n", "Energy: 3.1225114905163878 eV, DOS= 40.898970514264576\n", "Energy: 3.162551530556428 eV, DOS= 46.2313667199504\n", "Energy: 3.202591570596468 eV, DOS= 54.18827767928663\n", "Energy: 3.242631610636508 eV, DOS= 61.50841401115561\n", "Energy: 3.282671650676548 eV, DOS= 65.72244671621564\n", "Energy: 3.322711690716588 eV, DOS= 69.00342037350595\n", "Energy: 3.362751730756628 eV, DOS= 71.32412327386952\n", "Energy: 3.402791770796668 eV, DOS= 71.89382306289683\n", "Energy: 3.442831810836708 eV, DOS= 70.91421983629571\n", "Energy: 3.482871850876748 eV, DOS= 69.18743712916411\n", "Energy: 3.522911890916788 eV, DOS= 67.06081249279578\n", "Energy: 3.562951930956828 eV, DOS= 63.835198941584\n", "Energy: 3.602991970996868 eV, DOS= 58.92667001526503\n", "Energy: 3.643032011036908 eV, DOS= 52.9530915745366\n", "Energy: 3.683072051076948 eV, DOS= 47.0807113330626\n", "Energy: 3.723112091116988 eV, DOS= 42.04655832999164\n", "Energy: 3.763152131157028 eV, DOS= 38.02946406475992\n", "Energy: 3.803192171197068 eV, DOS= 34.92072813958894\n", "Energy: 3.8432322112371082 eV, DOS= 32.534172244410215\n", "Energy: 3.8832722512771483 eV, DOS= 30.69516919959211\n", "Energy: 3.9233122913171883 eV, DOS= 29.264144123117426\n", "Energy: 3.9633523313572283 eV, DOS= 28.135844569942737\n", "Energy: 4.003392371397268 eV, DOS= 27.232396216599675\n", "Energy: 4.043432411437308 eV, DOS= 26.49626325347305\n", "Energy: 4.083472451477348 eV, DOS= 25.88465154217311\n", "Energy: 4.123512491517388 eV, DOS= 25.365413627957594\n", "Energy: 4.163552531557428 eV, DOS= 24.91414739147566\n", "Energy: 4.2035925715974685 eV, DOS= 24.512161079961746\n", "Energy: 4.2436326116375085 eV, DOS= 24.145044219975954\n", "Energy: 4.2836726516775485 eV, DOS= 23.801655741765575\n", "Energy: 4.3237126917175885 eV, DOS= 23.47339780014318\n", "Energy: 4.363752731757629 eV, DOS= 23.15368507382375\n", "Energy: 4.403792771797669 eV, DOS= 22.8375480733308\n", "Energy: 4.443832811837709 eV, DOS= 22.521328741474836\n", "Energy: 4.483872851877749 eV, DOS= 22.20244017164793\n", "Energy: 4.523912891917789 eV, DOS= 21.87917156058256\n", "Energy: 4.563952931957829 eV, DOS= 21.550525883936256\n", "Energy: 4.603992971997869 eV, DOS= 21.21608212714919\n", "Energy: 4.644033012037909 eV, DOS= 20.87587682399781\n", "Energy: 4.684073052077949 eV, DOS= 20.530301568434762\n", "Energy: 4.724113092117989 eV, DOS= 20.18001436853486\n", "Energy: 4.764153132158029 eV, DOS= 19.825863421516107\n", "Energy: 4.804193172198069 eV, DOS= 19.468822267103047\n", "Energy: 4.844233212238109 eV, DOS= 19.10993544298105\n", "Energy: 4.884273252278149 eV, DOS= 18.750273808907895\n", "Energy: 4.924313292318189 eV, DOS= 18.390898687738847\n", "Energy: 4.964353332358229 eV, DOS= 18.032833934220875\n", "Energy: 5.004393372398269 eV, DOS= 17.677045011839056\n", "Energy: 5.044433412438309 eV, DOS= 17.32442414795557\n", "Energy: 5.084473452478349 eV, DOS= 16.975780652976564\n", "Energy: 5.124513492518389 eV, DOS= 16.63183552955657\n", "Energy: 5.164553532558429 eV, DOS= 16.293219558814883\n", "Energy: 5.204593572598469 eV, DOS= 15.960474126483643\n", "Energy: 5.244633612638509 eV, DOS= 15.634054136894896\n", "Energy: 5.284673652678549 eV, DOS= 15.314332451227532\n", "Energy: 5.324713692718589 eV, DOS= 15.001605373957508\n", "Energy: 5.364753732758629 eV, DOS= 14.69609879449509\n", "Energy: 5.404793772798669 eV, DOS= 14.397974667226368\n", "Energy: 5.444833812838709 eV, DOS= 14.107337581132544\n", "Energy: 5.484873852878749 eV, DOS= 13.82424122927656\n", "Energy: 5.524913892918789 eV, DOS= 13.548694638661958\n", "Energy: 5.564953932958829 eV, DOS= 13.280668062729482\n", "Energy: 5.604993972998869 eV, DOS= 13.020098472732743\n", "Energy: 5.645034013038909 eV, DOS= 12.766894611295216\n", "Energy: 5.685074053078949 eV, DOS= 12.52094159248862\n", "Energy: 5.7251140931189894 eV, DOS= 12.282105048719622\n", "Energy: 5.7651541331590295 eV, DOS= 12.050234836393948\n", "Energy: 5.8051941731990695 eV, DOS= 11.825168320565966\n", "Energy: 5.8452342132391095 eV, DOS= 11.60673326422957\n", "Energy: 5.8852742532791495 eV, DOS= 11.394750351178487\n", "Energy: 5.92531429331919 eV, DOS= 11.189035372976385\n", "Energy: 5.96535433335923 eV, DOS= 10.989401110909586\n", "Energy: 6.00539437339927 eV, DOS= 10.795658943231755\n", "Energy: 6.04543441343931 eV, DOS= 10.607620206795524\n", "Energy: 6.08547445347935 eV, DOS= 10.425097340510657\n", "Energy: 6.12551449351939 eV, DOS= 10.24790483618584\n", "Energy: 6.16555453355943 eV, DOS= 10.075860020247875\n", "Energy: 6.20559457359947 eV, DOS= 9.908783687766512\n", "Energy: 6.24563461363951 eV, DOS= 9.746500608158696\n", "Energy: 6.28567465367955 eV, DOS= 9.58883991995974\n", "Energy: 6.32571469371959 eV, DOS= 9.435635430190594\n", "Energy: 6.36575473375963 eV, DOS= 9.286725832091294\n", "Energy: 6.40579477379967 eV, DOS= 9.141954853394079\n", "Energy: 6.44583481383971 eV, DOS= 9.001171345832033\n", "Energy: 6.48587485387975 eV, DOS= 8.86422932525305\n", "Energy: 6.52591489391979 eV, DOS= 8.730987970506531\n", "Energy: 6.56595493395983 eV, DOS= 8.601311588206066\n", "Energy: 6.60599497399987 eV, DOS= 8.475069549508682\n", "Energy: 6.64603501403991 eV, DOS= 8.352136204217242\n", "Energy: 6.68607505407995 eV, DOS= 8.232390776757466\n", "Energy: 6.72611509411999 eV, DOS= 8.115717247932784\n", "Energy: 6.76615513416003 eV, DOS= 8.002004225784658\n", "Energy: 6.80619517420007 eV, DOS= 7.8911448083826\n", "Energy: 6.84623521424011 eV, DOS= 7.7830364409358355\n", "Energy: 6.88627525428015 eV, DOS= 7.677580769235349\n", "Energy: 6.92631529432019 eV, DOS= 7.57468349111078\n", "Energy: 6.96635533436023 eV, DOS= 7.474254207298392\n", "Energy: 7.00639537440027 eV, DOS= 7.376206272879419\n", "Energy: 7.04643541444031 eV, DOS= 7.2804566502297385\n", "Energy: 7.08647545448035 eV, DOS= 7.18692576424857\n", "Energy: 7.12651549452039 eV, DOS= 7.095537360477893\n", "Energy: 7.16655553456043 eV, DOS= 7.006218366593203\n", "Energy: 7.20659557460047 eV, DOS= 6.918898757635491\n", "Energy: 7.24663561464051 eV, DOS= 6.833511425262945\n", "Energy: 7.2866756546805505 eV, DOS= 6.749992051214112\n", "Energy: 7.3267156947205905 eV, DOS= 6.668278985121161\n", "Energy: 7.3667557347606305 eV, DOS= 6.588313126740063\n", "Energy: 7.4067957748006705 eV, DOS= 6.510037812633278\n", "Energy: 7.4468358148407106 eV, DOS= 6.433398707293436\n", "Energy: 7.486875854880751 eV, DOS= 6.358343698670135\n", "Energy: 7.526915894920791 eV, DOS= 6.2848227980329945\n", "Energy: 7.566955934960831 eV, DOS= 6.212788044089369\n", "Energy: 7.606995975000871 eV, DOS= 6.142193411254267\n", "Energy: 7.647036015040911 eV, DOS= 6.072994721961115\n", "Energy: 7.687076055080951 eV, DOS= 6.0051495628916856\n", "Energy: 7.727116095120991 eV, DOS= 5.938617204996663\n", "Energy: 7.767156135161031 eV, DOS= 5.873358527175929\n", "Energy: 7.807196175201071 eV, DOS= 5.809335943482258\n", "Energy: 7.847236215241111 eV, DOS= 5.746513333711848\n", "Energy: 7.887276255281151 eV, DOS= 5.684855977249925\n", "Energy: 7.927316295321191 eV, DOS= 5.624330490030379\n", "Energy: 7.967356335361231 eV, DOS= 5.564904764481279\n", "Energy: 8.007396375401271 eV, DOS= 5.506547912326082\n", "Energy: 8.047436415441311 eV, DOS= 5.449230210109909\n", "Energy: 8.087476455481351 eV, DOS= 5.392923047330812\n", "Energy: 8.127516495521391 eV, DOS= 5.337598877053436\n", "Energy: 8.167556535561431 eV, DOS= 5.283231168893045\n", "Energy: 8.207596575601471 eV, DOS= 5.229794364251909\n", "Energy: 8.247636615641511 eV, DOS= 5.177263833707717\n", "Energy: 8.287676655681551 eV, DOS= 5.125615836443543\n", "Energy: 8.327716695721591 eV, DOS= 5.074827481627391\n", "Energy: 8.367756735761631 eV, DOS= 5.0248766916387675\n", "Energy: 8.407796775801671 eV, DOS= 4.975742167058262\n", "Energy: 8.447836815841711 eV, DOS= 4.927403353329635\n", "Energy: 8.487876855881751 eV, DOS= 4.879840409011171\n", "Energy: 8.527916895921791 eV, DOS= 4.833034175540615\n", "Energy: 8.567956935961831 eV, DOS= 4.7869661484348045\n", "Energy: 8.607996976001871 eV, DOS= 4.741618449853976\n", "Energy: 8.648037016041911 eV, DOS= 4.696973802464208\n", "Energy: 8.688077056081951 eV, DOS= 4.653015504528757\n", "Energy: 8.728117096121991 eV, DOS= 4.609727406171721\n", "Energy: 8.768157136162031 eV, DOS= 4.567093886751727\n", "Energy: 8.808197176202071 eV, DOS= 4.525099833291697\n", "Energy: 8.848237216242111 eV, DOS= 4.483730619911534\n", "Energy: 8.888277256282151 eV, DOS= 4.442972088213481\n", "Energy: 8.928317296322192 eV, DOS= 4.402810528572822\n", "Energy: 8.968357336362232 eV, DOS= 4.3632326622883175\n", "Energy: 9.008397376402272 eV, DOS= 4.324225624549443\n", "Energy: 9.048437416442312 eV, DOS= 4.285776948180823\n", "Energy: 9.088477456482352 eV, DOS= 4.247874548124425\n", "Energy: 9.128517496522392 eV, DOS= 4.21050670662275\n", "Energy: 9.168557536562432 eV, DOS= 4.17366205906889\n", "Energy: 9.208597576602472 eV, DOS= 4.137329580490365\n", "Energy: 9.248637616642512 eV, DOS= 4.10149857263625\n", "Energy: 9.288677656682552 eV, DOS= 4.066158651636273\n", "Energy: 9.328717696722592 eV, DOS= 4.031299736205635\n", "Energy: 9.368757736762632 eV, DOS= 3.996912036368736\n", "Energy: 9.408797776802672 eV, DOS= 3.9629860426750705\n", "Energy: 9.448837816842712 eV, DOS= 3.9295125158851794\n", "Energy: 9.488877856882752 eV, DOS= 3.896482477103915\n", "Energy: 9.528917896922792 eV, DOS= 3.8638871983373075\n", "Energy: 9.568957936962832 eV, DOS= 3.8317181934556297\n", "Energy: 9.608997977002872 eV, DOS= 3.799967209541419\n", "Energy: 9.649038017042912 eV, DOS= 3.7686262186041564\n", "Energy: 9.689078057082952 eV, DOS= 3.7376874096460933\n", "Energy: 9.729118097122992 eV, DOS= 3.7071431810586613\n", "Energy: 9.769158137163032 eV, DOS= 3.67698613333944\n", "Energy: 9.809198177203072 eV, DOS= 3.647209062108693\n", "Energy: 9.849238217243112 eV, DOS= 3.617804951417217\n", "Energy: 9.889278257283152 eV, DOS= 3.5887669673264484\n", "Energy: 9.929318297323192 eV, DOS= 3.5600884517530607\n", "Energy: 9.969358337363232 eV, DOS= 3.5317629165625055\n", "Energy: 10.009398377403272 eV, DOS= 3.5037840379012954\n", "Energy: 10.049438417443312 eV, DOS= 3.476145650757874\n", "Energy: 10.089478457483352 eV, DOS= 3.4488417437396874\n", "Energy: 10.129518497523392 eV, DOS= 3.421866454058943\n", "Energy: 10.169558537563432 eV, DOS= 3.3952140627151883\n", "Energy: 10.209598577603472 eV, DOS= 3.3688789898685485\n", "Energy: 10.249638617643512 eV, DOS= 3.342855790392778\n", "Energy: 10.289678657683552 eV, DOS= 3.317139149601159\n", "Energy: 10.329718697723592 eV, DOS= 3.2917238791376233\n", "Energy: 10.369758737763632 eV, DOS= 3.2666049130255934\n", "Energy: 10.409798777803672 eV, DOS= 3.241777303867316\n", "Energy: 10.449838817843712 eV, DOS= 3.217236219188247\n" ] } ], "source": [ "from gauNEGF.transport import *\n", "\n", "Elist = np.linspace(-20, 20, 1000)\n", "DOS1, _ = DOS(Elist+negf.fermi, negf.F, negf.S, negf.sigma1, negf.sigma2)\n", "DOS2, _ = DOSE(Elist+negf2.fermi, negf2.F, negf2.S, negf2.g)" ] }, { "cell_type": "code", "execution_count": 13, "id": "a154abfd", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "Text(0, 0.5, 'Density of States')" ] }, "execution_count": 13, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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ly5dbHOfUqVO477774OXlBR8fHwwbNgwnTpwoc9zZs2cjODgYzZs3B1D21lVWVhYef/xxBAQEQKvVolWrVvj9998BAJcvX8aYMWNQv359uLi4ICoqCt9++23l3rAb3pP//e9/CA0NhaenJ+6//37k5uaa6960aRMWLFgASZIgSZL5ug4dOoSBAwfCzc0NAQEBeOihh3Dp0iXzsXNzczF27Fi4uroiKCgIH374YZnWodDQULz11lt4+OGH4eHhYW7devnll9GsWTO4uLggPDwcr7/+OnQ6079o4+Li8Oabb2L//v3mmuLi4gCUvXV18OBB9O7dG87OzqhXrx4ee+wx5OXllfm5zJ07F0FBQahXrx4mT55sPhdRdSouzDd/7yyVDTKG60ZdqURxjdRE9o9BpyKEAEry5fmq4NIKSqUS77zzDj7++GOcPn26Spf977//4uzZs9i8eTPmz5+PmTNnYvDgwfD29saOHTvwxBNP4PHHHzefR6fToX///nB3d8eWLVuwbds2uLm5YcCAARYtFOvXr0dycjLWrVtnDi/XMxqNGDhwILZt24avvvoKiYmJmDNnDpRKJQDTytnt2rXDH3/8gUOHDuGxxx7DQw89hJ07d1bpelNTU7F69Wr8/vvv+P3337Fp0ybzbcAFCxagc+fOmDRpEs6dO4dz586hQYMGyMrKQu/evdGmTRvs3r0ba9aswYULF3DfffeZjztlyhRs27YNv/76K9atW4ctW7Zg7969Zc4/d+5cREdHY9++fXj99dcBAO7u7oiLi0NiYiIWLFiAxYsX48MPPwQAjB49Gi+88AIiIyPNNY0ePbrMcfPz89G/f394e3tj165d+P777/HPP//g6aeftnjehg0bkJqaig0bNuDLL79EXFycOTgRVaeSwmuhWyuKyuw3Gq7NnePEFh2ykt2vdXXq1Ck89NBDyMjIgJOTE15//XWMGjWqek6mKwDeCa6eY9/OK2cBtWuFXjJixAjExMRg5syZWLp0aaVP7ePjg4ULF0KhUKB58+Z4//33UVBQgFdeeQUAMH36dMyZMwdbt27F/fffj1WrVsFoNGLJkiXmPkHLly+Hl5cXNm7ciH79+gEAXF1dsWTJEqjV6nLP+88//2Dnzp1ISkpCs2bNAADh4eHm/fXr18fUqVPNj5955hmsXbsW3333HTp27Fjp6zUajYiLi4O7uzsA4KGHHsL69esxe/ZseHp6Qq1Ww8XFBYGBgebXfPLJJ2jTpg3eeecd87Zly5ahQYMGOHr0KIKCgvDll1/im2++QZ8+fczvSXBw2f+fevfujRdeeMFi22uvvWb+PjQ0FFOnTsXKlSvx0ksvwdnZGW5ubnBycrKo6UbffPMNioqKsGLFCri6uprrHjJkCN577z0EBAQAALy9vfHJJ59AqVSiRYsWGDRoENavX49JkyZV9K0kqpDi64KO2lhYZv/1syGr2aJDVrL7oOPk5ISPPvoIMTExOH/+PNq1a4e7777b/Ie8rnvvvffQu3dvi0BQUZGRkVAorjX+BQQEoFWrVubHSqUS9erVQ0ZGBgBg//79OHbsmDkoXFVUVITU1FTz46ioqJuGHABISEhASEiIOeTcyGAw4J133sF3332HM2fOoKSkBMXFxVXu4xMaGmpRe1BQkPnabmb//v3YsGED3NzcyuxLTU1FYWEhdDqdRQDz9PQ037K7Xvv27ctsW7VqFRYuXIjU1FTk5eVBr9fDw8OjIpeFpKQkREdHW/xudO3aFUajEcnJyeagExkZaW41A0zXf/DgwQqdi6gySq67daU2lm3RuX4JCLVgiw5Zx+6DTlBQEIKCggCYOl76+vriypUr1RN0VC6mlhU5qCr34X3nnXeif//+mD59OsaPH2+xT6FQlFltvLy+GCqVyuKxJEnlbjMajQCAvLw8tGvXDl9//XWZY/n5+Zm/v93PyNnZ+Zb7P/jgAyxYsAAfffQRoqKi4Orqiueee67KHXhvdW03k5eXZ24ZuVFQUBCOHTtm9flvfF/i4+MxduxYvPnmm+jfvz88PT2xcuVKzJs3z+pjVkRlrp/IFnTF14KOppygY9Az6FDFyd5HZ/PmzRgyZAiCg4NvOudHbGwsQkNDodVq0alTp5v2wdizZw8MBgMaNGhQPcVKkun2kRxfVRgWPmfOHPz222+Ij4+32O7n54fz589bhJ2EhIRKn+eqtm3bIiUlBf7+/mjSpInFl6enp9XHad26NU6fPo2jR4+Wu3/btm0YNmwYHnzwQURHRyM8PPymz7UltVoNg8FynZ22bdvi8OHDCA0NLXPNrq6uCA8Ph0qlwq5du8yvyc7Otqre7du3o1GjRnj11VfRvn17NG3aFCdPnrxtTTdq2bIl9u/fj/z8ax8m27ZtM9+SJJKbvuja/5taFJX5h9j1LToa8NYVWUf2oJOfn4/o6GjExsaWu3/VqlWYMmUKZs6cib179yI6Ohr9+/cvcyvhypUrePjhh/HFF1/URNl2JSoqCmPHjsXChQsttvfs2RMXL17E+++/j9TUVMTGxuKvv/6q8vnGjh0LX19fDBs2DFu2bEFaWho2btyIZ599tkIdo3v06IE777wTI0eOxLp165CWloa//voLa9asAQA0bdoU69atw/bt25GUlITHH38cFy5cqHL9txMaGoodO3bgxIkTuHTpEoxGIyZPnowrV65gzJgx2LVrF1JTU7F27VpMmDABBoMB7u7uGDduHF588UVs2LABhw8fxsSJE6FQKG47t1HTpk2Rnp6OlStXIjU1FQsXLsTPP/9cpqa0tDQkJCTg0qVLKC4u+yEwduxYaLVajBs3DocOHcKGDRvwzDPP4KGHHjLftiKSk6Ho2vByFxShxGDZkmi8ro+OBiVlghBReWQPOgMHDsTbb7+NESNGlLt//vz5mDRpEiZMmICIiAgsWrQILi4uWLZsmfk5xcXFGD58OKZNm4YuXbrc8nzFxcXIycmx+KoLZs2aVeb2Q8uWLfHpp58iNjYW0dHR2LlzZ5X68lzl4uKCzZs3o2HDhrjnnnvQsmVLTJw4EUVFRRXuV/Ljjz+iQ4cOGDNmDCIiIvDSSy+ZWy5ee+01tG3bFv3790fPnj0RGBiI4cOHV7n+25k6dSqUSiUiIiLg5+eH9PR0BAcHY9u2bTAYDOjXrx+ioqLw3HPPwcvLy9y/af78+ejcuTMGDx6Mvn37omvXrmjZsiW02rLzhVxv6NCheP755/H0008jJiYG27dvN4/GumrkyJEYMGAAevXqBT8/v3KH2bu4uGDt2rW4cuUKOnTogHvvvRd9+vTBJ598Yrs3h6gKDCXXWnRcUIxiveXfLGG8PujooDcy6NDtSaIWRWJJkvDzzz+bP6xKSkrg4uKCH374weIDbNy4ccjKysIvv/wCIQQeeOABNG/eHG+88cZtz/HGG2/gzTffLLM9Ozu7zIdwUVER0tLSEBYWdtsPI6KKys/PR/369TFv3jxMnDhR7nIqhb8jZEuHfnoPrQ5cG7mYMeU8/D2u9dU7uuFrNNv0FACgSKhgfPU8XNR239WUKiknJweenp7lfn5fT/YWnVu5dOkSDAZDmWb1gIAAnD9vmh5827ZtWLVqFVavXo2YmBjExMTccoTI9OnTkZ2dbf46depUtV4D0VX79u3Dt99+i9TUVOzduxdjx44FAAwbNkzmyohqB2NJgcXjkiLLx8J4rY+OVtJBp2Mnebo9u4/C3bp1q9CIEI1GwynxSTZz585FcnIy1Go12rVrhy1btsDX11fusohqBVEm6FjOpSP0liOtiovyAdebT1FBBNTyoOPr6wulUlmmg+mFCxduOTEaUW3Upk0b7NmzR+4yiGovnWWwKbluFBYAQG855DwnLxf+9byruyqyc7X61tXVf/WuX7/evM1oNGL9+vXo3LmzjJUREZHN6SxbdHQlN8ylo7N8nJ1lH4sWk7xkb9HJy8uzmEzt6hBZHx8fNGzYEFOmTMG4cePQvn17dOzYER999BHy8/MxYcIEGasmIiJbk/SWLTr6G1p0JINl0CnIuvWM5URALQg6u3fvRq9evcyPp0yZAsA0siouLg6jR4/GxYsXMWPGDJw/fx4xMTFYs2ZNlef9iI2NRWxs7G0nWQPAuRqIboK/G2RLihtuTRlKbljv6ob9RdkMOnR7sgednj173vaP5dNPP11mheWqmjx5MiZPnmwenlaeq+v9lJSU3HY5AqK66OpyG9evjUVUWUrDDS06NwQdcUMfHn0Ogw7dnuxBpzZzcnKCi4sLLl68CJVKZbGwJVFdZzQacfHiRbi4uMDJiX9KqOqcbrh1ZSi2fGy8oc+OVHi52msi+8e/TrcgSRKCgoKQlpZWZm0hIjItDNuwYcPbLmNBZA3lDQt5Gm/onIwbgpCq6Ep1l0QOgEHnNtRqNZo2bVrlFbGJHJFarWZLJ9mMynhjH50bR12Zgk6B0MBFKoZSl1tTpZEdY9CxgkKh4PT2RETV7GrQyREu8JAKyvTJgd60WG2W5AkXZECpL7jxEERl1Nl/isXGxiIiIgIdOnSQuxQiIgKgNpqCTK7CHQAgbpg3RyoddZXn5AUAUOlvmFCQqBx1NuhMnjwZiYmJ2LVrl9ylEBERAK0wteDkKUpHwt7QJ0dROo9Ooco0G7LKwBYdur06G3SIiKgWMRrhAlOQyS8NMjfOhKwwmPpK6rX1AAAaI4MO3R6DDhERya8kz/xtkdoHACCV9sm5Sl0abIwupoVwtcYb+vBY40oakHO2kkWSPWLQISIi2Yli0wgqnVACGtOtK+mGmZDdDNkAAKNXIwCAM4oqNjt3UTawMAaY39L61xiNOH5oB/Q6nfWvoVqFQYeIiGRXUpADAMiHFk5aFwCAZLiuRUcIeBhNQcfZvzEAwBWFKCi5/TI+Ztmnr31vtO51h5Y8ivAf+uG/+ffBaOSSJ/aIQYeIiGRXmJcFAMiHM1SlQUdx/SKeRdlQQQ8A8AxuAgBwQRHyi/XWn0S67iPPcPsWGlGci1ZnfwQAdCv8FwcP7Lb+XFRr1Nmgw+HlRES1R1GeqbWmAM5QqExrCyqva9EpLl3XKk9o4e0XDABQSwbkFlRgiLlF0Ln9JLCXj2y1eHzxv++sPxfVGnU26HB4ORFR7VFceuuqSOEChco0QavSeC3oZF06BwDIhAfc3T3M24vycqw/SQVbdK4cs/x88M3YepNnUm1WZ4MOERHVHlf76BQrXK616FwXdAoumfrXZCm8ISlVKIIawLWWIKtc33HZePugYzx/CACwzeNuAECkIRkZWRUIVlQrMOgQEZHs9AWmwFKsdIVCbQo6TtcFnaIrpqCTo/IzPU8yPae4wIqgk3kC+Kg1EP/JtW033rpK2wKsfdVi7h6X7FQAQEFYP+TDBSrJgBPJByp0XSQ/Bh0iIpKdscjUUqJXuUKpMXVGVl0XdPRZZwAAxc7+AEy3uABAV2jFwp7/vAFknQT2fnlt2423rr4cbApC/8WaN/mUmG6X1WvQAhe0YQCAnJP7rb8oqhUYdIiISHbGYtOEgQYnVzipTX10VOJaq4sizxQ6DG5BAIASZWnQKbj9raSCgnJmUL5JZ+Sc04kAAFGQCTeYOjr71G+CfPdQAICUeeK256PahUGHiIhkd3XCQKPKFU5XW3RECa7kFeH7n3+AKicdAKD0rA8A0DuZnqMvyivnaJaOXSov6JTfRyf5bBYAIC/jOADgovBAoK8P4GE6ryLvvJVXRLWFk9wFEBERSaUtOkLjDqfSPjpqUYL/lr2IUVdWmJ+nrXc16LgCAIxFVty6ksr5N/1Ngo6xdCLB7IzTcAdwSaoHP5USam/TebVFF6y6Hqo96myLDufRISKqPRQ6U9CRNG7mCQM1KMbd14UcAHD3awgAMJa26IiS28+jo1SW/Tf9hZuMnhIG0wSEedmXAQDFSncAgHO9BgAAT93F256Papc6G3Q4jw4RUe3hpDcFHYXWHWpz0Cnb6uITHAoAMKpNAUQquv2oKyelssy2fw+dKfe5RqMRwLVRYCVObgAAV19T0KknrlRsfS2SXZ0NOkREVHuo9KZ+NEqtpznouEuWq5NfEW7w9/YCABi1pv+qSqwYXl7OrSsXZflrXTkXXYBeb4Cx0DLouPkEAAC8kYucQi7waU8YdIiISHYag6lFx8nFE2qta7nPMUAJlbL0Y8vZGwCg1t9+1JVeSGW2KXHdGlnXLfDZRnEM22MfMwcdQ2nLkcbDNKxdLRmQlXn5tuek2oNBh4iIZOdqMAUWlVs9KEuXgLjRIW078/eSsxcAQKO7fdAxlHen6frOyPpii113Zv4AFJuOezXoQOWMApjqysvkyCt7wqBDREQ178ifwIZ3TMsyGI1wF6bRU1pPX6B0CYirLgt3bPYbg1YTPzVvU7r6AABcDLcPOsJYzgrnV+fROb0bIm5Qmd3KElM9QuNp3parMH1fkJlx23NS7cHh5UREVPNWjjH9N7gN0PAOKGHqBOzuEwAolNDBCarS20tp6ma4c/Iii5errgYd4+3n0VGWNzng1RadZQMglbPulVJnCjqS9toCovlOnkDJBZTkMOjYE7boEBGRfHLOoCTXNGQ7T2jh4266VVQClfkpRSrvMi9z9vQFALgZbz+PjmQsG3Skq+HnJot7qkuDjsL5WovO1Tr0uRxibk8YdIiISD5CIPeKqYUkC27wcDbdaCiW1Oan6DRlg46Hj6lzsCfykFOkQ35xObenSikNxWU33mb1cvV1naOvKtGYWpGMBeyMbE8YdIiISFb5WaYWkhzJE5JkGiGluy7oGJ3rlXmNi4cpdDhLJej17hpEzlyL7ILyw4vSWDboCL0O/x4pf5bjXOEMTem8PioXr2uvcTadU1Fw6XaXRLVInQ06nBmZiKgWEAJF2aYWnQKna/1hdJLG/L3kUjboSBpPGEo/whTFpqHg/6WV39KiLOfW1cH0i3glbq3Fthxh6gTtiiJz3x+N23WtSa6m22Wq4sxbXxPVKnU26HBmZCKiWkAYocs1BZQip2u3ifSKa0FH6eFX9nUKBfIl03w7C1Wx+Ek9AypRfouOkygbdPord+E/7TMW2zIk03kUkjBPVujs7nWtDjfTfk0Jg449qbNBh4iIagFhhDHfdCvIoi+O07W5dNTu/uW+tKB0HarOykS0VRxDvUs7y32eqpwWnbaKY2W2XYBPmW3O7tdak1QephYdF11Wueeh2olBh4iIZCQgCq4AAIzaa0FHr/Eyf6/xCy/3lde3AAGApFSV+7zyWnTKc8Xoap4UEACKhRPc3dzMj128TMtAuButWHaCag0GHSIiqlmlC2cCAISAssgUdHBdXxyD8lrgaBzWuNzD6NReFo/1KD/oqK0MOi4KHYqka5MV5sIFbtpr0825eQcCADxFDoxGLuxpLxh0iIioRmXnX79YpzD3eVGUdvYFgDzfaPP3nq5qlEfn7GvxWK8rZxg5AFU5q6CXx1tRgCKFi/lxDtyura0FwN3HFHTcpULk5uVbdUySH4MOERHVqAc/+uXaA2GEW4lpeLmTV5B5c+TwFxEfMAaH+n590+MY3QItHht0ReU+Tw3rWnSc/UJRorjWopOvcLPYr3bzhl6YPjazr3C9K3vBoENERDXqN8OT1x4IAS+DadSVq28D82atsws6P7kIrboNvulxFO43Bp3ylnrQwwnGsttvcFEdgiYPzEWJ8lqLTqHSw/JJkoRsybQtnwt72g0GHSIiko2xMAva0hYXb/8Gt3m2JWefYIvHQl/OrSt9+a08Nzrb73OoPIOgd7oWdEpUHmWel6s0dYAuzOJ6V/aCQYeIiGSTlpYCAMgWLgjwLbvUw63UC2lq8dhYGnSKktYg+89ZgNEIYWXQUapNnZ8NTq7mbTq1Z5nnFTiZaizJ4XpX9oKrlxMRkWyMmekAgIuSD5qoK/aR5B4SYfFYlHZG1q4aDS2Ac17N4N2863UDxm9OdTXoqK4FHaPWq8zzStReQDFgyGPQsRds0SEiItm4F5n6umQryy7zcDuS2tVyww23rpIT90JXXAhrXA06Sq27eZvBNbDM83Ta0kkFubCn3aizQYdrXRERyS9QlK5zpSlnmQcr5I1YYf5e6IsB/bUOyQUFBdYHHY0p6Gi9roUbJ/+mZZ53dYFRZSGDjr2os0GHa10REdUeJc4BlXqdW/Qw7PcdZHpgKIGh4No6VPqifOiKC6w6jpPW1DqkDe9s3tawaesyz5NK5/px4sKedqPOBh0iIqo9hHvQ7Z90s9cqSycUNBSjMOeSebu7IRP6Eus6I6s1ptFWgZF34oAyErtV7REWWnZGZo2nad0tLuxpP9gZmYiIZKeoF1b5FytLVzo3lKAo5yKuTvPnps+Cvsg0g3GucDavSF4el9KO0Cq1BlGvbYMQgEIhlXmem7cp6LjqsypfL9UotugQEZHsPOs3r/RrJSdT0BH6YpTkXus742rMgbEoBwBwRhFc7muvclYrrx1PksoNOQDg5WtqefIwZsPA9a7sAoMOERHJyiAkBDZqVunXK9VXg04JdAU55u0exmxz0MlWeCEvYgx05U0C2LCP1efyrGcKOl7Iw+Vc6zo6k7wYdIiISFbnUA9B3mUDiLWUqtKZcvRFKCnMM2/3Ri4Kc7MAAMVKV7jdtwg5I7817z+kaA7c/w3cH4iz+lxObqWdkSUjLl3kXDr2gEGHiIhkddEp+Ka3iqzhVDr3jUpfAEPRtaDjKhWjIOsCgGsTAbq5XFvi4QJ8gRaDAG0FQpaTGrmSqRdQ1sVTla6Zag6DDhER1RhhNJTZluMSUqVjKlxNyzI4G3JgKM6z2Bd6yrRSulFtCkMa72t9dXIVN0w4aKVMlWmuneKLaZV6PdUsBh0iIqox5a0wnuPZskrHVLmaZit2MeZB3BB0/FHaOVlTOuOx27X5etwUZUOXNXKd6wMARCaDjj1g0CEiohqj1+vKbGvUpneVjqkpbdFxM+ZBlOSX+xzp6tIO0rVbZO6KclY7t0KJu2mVdUV2eqVeTzWLQYeIiGqM4Yags7vd+2jdrluVjqn1MC3L4I5rQWeTxxCL5yivW6AzweduAIB3vxcrdT5VvXAAgHMe++jYAwYdIiKqMTcGnfZDHq/yMZ1Lg44HCmAsvXWlq9cSZ4d8Y36OvsEd5u+jn/4KOZOT0Kxtz0qdzyO4CQDAu+QshOBcOrUdgw4REdUYYzm3rqpK7Wbqo+MkGaEpNC0SqtC4IjiqFzI9WiDVvx+6depofr6kUMLD79YTCN5KQCPT5IbBIgNX8ip3+4tqDoMOERHVmOtbdN7RjbHNQdUuyJVMI6iCdabbSUqNG6B2gfeUHWj81PfQOClvdYQK0fiGQQ8F3KQinEo/brPjUvVg0CEiohpjNJiCToHQoPXoGTY77tUh356SqY+OVDqxX7Vw0uC8k6lDck7anuo7D9lEnQ06sbGxiIiIQIcOHeQuhYiozjDoTcPL9VBicOvK3z66UZ7W8lgqj4CbPNM2LnuYhsQbziRU63mo6ups0Jk8eTISExOxa9cuuUshIqozjAY9AMAA291KAgCjVyOLxz4BVZuE8HYUwTEAAOfLh6v1PFR1dTboEBFRzbvaR8cg2fbjRxMSbf6+WKgQ6F+9LToBzU13AxoWH0WRrnITD1LNYNAhIqIac7WPjh5ONj1uQItrw8cLoYaHs8qmx7+RX7NO0MEJwdJlJCfur9ZzUdUw6BARUY0x6qvn1pVHgygUSaZVzBOc74AkVX6RUGtIGnekObcCAFxK+LNaz0VVw6BDREQ1xljaGdkg2TboQJJwceTP2B80CtGPfmrbY99ESWgvAIDbqQ01cj6qHAYdIiKqXgVXgF+fAdJ3AEXZpk1wsflpGrTqgujHl8DbN9Dmxy5PozvuAQC00e3DiXSue1VbMegQEVH1WjMd2LsCWNYPly6eAwDkKDxkLqrq3Bu1xgl1U6glA1L+WSp3OXQTDDpERFS9LiWbv123OwkAkK+0/6ADAEVRYwEAzdO/RUFhoczVUHkYdIiIqMYMVv4HANBrfGSuxDaa3fUoMuGJhriA+J8+kbscKgeDDhERVSu98dr3MYpU0zcu3vIUY2MKrTvOtDKtwN7y6CJczsqWuSK6EYMOERFVq7PZZW/pKF3ryVBJ9YgY8jwuS/UQLF3CnlWz5S6HbsCgQ0RE1apIZyyzTarXRIZKqodC44LMrq8CALqejcPRlKMyV0TXY9AhIqJqVnbyPr/GbWSoo/o06T0Bx7URcJWKcfbH6RBCyF0SlWLQISKi6nXDLMVnRD00CW8sUzHVRKGA+/C5AICeRf9gy4a/ZC6IrmLQISKiGlMo1Pivx/+gVdt2ravawK9FVyQFDAEA+GyZgfyiEpkrIoBBh4iIqtt1LTqHlC0xsndXGYupXmGj30MBtGglUrDhew43rw2qHHRycnKwevVqJCUl2aIeIiJyONeCjnDSyFhH9dP61MeZqKcBAB2OLcDp8xkyV0QVDjr33XcfPvnElFILCwvRvn173HfffWjdujV+/PFHmxdIREQORKGSu4Jq12Toi7igDEaAlIXkH9+Wu5w6r8JBZ/PmzejevTsA4Oeff4YQAllZWVi4cCHefps/UCIisqTAtRFIRU7uMlZSMySVFnl3vg4A6JjxHU6fOydzRXVbhYNOdnY2fHxMU3evWbMGI0eOhIuLCwYNGoSUlBSbF0hERPZNKa51ytWGdpCxkprTuPv9OKUKhbtUiMM/z5W7nDqtwkGnQYMGiI+PR35+PtasWYN+/foBADIzM6HVam1eYHWJjY1FREQEOnSoG790RERycTJeCzodhjwhYyU1SKGArssUAEDHCytx/uIlmQuquyocdJ577jmMHTsWISEhCAoKQs+ePQGYbmlFRUXZur5qM3nyZCQmJmLXrl1yl0JE5NA8jFkAgH13/w5J4yZvMTUovMeDOKusD28pD4d/+1jucuqsCgedp556CvHx8Vi2bBm2bdsGhcJ0iPDwcPbRISIiSyX58BS5AABVvYYyF1PDFEpkxZhasFqkf438wmKZC6qbKjW8vH379hg0aBDOnDkDvV4PABg0aBC6dnXcuRGIiKji8jPSAAA5wgUNgoNlrqbmtej3KLLhjvq4iB1rvpK7nDqpwkGnoKAAEydOhIuLCyIjI5Geng4AeOaZZzBnzhybF0hERPbrYnoyAOC85AdPZ8cfWn4jhcYF6eGjAQA+B5fCYOQaWDWtwkFn+vTp2L9/PzZu3GjR+bhv375YtWqVTYsjIiL7lpe2GwBwztlxViuvqCaDnoMOSsQYD2PH9n/lLqfOqXDQWb16NT755BN069YN0nXTekdGRiI1NdWmxRERkX1zOrcXAFDs71irlVeEc70GOFqvDwDAsP1TmaupeyocdC5evAh/f/8y2/Pz8y2CDxER1XH6EjTKSwAAuDfrJm8tMqvX+/8AAB3zNyH9VLrM1dQtFQ467du3xx9//GF+fDXcLFmyBJ07d7ZdZUREZNcuJG6BM4pwWXigVdsucpcjq8DIbjiubg6NpEPqmli5y6lTnCr6gnfeeQcDBw5EYmIi9Ho9FixYgMTERGzfvh2bNm2qjhqJiMgOZST8hQAASc5t0c3ZsRfztEZhzCPAzpfR4sz3KCqeBa2G70lNqHCLTrdu3ZCQkAC9Xo+oqCj8/fff8Pf3R3x8PNq1a1cdNRIRkR3yOrUeAFDUqKe8hdQSLfqOQyY8EITL2LvuW7nLqTMq3KIDAI0bN8bixYttXQsRETmI3HNH0UB3HHqhQFiXkXKXUyso1c443nAk2qUvh+v+ZcDg8XKXVCdUuEVHqVQiIyOjzPbLly9DqVTapCgiIrJvJ7aaphs54BSFxo3q2IzItxA24BkYhIRo3X4cPcgliGpChYOOEOVPdlRcXAy1Wl3lgoiIyP45H/sTAJDZqJ/MldQuPsGNccjdNALt0gZ2Sq4JVt+6WrhwIQDTKKslS5bAze3awmwGgwGbN29GixYtbF8hERHZlbwLx9GkOBEA0KjLKJmrqX20XZ8A1m5B9OU/kZ15GZ7e9eQuyaFZHXQ+/PBDAKYWnUWLFlncplKr1QgNDcWiRYtsXyEREdmVUxuXoyWAfcooxDRuJnc5tU6zTnfj5LoGaGQ8hfi/PkPnB16TuySHZnXQSUszLczWq1cv/PTTT/D29q62ooiIrJJxBPj9eaDny0B4T7mrIQAQAp4pPwEAMkKHcyLZckgKBS60eBiNEmejfsrXMBqmQ8E+rtWmwn10NmzYwJBDRLWCbuWDQPp2YMUwuUuhUheT4xGsP41CoUZE34fkLqfWihz4GHLhjIbiLA5t/UXuchxapYaXnz59Gr/++ivS09NRUlJisW/+/Pk2KYyI6HZ0mWdQ99bDrt3ObV4OPwB7nLugW1CA3OXUWq7uXtjhPxidMr6H8b8vgB73yF2Sw6pw0Fm/fj2GDh2K8PBwHDlyBK1atcKJEycghEDbtm2ro0YionIZyx8ESjIRJQUIPWsabYXW98tbjB0I7vs08M33aF3wH86mHUFwGAf0VIcK37qaPn06pk6dioMHD0Kr1eLHH3/EqVOn0KNHD4waxd71RFSTmHRqk9RNX8EDeTgj/NC2N1sobqdBsxgc0LaDQhJI/3uh3OU4rAoHnaSkJDz88MMAACcnJxQWFsLNzQ2zZs3Ce++9Z/MCiYhuRsGgU6sody8DABwKGgEXLddxsoah/SQAQMtzq1FUkCtzNY6pwkHH1dXV3C8nKCgIqamp5n2XLl2yXWVERGQ3Mo7uRFhxEkqEEuH9npC7HLvRuuconJX84Yl8HFyzVO5yHFKFg84dd9yBrVu3AgDuvvtuvPDCC5g9ezYeeeQR3HHHHTYvkIjoZiS26NQa5/75BACw27kbmoY3lrka+6F0csKJsDEAgHqHvwRusvoAVV6Fg878+fPRqVMnAMCbb76JPn36YNWqVQgNDcXSpUyjRFRzGHRqh6LMc2iRYeqErLjjMZmrsT8tBj6JIqFCuOE4ju7+R+5yHE6FR12Fh4ebv3d1deVsyEQkG05FVzsc/+NDRECHQ1IztO82UO5y7I6PXxB2ePdDp6w/kLP5U6DDXXKX5FAq3KITHh6Oy5cvl9melZVlEYKIiKobW3TkZyjKQ/1j3wAAzkZMgpMTZ/itDL/eTwMAonM24cypNJmrcSwVDjonTpyAwWAos724uBhnzpyxSVFERNZg0JHfkb8+gydykY4AdB70sNzl2K3w1l2QrI6ESjIg5c+P5S7HoVh96+rXX381f7927Vp4enqaHxsMBqxfvx6hoaE2LY6IiGovoS9BvYOLAQApYePQx0Urc0X2zdB+ErD9OUSe/RHZuW/B091V7pIcgtVBZ/jw4QAASZIwbtw4i30qlQqhoaGYN2+eTYsjIroVtujI6+jfn6O58QIuCk+0GTZZ7nLsXsveD+By/JvwQybW/fkl7hr9lNwlOQSrb10ZjUYYjUY0bNgQGRkZ5sdGoxHFxcVITk7G4MGDq7NWIqKbEhyWW6OEvhjeu02z+e5rOB4+Xl7yFuQAJCcNzjcxLZ0RcmQJSnRlu4lQxVW4j05aWhp8fX2ro5ZKGzFiBLy9vXHvvffKXQoR1aDrW3RKDEYZK6l7jqxZBH9jBjKEN6KHPy93OQ6jyeDnUQgNWopU7Pjne7nLcQhWB534+Hj8/vvvFttWrFiBsLAw+Pv747HHHkNxcbHNC7TG//3f/2HFihWynJuI5HN90CnWM+jUFGNJEXz2mDrM7g+dgIB63jJX5Dg0ngE4GjISAOC5ewEMXLm2yqwOOrNmzcLhw4fNjw8ePIiJEyeib9++mDZtGn777Te8++671VLk7fTs2RPu7u6ynJuIage9gR8INeXwL/MQIC7iArzRceQUuctxOI2HTUcJnNDakIj4Db/JXY7dszroJCQkoE+fPubHK1euRKdOnbB48WJMmTIFCxcuxHfffVfhAjZv3owhQ4YgODgYkiRh9erVZZ4TGxuL0NBQaLVadOrUCTt37qzweYjI8Vy/qCf/5VszSnIvI/RwLADgUPNn4enBf2TamptfQyQHDgEAaOLnw8j/t6vE6qCTmZmJgIAA8+NNmzZh4MBrM2B26NABp06dqnAB+fn5iI6ORmxsbLn7V61ahSlTpmDmzJnYu3cvoqOj0b9/f2RkZFT4XETkuBh0akbKDzPgjnykoCE6j+BIq+rSaNir0AsFOuj3IX4rl4WoCquDTkBAANLSTLM1lpSUYO/evRaLeObm5kKlUlW4gIEDB+Ltt9/GiBEjyt0/f/58TJo0CRMmTEBERAQWLVoEFxcXLFu2rMLnAkwTG+bk5Fh8EZH90xvZR6e6ZZ8+gmYnvwUApLd/BS5ajcwVOS6PoKY46t8fACBtmctRhVVgddC5++67MW3aNGzZsgXTp0+Hi4sLunfvbt5/4MABNG5s2xVrS0pKsGfPHvTt2/dawQoF+vbti/j4+Eod891334Wnp6f5q0GDBrYql4hkxJxT/U59/zJUMGC3U1v0vPt+uctxePWHvAajkNBF9x92bmOrTmVZHXTeeustODk5oUePHli8eDEWL14MtVpt3r9s2TL069fPpsVdunQJBoPB4pYZYGpdOn/+vPlx3759MWrUKPz5558ICQm5ZQiaPn06srOzzV+Vud1GRLWP3qCXuwSHdnLnb2iVvREGIUE18G0oFVxStbp5NmyFw36mLiJOG2ezr04lWT0zsq+vLzZv3ozs7Gy4ublBqbRcuO3777+Hm5ubzQu0xj//WJ90NRoNNBo2txI5GqOhRO4SHJbQFUG19mUAwCbve9C7XVeZK6o7Go6YBd0Xa9FOvw9b169Gt7vK7+ZBN1fhCQM9PT3LhBwA8PHxsWjhsQVfX18olUpcuHDBYvuFCxcQGBho03MRkX0z6HVyl+Cwkn58G8GGM8gQXmh+/ztyl1OneNZviqTge0zfx8/hbMmVUOGgU5PUajXatWuH9evXm7cZjUasX78enTt3lrEyIqoNjLh2+8SgY4tOdcg8fRThRxYBABJaTkV9/iOzxjUZ9QaKoEaU8Qi2/PW13OXYHdmDTl5eHhISEpCQkADAtMREQkIC0tPTAQBTpkzB4sWL8eWXXyIpKQlPPvkk8vPzMWHCBBmrJqLaRrCPju0JgQvfPgUtdEhwao1e93KRSTm4+ITgWOgDAIAGe+civ1CeVQjslexBZ/fu3WjTpg3atGkDwBRs2rRpgxkzZgAARo8ejblz52LGjBmIiYlBQkIC1qxZU6aDckXFxsYiIiICHTp0qPI1EJEMhLCYMNBo4K0rW0te8xla5O9CkVBBM+wjqJzKdlugmtF85OvIhQua4STif1oodzl2RRJWDM5v27Yt1q9fD29vb8yaNQtTp06Fi4tLTdRX7XJycuDp6Yns7Gx4eHjIXQ4RWcugB96qZ3544N4taN2qtYwFOZbCy+nQf9wJ7ijAuvqTcdck9s2R26Ef30Grg+/hkvCE8ek98Pfzk7skWVn7+W1Vi05SUhLy8/MBAG+++Sby8vJsUyURUWUZLW9VGXjrynaEQPqXT8AdBTgsNUWXB2fKXREBiBj6As4qg+ErZePgSv5MrGXV8PKYmBhMmDAB3bp1gxACc+fOvelQ8qu3nIiIqtUNQUdw1JXNJK1dgpY521AsnFA0aAFcnTklR22gUGlQ3PstYN1EdLv0HQ4dfgKtItmKeTtWBZ24uDjMnDkTv//+OyRJwl9//QUnp7IvlSSJQYeIaoawHGbLPjq2kX32GBr8Z/o7vjX4EfTpwDlzapOwLiNxdPtnaJa/G9m/TIOx5R9QcPLGW7Iq6DRv3hwrV64EYFqCYf369fD396/WwoiIbsloGXTYolN1wqDDxRXj0AQFOKxojq7j35a7JLqRJKHeyA9g+LI3upZsw8a/f0DPAaPkrqpWq/CoK6PR6BAhh6OuiOzcjbeu2KJTZUnfz0STokPIE85QjloKLWeRr5XqhbdFUoPRAICw/15Hdk6uzBXVbpUaXp6amopnnnkGffv2Rd++ffHss88iNTXV1rVVq8mTJyMxMRG7du2SuxQiqgwjb13Z0rmDm9As6TMAwPYW09GiZZTMFdGtNLt/Di5J3miEc9j1NbuM3EqFg87atWsRERGBnTt3onXr1mjdujV27NiByMhIrFu3rjpqJCIq64YWHRgZdCqrKC8T0s+T4CQZsUXbE73ve0bukug21G7eyLpzFgCg+/kVOHBgj8wV1V5WL+p51bRp0/D8889jzpw5Zba//PLLuOuuu2xWHBHRzRgNeot/qRk5vLxyhEDq4nGINF7AGfij6SNfwEkp+1yyZIUmPR9C8p6v0DxvB3S/PI/ilv9Co6rwx7rDq/D/zUlJSZg4cWKZ7Y888ggSExNtUhQR0e3ob+x8zFtXlZL40zuIzN6EEqHE+btiEehftVnnqQZJEoLHfIIiqNHOsB+bvv9Y7opqpQoHHT8/P/O6VNdLSEhwiE7KRGQfbmzBYWfkijt34F80OzAXALAxbArade0nc0VUUe71myE14mkAwB3J7+N46lGZK6p9KtzGNWnSJDz22GM4fvw4unTpAgDYtm0b3nvvPUyZMsXmBRIRlcfAFp0qKbh8BuqfHyntl9MLvR+cLndJVEkRI19B6rE/0bjkCJJXPomGL/8NJ65LZlbhoPP666/D3d0d8+bNw/Tppl+M4OBgvPHGG3j22WdtXmB1iY2NRWxsLAwGw+2fTES1zo2jrISRv8vWEgYdTi8eg2YiE6logGaTlvKD0Y5JShU8x3yBki97o4NuN9Z9twB3PcCGh6usWtTzZnJzTWP33d3dbVZQTeOinkT2KevYDnh9de1Wy9ao2eg28mkZK7If+xc/gegz3yJPaHFi5O9o1ZrziTmCw9+9icjE+cgVzjjzwEa0aN5C7pKqlU0X9bwZd3d3uw45RGS/jDfcumIfHesc+eNjRJ/5FgCwr927DDkOJGLkK0jTtIC7VIi8759EsY6/E0AVgw4RkVzKrFbOW1e3dTZhHRrvMq16/U/go+g+9BGZKyJbkpQqeD+wBEVQo71+L7b8j0t4AAw6RGSnjHpOGFgR2WdS4Lp6AlQwYJvmTtw58X25S6Jq4NUoCmltpgEAup/8BPt2bJK5Ivkx6BCRXTLccKtKYtC5qeL8TGQvHwlP5CJJaoKmj38JtYqdjx1Vy6FTkOjRHRpJD++/nsDFK1fkLklWFQ46x48fr446iIgqRNx464ozI5dLGHQ49tkYNNSfRIbwhnrst/D38ZG7LKpOkoTwictwSfJBKM7i0NLJMBorPe7I7lU46DRp0gS9evXCV199haKiouqoiYjotsos+XDj2lcECIFDiychMi8eRUKFMwOWoHGTZnJXRTVA6+mPwsGfwSgk9Mr/E+t/XCR3SbKpcNDZu3cvWrdujSlTpiAwMBCPP/44du7cWR21ERHdlLHMop4MOjdKXDUDUed/hlFI2NXuA7Tp3FfukqgGNWg3AEmNTUs2dT70Bg4f2CVzRfKocNCJiYnBggULcPbsWSxbtgznzp1Dt27d0KpVK8yfPx8XL16sjjptLjY2FhEREejQgUMrieyR4YbOyOyjYyll7eeIOLIQALAu9AV0HzpB5opIDhFj5+CocwzcpCK4/DQeFy9flrukGlfpzshOTk6455578P333+O9997DsWPHMHXqVDRo0AAPP/wwzp07Z8s6bW7y5MlITEzErl11M+ES2bsy8+awj47ZiR2/IXS7aeb6td73465xr8lcEclFUqpQf9K3uCR5IwyncXTxBOj1dWsqhkoHnd27d+Opp55CUFAQ5s+fj6lTpyI1NRXr1q3D2bNnMWzYMFvWSURkwXjjvDm8dQUAOJsYD7+/HoVKMmCrc2/0fOoTKBSS3GWRjFx9glE0fDl0QomuRZuw/su35C6pRlU46MyfPx9RUVHo0qULzp49ixUrVuDkyZN4++23ERYWhu7duyMuLg579+6tjnqJiACUM+qKt65w+WQiNN/dD1cUIcGpNaKf/goalUrusqgWCInuhWMxLwMAeqcvxLb1v8lcUc2pcND57LPP8MADD+DkyZNYvXo1Bg8eDIXC8jD+/v5YunSpzYokIrrRjbeu6nofnZwLadDHDUU9ZCFFEYqQJ36Cu6ur3GVRLdJy+EtI9OkLlWRA882TcSwlUe6SakSFg866devw8ssvIygoyGK7EALp6ekAALVajXHjxtmmQiKicghDicVjqQ4vAVGYeR55XwxCgLiIkwiG84Tf4OvrJ3dZVNtIEppNisMJVWP4StkQ34zBpSuO3zm5wkGncePGuHTpUpntV65cQVhYmE2KIiK6HXHDop519dZVcd4VXPj0bgQbzuCs8EXxAz8jpEFDucuiWsrJ2R1ej/yIK5IXmooTSF00FkUljv27U+GgI0T5syvm5eVBq9VWuSAiIquUadGpe52RdYW5OPXxYITqUnFReOLSyO/QrFkLucuiWs4rKAwF96xAMVToVBKPLZ//300/2x2Bk7VPnDJlCgBAkiTMmDEDLi4u5n0GgwE7duxATEyMzQskIirXDZ2RJVG3bl3piwuR8vFwRBQfRrZwxZnB3yCmdTu5yyI7ERLVA0fPzUGz7S/grstf4++VzdFvzP/JXVa1sDro7Nu3D4CpRefgwYNQq9XmfWq1GtHR0Zg6dartK6wmsbGxiI2NhcFQt/44EjkMY91t0TGWFOHowuGIKNiNfKFBar/laNuhm9xlkZ1p1u9RHD6fiMjjS9HjyCzErw9F5z6ONzWMJCrYXjVhwgQsWLAAHh4e1VVTjcrJyYGnpyeys7Md5pqI6oLEr15ExLEvUCRU0Eo67NbegfbT1spdVrUTuiIkLxyBFrnbUSjUONRzMTr0Gi53WWSvjEYkLRyBllkbkS1ckT78J0S1uUPuqqxi7ed3hfvoLF++nIGAiORXOry8EBoAgKIOtOgYS4qQ/PE95pCzr/vnDDlUNQoFmj35LVI0reAp5cPvlwdwPPWo3FXZlFW3ru655x7ExcXBw8MD99xzzy2f+9NPP9mkMCKiWyoNOkUw3UZXOHgfHaOuGMmf3IOWOdtQJFTY2flT9Oh767/HRNZQalwQ8uRqnP64F0IMp3Dsq3tx/sl1CPQPkLs0m7CqRcfT0xOSJJm/v9UXEVFNEKXDyYsk02hPhXDcFh2jrhhJC6+FnF2dP0OPAaPkLosciLOXH9wnrsZlyRtNxEmc/3wksnPy5C7LJqxq0Vm+fHm53xMRyaZ0eHmxpAWE4wYdg64YiQtHIip3K4qFCnu6fIbu/RlyyPY8g5vgwpjvkP/NUMQYDiI+djTaTPkZWo369i+uxSrcR6ewsBAFBQXmxydPnsRHH32Ev//+26aFERHdUumtK53iaouO4926MhQXIPmjIYjK3YJiocK+rp+hK0MOVaOAZh1xadBSlAgndC7eit0fPwid3r7/EVHhoDNs2DCsWLECAJCVlYWOHTti3rx5GDZsGD777DObF0hEVB6pNOjoS4OO0sFadPQF2Tj+0UBE5O9AoVBjf/dFuKMfQw5Vv0YdBiGt18fQCwW65a3F1k8mwWAwyl1WpVU46Ozduxfdu3cHAPzwww8IDAzEyZMnsWLFCixcuNDmBRIRlUcqnUdHrywNOnCcFp3i3MtIX9AfTQsTkCeccaDncnTse6/cZVEd0rznAzjaeQ4AoFfWT/h30XMwGu1z9uQKB52CggK4u7sDAP7++2/cc889UCgUuOOOO3Dy5EmbF0hEVJ6rEwQalM4AHKdFJ//KOZxf2BfhxUnIFG44fNdX6NRrsNxlUR0UMeBxJMa8DgC46+KXWLfkVbtcKqLCQadJkyZYvXo1Tp06hbVr16Jfv34AgIyMDM6vQ0Q1RioddWV0cpwWnewLJ5EZexca6Y7jkvDEycHfoVO3vnKXRXVYxPCpONzyOQBA/7OxWPflbHkLqoQKB50ZM2Zg6tSpCA0NRadOndC5c2cAptadNm3a2LxAIqLyXG3RESrTuntKO++MfOl0MvI/74cQwymcRz1cHLUaMR26yl0WESJHv4nD4RMBAP1OfID1K2bbVctOhYPOvffei/T0dOzevRtr1qwxb+/Tpw8+/PBDmxZXnWJjYxEREYEOHTrIXQoRVYKitEVHOJluXTnBfm9dnU/eBWlpfwQbz+M0ApD/wO9o2aqt3GURmUU+NA8HGj4MAOhz/H38u+Iduwk7FQ46ABAYGIg2bdpAobj28o4dO6JFixY2K6y6TZ48GYmJidi1a5fcpRBRJUjCFHQktalFRwGD3fzhvd6ZfWvh9u1Q1BOZOCaFAhP+QuNmEXKXRWRJktB6wsJrYSftfay3k7Bj9erlV+Xn52POnDlYv349MjIyYDRaDjk7fvy4zYojIroZZemtK6XGFQCgggHFeiO0KqWcZVXIsY1fo+HGZ6GGHgeUkQh8/Gf4O8i0++SAroadOKD1yRXom/Y+/v5S4K5xr5pXT6iNKhx0Hn30UWzatAkPPfQQgoKCavXFEZHjUpS26DhpTUHHCQYU6Qx2E3QO//ohWu55EwpJIF7dBc0nr4KPJwd0UC0nSWg9fiEOxgFRJ1eg34kPsDZOoN/412ptHqhw0Pnrr7/wxx9/oGtXdpIjIvmojMUAAEljCgcqGJCns4NJzYTA/q+mIzr1M0ACNrkPQsfJcXDW2vc0+1SHSBKixi/EoTgJrU5+if4n5+KfJYXo8+jsWhl2KtxHx9vbGz4+PtVRCxGR1dTCFHSE1gsAoJF0KCrRyVjR7QmDHvs+e8QUcgD84z8BXf/vfww5ZH8kCa3GL8DBMNNorL5nYrHh02dq5QzKFQ46b731FmbMmGGx3hURUU27GnTgcu0fXsVF+TJVc3u6whwkfjgYbTJ+glFI2NB4Gvo8+SGcnOzjVhtRGZKEqHHzcaDF8wCA3hf/hy0LH0GJrnaNgKzwrat58+YhNTUVAQEBCA0NhUqlsti/d+9emxVHRHQzamFaAkI4Xws6JYW1M+jkXzqFi58PR6TuGIqECnvavY9eQx+Ruywim2h9/xs4tNoDEftmoWf2z9jyUR7aP/M1nLUauUsDUImgM3z48Goog4ioAoxGaGAKOmpnNxRBDS1KoC/Kk7mwsi6k7IHim/sQKi7hsvDAiX5L0LVrf7nLIrKpVsOnIMnZHU23v4Tu+evw34cjEPHMd/Bwc5O7tIoHnZkzZ1ZHHURE1tMXmb/VaF1RLGmhFSXQ1bKgkxr/CwLWPg43FCIN9VE0eiXaRbSWuyyiatGy/yQc07qj4YbJuKN4G/Z+NBgNn/oRvj71ZK2rUhMGZmVlYcmSJZg+fTquXLkCwHTL6syZMzYtjoioXNcFHa2LK0okTenm2tN38OAvH6LRmvFwQyH2O0VB88R6tGTIIQfXpMf9OHv3lyiEBm31+3Dxk/44czpd1poqHHQOHDiAZs2a4b333sPcuXORlZUFAPjpp58wffp0W9dHRFSG0JkCTYlQwlmrQYnCtLCnoVj+PjrCoMfeJc8gat8bcJKM2OZ6FxpP+RvBgUFyl0ZUI0I7DsaVe39EFtzR0pgC/ZL+OJ6SKFs9FQ46U6ZMwfjx45GSkgKtVmvefvfdd2Pz5s02LY6IqDxXOx0XQQ1ntRL60qBjlDnoFOdnIvHDwWh7egUAYGPQo7hjyndwc3GRtS6imla/VXfoxv2FC5If3KRCeDlXuKeMzVT4zLt27cLnn39eZnv9+vVx/vx5mxRFRHQrxUX50AAohhpeKiUylKaFPQ0l8t26yjp9BHnLRyHSkI4iocLu6Fnoec9TstVDJDe/sCjkPPkvCrIvITCkmWx1VDjoaDQa5OTklNl+9OhR+Pn52aQoIqJbKS40BZoiaKBSKmBUlt66kqkz8sldf8L7j0kIQR4uCG+cGbAU3Tr3kaUWotrEw78hPPwbylpDhW9dDR06FLNmzYJOV7pysCQhPT0dL7/8MkaOHGnzAomIbnR1dFWxZJpR2Kgy3Rqq8T46QuDQz++j/u9j4YE8HFY0Q/64f9CWIYeo1qhw0Jk3bx7y8vLg7++PwsJC9OjRA02aNIG7uztmz55dHTVWi9jYWERERKBDhw5yl0JEFaQrzAUAFEmmW1ZGtTsAQBTn1lgNBl0xEj4bh1b7Z8NJMmKrS1/Uf249wsOb1FgNRHR7Fb515enpiXXr1mHr1q04cOAA8vLy0LZtW/Tt27c66qs2kydPxuTJk5GTkwNPT0+5yyGiCtAXZAMAChWmlcuFxvQ7rCzOqpHz52Scxrml9yOm+KBpOYeGT6PHuDe5nANRLVTpbtDdunVDt27dbFkLEZFVDIWmoFOsKB3N5OINAFCVZFf7udP3b4Dz6kfQXFxBrnDGoc7z0WfAA9V+XiKqnAoFHaPRiLi4OPz00084ceIEJElCWFgY7r33Xjz00EO1cnl2InI8hoIsAIBOZZpeXuFsCjoaXdmBEjYjBJJ+nYcme9+BSjIgTQqBbtQKdI5sV33nJKIqs7qPjhACQ4cOxaOPPoozZ84gKioKkZGROHnyJMaPH48RI0ZUZ51ERGbGQlOgMahMfXOcXE1BR2uonj46usJcHPpkNFruewsqyYB47Z3weGYzmjHkENV6VrfoxMXFYfPmzVi/fj169eplse/ff//F8OHDsWLFCjz88MM2L5KI6HqiyHSLyqjxAABoPXwBAC4G27foXDqZhPz/3Y9W+hPQCwXWN3gavce/ARX74xDZBatbdL799lu88sorZUIOAPTu3RvTpk3D119/bdPiiIjKI5WUttyUBh0PH38AgLvIRYneaLPzJG1YCc3y3mikP4FLwhO7e3yJ/o++xZBDZEesDjoHDhzAgAEDbrp/4MCB2L9/v02KIiK6FafSoKN0No228vALAQD4IwsXc6o+O7JRV4x9XzyBlpsehzsKcFjZEgUTNuCO3kOrfGwiqllW37q6cuUKAgICbro/ICAAmZmZNimKiOhWtDrT3xrJ1XTLSnILhAEKqCQDrmScQX2f5pU+dubpI8ha8SDalKQAALb43IsOj30Crda56oUTUY2zukXHYDDAyenmuUipVEKv19ukKCKiW3HVXQEAOHmU/uNL6YRMhalDcm7GyUof98i65VAt6YmwkhRkCjdsbf8xuj+7lCGHyI5Z3aIjhMD48eOh0WjK3V9cXGyzooiIbkoIeBizAABu9YLNm3PVAfAtuoy8C2kVPmRJYR4Slz2JmIu/AgAOKiOgGb0c3Zq1sEnJRCQfq4POuHHjbvscjrgiompXlAU1TK3HPv71zZsLPMKAokSIi8kVOtzZw9th+GkSYgynYRQSNgY8jM6PfABnbfn/qCMi+2J10Fm+fHl11kFEZJX8zHNwBZAjnOHnfd3yLf4RQMYfcM0+atVxjLoSHFz5OiKPfQEnyYiL8ELanR+hdx/OCUbkSCq9BAQRkRxyzh2HK4ALqIemmmt/wnwbtwUOAaFFSSgq0UOrvvmft3Mp+1D43SRE61IACYjXdkfY+M/RMbD+TV9DRPapwquXExHJKfecaTTUJVWwxXb/iDuhgxNCpEs4dHBvua/VF+Vj/5cvwPerPgjXpSBLuGJTq3fR6cVfEciQQ+SQGHSIyK4UXzR1Ni5wDbHYLmnckObWFgCQuc3yVrswGpD4zwpcfK8NotOWQCUZsEfTEXmPbEaPe5+CQsk/hUSOireuiMiuqLKOAwAMnqFl9mnueBT4Zye6X/4eW1e3QYOWHXDpwD/wOfI1IgymgHQe9XC0zevoNngcAw5RHcCgQ0R2xSfP1NlYVT+qzL5GXe9D8o5laJ77H7olvAgkAI1K9+UKZ+wNHoOY0TNwp5d3zRVMRLJi0CEiu2EsyIS/4QIAIKhpOSuHSxIaP/UD9nz9Chqd+Q0uxgKkq8JwscEARNz9JHr4BdZwxUQkNwYdIrIb5w5tQn0AJ0QgGjdqUO5znJzd0e7RjwF8DABoUfpFRHUTb1ATkd3ITNwAADjpGg0V+9cQkRX4l4KI7IMQ8Dn9DwCgJLSnvLUQkd2os0EnNjYWERER6NChg9ylEJEVLiZtQbD+NIqECs26cvZiIrJOnQ06kydPRmJiInbt2iV3KURkhYz1pj43/7n0QqP6QTJXQ0T2os4GHSKyH5fT9qHFpXUAAG2Xx2SuhojsCYMOEdVqwqBD5nfPQikJbFd3RceufeUuiYjsCIMOEdVqh76ejiaFB5AntPAaPgcKhSR3SURkRxh0iKjWSvrjY0QdXwwA+K/VTEREtJa5IiKyNww6RFQrJf35GZrvfB0A8I/3/ehz75MyV0RE9ogzIxNR7SIEDnz9Clof+xSQgA0ew9Fj8qeQJN6yIqKKY9AholpDV5iLI19MQOtM0wirf33uQ/enPoPKSSlzZURkrxh0iKhWOH90N/SrxiPKcAo6ocSWptPQa+yLbMkhoiph0CEieQmBQ6vno+n+d6GBDhfgjRM9F6B3r2FyV0ZEDoBBh4hkk3PxFE6teBytcrcBAPaoOyBo3DJ0qt9Q5sqIyFEw6BBRzRMCiWu+QP0dsxCJPJQIJbaFPoPuD82AE/vjEJENMegQUY3KvnASp//3OCLz4gEARxWNUTLkE/Rq00XmyojIETHoEFHNEAIH//gUobvfRiQKUCycsD1kIu54cBacnbVyV0dEDopBh4iq3YXj+5H13TOIKtoPAEhSNIUYFote0Z1kroyIHB2DDhFVG11RHg59OwOtTsQhQDKgUKjxX6PH0HnsDGg1GrnLI6I6gEGHiKpFytYf4fbvdLQxXgAkYLemI7xHLkCvZhFyl0ZEdQiDDhHZVPaFk0j/5llEZW8EAJxHPRxrNwNd7n4YCiWX1yOimsWgQ0Q2YdAV4+CPc9D0yKeIQhH0QoFtvqMQ9eAcdPP2kbs8IqqjGHSIqMpStv4Il39fQ4zxLADgsLIFxKD56NG2q8yVEVFdx6BDRJV28cRhZHw/BZH5/wEALglPHI54Hl1GPgOVE/+8EJH8+JeIiCqsKC8TiStnIOrU1/CTDNAJJbb7jUKrMbPRo56v3OUREZkx6BCR1YTRgEN/fYHgXe+hLTIBCdirbg/XoR+gR6u2cpdHRFQGgw4RWeXEnnXQr3kVUbpkAEA6gnCm0wzcMWAMJEmSuToiovIx6BDRLV08cRjnf3wZUblbAAB5Qos9jR5F+9GvoKGrq8zVERHdGoMOEZUrL/MCUla9hlbnfoSfZIBBSIj3GoTQkbPRo2Go3OUREVmFQYeILOiLC3Dwpw/QJHkR2qAAkIA96g5wHjQb3bg2FRHZGQYdIgJg6micuC4O9f6bgzYiAwBwTBGKzK4z0L73PeyHQ0R2iUGHiHB85xqIda8jUncUAHABPjga+Rw6DXsKTdQqmasjIqo8Bh2iOuzU4e3I/eN1RBTsBlDa0bjBOMTc9yq6e3jKXB0RUdU5xAp7v//+O5o3b46mTZtiyZIlcpdDVOtlpB3EgQ+Ho8H3AxFRsBslQokt3iOQPWknejz6PjwZcojIQdh9i45er8eUKVOwYcMGeHp6ol27dhgxYgTq1asnd2lEtU7W+RNI++F1RF38Hf6SEUYhYYdbH/gPewPdm0XJXR4Rkc3ZfdDZuXMnIiMjUb9+fQDAwIED8ffff2PMmDEyV0ZUe+RnXkDyD7MQeXoV2kg6QAJ2azrBecAb6Nymi9zlERFVG9lvXW3evBlDhgxBcHAwJEnC6tWryzwnNjYWoaGh0Gq16NSpE3bu3Gned/bsWXPIAYD69evjzJkzNVE6Ua1XlJeFvf+bDrEgGm3PfAWNpMNBp1bY23cV2k1bi0iGHCJycLIHnfz8fERHRyM2Nrbc/atWrcKUKVMwc+ZM7N27F9HR0ejfvz8yMjJquFIi+1FckI19X7+O4rmRaJv6KdxQiBRFGOK7fIHI6VvQttsADhcnojpB9ltXAwcOxMCBA2+6f/78+Zg0aRImTJgAAFi0aBH++OMPLFu2DNOmTUNwcLBFC86ZM2fQsWPHmx6vuLgYxcXF5sc5OTk2uAqi2qGkIBeHf5mL0ORlaAPT/9snEYxT0f+HTkMeRVMn2X/liYhqlOwtOrdSUlKCPXv2oG/fvuZtCoUCffv2RXx8PACgY8eOOHToEM6cOYO8vDz89ddf6N+//02P+e6778LT09P81aBBg2q/DqLqpivKw76VbyH//Qi0Sf4I3sjBKQRia9TbCHwlAd1GPAEVQw4R1UG1+i/fpUuXYDAYEBAQYLE9ICAAR44cAQA4OTlh3rx56NWrF4xGI1566aVbjriaPn06pkyZYn6ck5PDsEN2S1eUj8O/fIQGSV+gDbIAAKcRgLTIyegw9Ak00GjkLZCISGa1OuhYa+jQoRg6dKhVz9VoNNDwjz/ZOX1xAQ7+ugAND3+OGGQCAM7AH6ktn0LHYU8iRKuVuUIiotqhVgcdX19fKJVKXLhwwWL7hQsXEBgYKFNVRPIpKcjF4d8XIiRpCdqIKwCAc/DFsRZPov2wyajv7CxzhUREtUutDjpqtRrt2rXD+vXrMXz4cACA0WjE+vXr8fTTT8tbHFENKsrNROIv8xB27EtzJ+PzqIeU5o+j3fBn0N3ZReYKiYhqJ9mDTl5eHo4dO2Z+nJaWhoSEBPj4+KBhw4aYMmUKxo0bh/bt26Njx4746KOPkJ+fbx6FVVmxsbGIjY2FwWCo6iUQVZu8zAtIXv0+mp38Bm1RAKC0D06LSWg75Cl0d3WVuUIiotpNEkIIOQvYuHEjevXqVWb7uHHjEBcXBwD45JNP8MEHH+D8+fOIiYnBwoUL0alTJ5ucPycnB56ensjOzoaHh4dNjklUVdkX0nHsl3cRcfZHOMM0HUKaFIIzUU+h/aBHoWU/MyKq46z9/JY96MiNQYdqk8unU3Dy19lodeE3qCU9AOCoojEutX0GHQY8xCHiRESlrP385l9NolrgfGoCzv0xB1GX16KtZAQk4LCyJfI6PYf2fe5DM2WtnvKKiKjWYtAhkosQSNu7DnkbPkRU3nYEAoAEJKjawNBtKtreOYjLNBARVRGDDlENEwY9kjauhGrHJ2hakgQAMAoJe5y7QN1zKqI79WLAISKyEQYdohqiL8rHob8+h9/BxYgwngUAFAsVdnsNgF+/F9Ahso3MFRIROZ46G3Q4vJxqSn7WRST/9iFCU79CDLIBANnCFfuD7kXjwS+ga0gjmSskInJcHHXFUVdUTa6cScGJ3z9Ai3Or4VI6RPwcfJESPg5RQ56Gt7ePzBUSEdkvjroikoMQOLl/A7L/XYiI7E2mEVQAjinCcCHqMbQb+Aju5DpUREQ1hkGHyAaMuhIkrv8ftHs+RxNdsmmjBOxXxaCk09No22skmnCIOBFRjWPQIaqC/MwMHPnjYzRM/QqtShfZLBYq7PHsC69ez6J1TGeOoCIikhGDDlElnEvZh3N/f4iWF/9CO5QAAC7BE4kho9H07mfQJbihzBUSERHAoENkNWE04Oj2X6HfHovIgl0IKt2eogjHhciJaDtwAu504SKbRES1SZ0NOhxeTtYqystE0prF8E36Es0NpwGUTvDn0gXKzk8hpuvdaMr+N0REtRKHl3N4Od3EuZR9OLduIZpn/AlXFAEA8oQzEvyGILjf/yG8WSuZKyQiqrs4vJyoEoy6EiRu/BZOu5egRfEB8+2pE1J9pDcei1Z3P4FuPvVkrZGIiKzHoEMEIDsjHcf+ikXDE9+ZR0/phQL7XLpA6jgJbe4cilDeniIisjsMOlR3CYHje9Yhd/OniMjejHaSqb/WJXgiMXAEGvWfjA5hzWQukoiIqoJBh+qcorxMJP29DN6HVyDccMK0UQIOKyOQHTUOMf0fxp3OLrLWSEREtsGgQ3WDEEg/tBWXNn6Olpf/RpvStacKhAYJXnfBq8eTiGjTlZP7ERE5GAYdcmhFuZlI+nspvJK+Rpj+OK5O43dCqo9TYaPRcuCT6OLnL2uNRERUfeps0OE8Og5MCJw8sAWXN39h0XpTLFTY594Dmk6PoHWXgexcTERUB3AeHc6j4zAKczKRtG4JvJO+QZj+uHl7mhSC0+Gj0aLfJPgFBN3iCEREZC84jw7VDUIgbf8mZG7+Ai2u/IO217feePSEttNEtO7cH2FsvSEiqpMYdMgu5WScRso/S+GX+j3CDKcQVro9TWqA041Ho0W/R3GHP1tviIjqOgYdshsGXQmObP4Bhn1fISI3Hu0kIwCgUKix36MHnO94FFF39GPrDRERmTHoUK139ugenN2wBOHn/kAksk0bJSBJ2RyXm92HyLvG4w4fX3mLJCKiWolBh2qlgpzLOLIuDh5HVqKJ7iiCS7dfgieO+A9CwJ0T0SKyHee9ISKiW2LQoVpDGA1I2fEH8v9bgZZZG9FW0gEAdEKJBJc7IKLHonXPkeim1cpcKRER2QsGHZLduZR9OLMpDg3O/I5m4pJpowQclxriTNhINO37CDoEN7z1QYiIiMrBoEOyyLl4Binr4+B97CeE64/h6vioHOGCgz794NF5PCLb9UA4OxYTEVEV1Nmgw5mRa15JYT6ObFoJxYFVaJG/yzxqSieUOODcEbrIUWjVezS6urrJXCkRETkKzozMmZGrlTAacGzXGuTu+BrNrvwLNxSa9x1RNsOl8OFo2nscAoJCZKySiIjsDWdGJlld3++m6dV+NwDOwB/Hg+5GYPdxaN6yDVpw1BQREVUjBh2ymStnjyNt4wp4H/8V4fpUi343h7x6w6XDWLS6ox/qO/F/OyIiqhn8xKEqyb1yDin/fgXXo6vRvOQQfEq339jvpgv73RARkQwYdKjCCnMykbzpWzgl/oQWBXvQtrRTsVFIOKxqhezGQ9G011i0C6wvc6VERFTXMeiQVUoK85G89QcY9/+AFrnxiCmdzA8SkKxogoxGgxHa4yFEhTaRt1AiIqLrMOjQTRl0JUiO/wVFe79Hs6zNiLo6YkoC0qQQnK5/N4K7PYhmzVujOTsVExFRLcSgQxaMeh1Sdv6JvD0/oPHlDYhArnnfWfjheEB/1LvjAbSI7owwBSfzIyKi2o1Bh2DUleDojj+Rv+8HNL68Ec2vCzeX4YkjPn3g3uF+RHa8C8GcqZiIiOwIg04dZdCV4Oh/v6Mg4Uc0ubwRLZBn3ndFuCPZuyc00fcgsusgdFVr5CuUiIioChh06hCDrhhH40vDzZVNaHlduLkMDyR794Q2+h5EdrkbnRluiIjIAdTZoFNX1roy6IqRHP8rihJ+Kg03+eZ9l+GJZO+ecI65BxGdB6ILww0RETkYrnXlgGtdlRTm4ej2X1Fy6Bc0ydwCj+vCzSV44qh3LzjHjERk54FQq1UyVkpERFQ5XOuqjsnPuoSUrT9AOvI7muXtQCuUmPeZw02bexF5xwB0YbghIqI6gkHHjmVdSEfqllXQHvsLzQoTECNduw13Dr447tsLLtHD0OqOAeiiYrghIqK6h0HHzlxIO4xT21fB48TfaKZLQrurOyQgTWqAM4F94NN+JJrHdEMQh4ITEVEdx6BT2wmB9MT/cGHH9/A/8w8aGU4i4LrdR5TNcanBXQjqNArhLaIRxhmKiYiIzBh0aiGjrgTH9q5Dzr5fEXLhXzQUGWhYuk8nlEjUtEZu6ACEdR2FFo0ay1orERFRbcagU0sUZF9CyvbVMCb9iSY58WiGAvO+QqFGoksHFDcdhGbd70W0X8AtjkRERERXMejIKONkItLjf4Jr2jo0LTqAaMlo3ncF7jjq0RWKFnejRffhaOfuKWOlRERE9olBpwYJgx5pCRtxee8vCDi/AQ0Np+B/defVzsT+PeAZMxQt2vfGHRwpRUREVCUMOtWsKC8Lx+J/RUninwjL3IZw5CC8dJ9OKJGkaYWcBn0R0mkEQpu2YmdiIiIiG2LQqQZFBbk4/OciaFLXolnBPrSS9OZ92cIVye6dYGw6AE27jkBrX/9bHImIiIiqgkGnOkhKND84D25SISABpxGIk3494Bo1BC063oWOWq3cFRIREdUJDDrVQOvsgq0hYwGVMwLaD0eTiLYIUXDyPiIioprGoFNNuk2aJ3cJREREdV6dbWaIjY1FREQEOnToIHcpREREVE0kIYSQuwg5WbvMOxEREdUe1n5+19kWHSIiInJ8DDpERETksBh0iIiIyGEx6BAREZHDYtAhIiIih8WgQ0RERA6LQYeIiIgcFoMOEREROSwGHSIiInJYDDpERETksBh0iIiIyGHV+dXLry71lZOTI3MlREREZK2rn9u3W7Kzzged3NxcAECDBg1kroSIiIgqKjc3F56enjfdX+dXLzcajTh79izc3d0hSZLNjpuTk4MGDRrg1KlTDrkquqNfH+D41+jo1wc4/jXy+uyfo19jdV6fEAK5ubkIDg6GQnHznjh1vkVHoVAgJCSk2o7v4eHhkP/zXuXo1wc4/jU6+vUBjn+NvD775+jXWF3Xd6uWnKvYGZmIiIgcFoMOEREROSwGnWqi0Wgwc+ZMaDQauUupFo5+fYDjX6OjXx/g+NfI67N/jn6NteH66nxnZCIiInJcbNEhIiIih8WgQ0RERA6LQYeIiIgcFoMOEREROSwGHRs7ceIEJk6ciLCwMDg7O6Nx48aYOXMmSkpKLJ534MABdO/eHVqtFg0aNMD7778vU8UVN3v2bHTp0gUuLi7w8vIq9zmSJJX5WrlyZc0WWgXWXGN6ejoGDRoEFxcX+Pv748UXX4Rer6/ZQm0kNDS0zM9rzpw5cpdVJbGxsQgNDYVWq0WnTp2wc+dOuUuymTfeeKPMz6tFixZyl1VpmzdvxpAhQxAcHAxJkrB69WqL/UIIzJgxA0FBQXB2dkbfvn2RkpIiT7GVcLvrGz9+fJmf54ABA+QpthLeffdddOjQAe7u7vD398fw4cORnJxs8ZyioiJMnjwZ9erVg5ubG0aOHIkLFy7USH0MOjZ25MgRGI1GfP755zh8+DA+/PBDLFq0CK+88or5OTk5OejXrx8aNWqEPXv24IMPPsAbb7yBL774QsbKrVdSUoJRo0bhySefvOXzli9fjnPnzpm/hg8fXjMF2sDtrtFgMGDQoEEoKSnB9u3b8eWXXyIuLg4zZsyo4UptZ9asWRY/r2eeeUbukipt1apVmDJlCmbOnIm9e/ciOjoa/fv3R0ZGhtyl2UxkZKTFz2vr1q1yl1Rp+fn5iI6ORmxsbLn733//fSxcuBCLFi3Cjh074Orqiv79+6OoqKiGK62c210fAAwYMMDi5/ntt9/WYIVVs2nTJkyePBn//fcf1q1bB51Oh379+iE/P9/8nOeffx6//fYbvv/+e2zatAlnz57FPffcUzMFCqp277//vggLCzM//vTTT4W3t7coLi42b3v55ZdF8+bN5Siv0pYvXy48PT3L3QdA/PzzzzVaT3W42TX++eefQqFQiPPnz5u3ffbZZ8LDw8Pi52ovGjVqJD788EO5y7CZjh07ismTJ5sfGwwGERwcLN59910Zq7KdmTNniujoaLnLqBY3/u0wGo0iMDBQfPDBB+ZtWVlZQqPRiG+//VaGCqumvL+N48aNE8OGDZOlnuqQkZEhAIhNmzYJIUw/L5VKJb7//nvzc5KSkgQAER8fX+31sEWnBmRnZ8PHx8f8OD4+HnfeeSfUarV5W//+/ZGcnIzMzEw5SqwWkydPhq+vLzp27Ihly5ZBONCUTfHx8YiKikJAQIB5W//+/ZGTk4PDhw/LWFnlzZkzB/Xq1UObNm3wwQcf2O1tuJKSEuzZswd9+/Y1b1MoFOjbty/i4+NlrMy2UlJSEBwcjPDwcIwdOxbp6elyl1Qt0tLScP78eYufp6enJzp16uRQP8+NGzfC398fzZs3x5NPPonLly/LXVKlZWdnA4D5c2/Pnj3Q6XQWP8MWLVqgYcOGNfIzrPOLela3Y8eO4eOPP8bcuXPN286fP4+wsDCL5139wDx//jy8vb1rtMbqMGvWLPTu3RsuLi74+++/8dRTTyEvLw/PPvus3KXZxPnz5y1CDmD5M7Q3zz77LNq2bQsfHx9s374d06dPx7lz5zB//ny5S6uwS5cuwWAwlPvzOXLkiExV2VanTp0QFxeH5s2b49y5c3jzzTfRvXt3HDp0CO7u7nKXZ1NXf5/K+3na4+9aeQYMGIB77rkHYWFhSE1NxSuvvIKBAwciPj4eSqVS7vIqxGg04rnnnkPXrl3RqlUrAKafoVqtLtPfsaZ+hmzRsdK0adPK7WB7/deNf0TPnDmDAQMGYNSoUZg0aZJMlVunMtd3K6+//jq6du2KNm3a4OWXX8ZLL72EDz74oBqv4PZsfY21XUWud8qUKejZsydat26NJ554AvPmzcPHH3+M4uJima+CyjNw4ECMGjUKrVu3Rv/+/fHnn38iKysL3333ndylUSXcf//9GDp0KKKiojB8+HD8/vvv2LVrFzZu3Ch3aRU2efJkHDp0qFYNPmGLjpVeeOEFjB8//pbPCQ8PN39/9uxZ9OrVC126dCnTyTgwMLBMb/OrjwMDA21TcAVV9PoqqlOnTnjrrbdQXFws25ontrzGwMDAMqN45P4Z3qgq19upUyfo9XqcOHECzZs3r4bqqo+vry+USmW5v2O15Wdja15eXmjWrBmOHTsmdyk2d/VnduHCBQQFBZm3X7hwATExMTJVVb3Cw8Ph6+uLY8eOoU+fPnKXY7Wnn34av//+OzZv3oyQkBDz9sDAQJSUlCArK8uiVaemficZdKzk5+cHPz8/q5575swZ9OrVC+3atcPy5cuhUFg2nHXu3BmvvvoqdDodVCoVAGDdunVo3ry5bLetKnJ9lZGQkABvb29ZF3az5TV27twZs2fPRkZGBvz9/QGYfoYeHh6IiIiwyTmqqirXm5CQAIVCYb42e6JWq9GuXTusX7/ePNLPaDRi/fr1ePrpp+Utrprk5eUhNTUVDz30kNyl2FxYWBgCAwOxfv16c7DJycnBjh07bjvy016dPn0aly9ftgh2tZkQAs888wx+/vlnbNy4sUzXjHbt2kGlUmH9+vUYOXIkACA5ORnp6eno3LlzjRRINnT69GnRpEkT0adPH3H69Glx7tw589dVWVlZIiAgQDz00EPi0KFDYuXKlcLFxUV8/vnnMlZuvZMnT4p9+/aJN998U7i5uYl9+/aJffv2idzcXCGEEL/++qtYvHixOHjwoEhJSRGffvqpcHFxETNmzJC5cuvd7hr1er1o1aqV6Nevn0hISBBr1qwRfn5+Yvr06TJXXnHbt28XH374oUhISBCpqaniq6++En5+fuLhhx+Wu7RKW7lypdBoNCIuLk4kJiaKxx57THh5eVmMkrNnL7zwgti4caNIS0sT27ZtE3379hW+vr4iIyND7tIqJTc31/w7BkDMnz9f7Nu3T5w8eVIIIcScOXOEl5eX+OWXX8SBAwfEsGHDRFhYmCgsLJS5cuvc6vpyc3PF1KlTRXx8vEhLSxP//POPaNu2rWjatKkoKiqSu3SrPPnkk8LT01Ns3LjR4jOvoKDA/JwnnnhCNGzYUPz7779i9+7donPnzqJz5841Uh+Djo0tX75cACj363r79+8X3bp1ExqNRtSvX1/MmTNHpoorbty4ceVe34YNG4QQQvz1118iJiZGuLm5CVdXVxEdHS0WLVokDAaDvIVXwO2uUQghTpw4IQYOHCicnZ2Fr6+veOGFF4ROp5Ov6Eras2eP6NSpk/D09BRarVa0bNlSvPPOO3bzR/ZmPv74Y9GwYUOhVqtFx44dxX///Sd3STYzevRoERQUJNRqtahfv74YPXq0OHbsmNxlVdqGDRvK/X0bN26cEMI0xPz1118XAQEBQqPRiD59+ojk5GR5i66AW11fQUGB6Nevn/Dz8xMqlUo0atRITJo0ya5C+c0+85YvX25+TmFhoXjqqaeEt7e3cHFxESNGjLBoAKhOUmmRRERERA6Ho66IiIjIYTHoEBERkcNi0CEiIiKHxaBDREREDotBh4iIiBwWgw4RERE5LAYdIiIiclgMOkREROSwGHSIiIjIYTHoEFGdd/nyZfj7++PEiRM2P/b999+PefPm2fy4RGQdBh0isrkePXpAkqQyXw8//HCtPMfs2bMxbNgwhIaGWvX8IUOGYMCAAeXu27JlCyRJwoEDBwAAr732GmbPno3s7OwK10VEVce1rojIpoQQ8PT0xMyZMzF27FiLfW5ubnBzc6tV5ygoKEBQUBDWrl2LO+64w6rXrF69GiNHjsTJkycREhJise+RRx7BwYMHsWvXLvO2Dh06YPz48Zg8ebLVdRGRbbBFh4hsKiUlBbm5ubjzzjsRGBho8WWLkGPrc/z555/QaDRlQo7RaMS7776LsLAwODs7Izo6Gj/88AMAYPDgwfDz80NcXJzFa/Ly8vD9999j4sSJFtuHDBmClStXVvxCiajKGHSIyKb27NkDJycntG7d2i7OsWXLFrRr167M9nfffRcrVqzAokWLcPjwYTz//PN48MEHsWnTJjg5OeHhhx9GXFwcrm8U//7772EwGDBmzBiLY3Xs2BE7d+5EcXFxleslooph0CEim9q7dy8MBgPq1atnvo3k5uaGxx9/vEbPMX/+fISEhCAmJgYxMTF49dVXyz3WyZMnERwcbLGtuLgY77zzDpYtW4b+/fsjPDwc48ePx4MPPojPP/8cgOkWVWpqKjZt2mR+3fLlyzFy5Eh4enpaHC84OBglJSU4f/68rd4CIrKSk9wFEJFj2bt3L8aMGYM333zTYruPj0+Z506bNg3vvffeLY+XlJSEFi1aVPgchw4dwoIFCzBy5MhbHr+wsBBardZi27Fjx1BQUIC77rrLYntJSQnatGkDAGjRogW6dOmCZcuWoWfPnjh27Bi2bNmCWbNmlTmHs7MzAFN/ICKqWQw6RGRTe/fuxezZs9GkSZPbPveFF17A+PHjb/mc8PDwSp3j0KFDN23FuZ6vry8yMzMttuXl5QEA/vjjD9SvX99in0ajMX8/ceJEPPPMM4iNjcXy5cvRuHFj9OjRo8w5rly5AgDw8/O7bT1EZFsMOkRkM8ePH0dWVhaio6Oter6fn1+FP/ytOYcQAsnJyebWnNatW2PFihXlPrdNmzb46quvLLZFRERAo9EgPT293OBy1X333Yf/+7//wzfffIMVK1bgySefhCRJZZ536NAhhISEwNfX15pLJCIbYtAhIpvZs2cPACAgIKBMfxR/f38oFFXvFmjNOdLS0hAREYH4+PjbHq9///6YPn06MjMz4e3tDQBwd3fH1KlT8fzzz8NoNKJbt27Izs7Gtm3b4OHhgXHjxgEwDWUfPXo0pk+fjpycnJu2Tm3ZsgX9+vWrwlUTUWUx6BCRzezduxcA0LRpU4vtGo0GOTk5UKvVNXKOQ4cOoWXLllYdLyoqCm3btsV3331n0Zn5rbfegp+fH959910cP34cXl5eaNu2LV555RWL10+cOBFLly7F3XffXaZTMwAUFRVh9erVWLNmTUUvlYhsgBMGEpHDeeedd6BSqfDiiy9a9fw//vgDL774Ig4dOmSTVqfrffbZZ/j555/x999/2/S4RGQdDi8nIodTkRYdABg0aBAee+wxnDlzxua1qFQqfPzxxzY/LhFZhy06RERE5LDYokNEREQOi0GHiIiIHBaDDhERETksBh0iIiJyWAw6RERE5LAYdIiIiMhhMegQERGRw2LQISIiIofFoENEREQOi0GHiIiIHBaDDhERETksBh0iIiJyWP8PnN9iHfFAqgMAAAAASUVORK5CYII=", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plt.semilogy(Elist, DOS1, Elist, DOS2)\n", "plt.legend(('Analytical Integration', 'Numerical Integration'))\n", "plt.xlabel(r'$E-E_F$ (eV)')\n", "plt.ylabel('Density of States')" ] }, { "cell_type": "markdown", "id": "45b4df53", "metadata": {}, "source": [ "## IV Characteristic Comparison\n", "\n", "We can now use NEGF to sweep the voltage and calculate current across the molecule. This requires using the NEGF-DFT solver at each voltage point to calculate the transmission and then integrating to get the current. For $T=0 K$ the fermi function becomes a step function and the Landauer formula simplifies to:\n", "\n", "$$\n", "I(V)= \\frac{q^2}{h}\\int_{\\mu - \\frac{qV}{2}}^{\\mu + \\frac{qV}{2}} T(E, V) dE\n", "$$\n", "\n", "which is calculated after convergence using the `quickCurrent()` and `quickCurrentE()` functions from `transport.py` (_NOTE: This calculation can take some time to run_):" ] }, { "cell_type": "code", "execution_count": 17, "id": "1f7c2ec4", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "SETTING VOLTAGE: 0.1 V\n", "E-field set to 12.62809249634691 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:26 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.50E-04 | RMSDP: 7.31E-05\n", "SCF energy: -79.48223946687276\n", "Energy difference is: 2.693E-05\n", "##########################################\n", "Convergence achieved after 0 iterations!\n", "--- 161.98023009300232 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:52:27 2025\n", "Predicted HOMO: -9.66 eV , Predicted LUMO 2.70 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.879 eV | Occ = 1.000\n", "Energy = -276.857 eV | Occ = 1.000\n", "Energy = -20.816 eV | Occ = 1.000\n", "Energy = -17.081 eV | Occ = 0.999\n", "Energy = -12.208 eV | Occ = 0.999\n", "Energy = -12.208 eV | Occ = 0.999\n", "Energy = -9.897 eV | Occ = 0.979\n", "Energy = -9.662 eV | Occ = 0.950\n", "Energy = -9.662 eV | Occ = 0.950\n", "Energy = 2.713 eV | Occ = 0.008\n", "Energy = 4.419 eV | Occ = 0.014\n", "Energy = 4.571 eV | Occ = 0.002\n", "Energy = 4.571 eV | Occ = 0.002\n", "Energy = 5.003 eV | Occ = 0.004\n", "Energy = 5.003 eV | Occ = 0.004\n", "Energy = 6.122 eV | Occ = 0.006\n", "Energy = 13.563 eV | Occ = 0.002\n", "Energy = 14.389 eV | Occ = 0.001\n", "Energy = 14.389 eV | Occ = 0.001\n", "Energy = 16.174 eV | Occ = 0.004\n", "Energy = 16.174 eV | Occ = 0.004\n", "Energy = 17.761 eV | Occ = 0.005\n", "Energy = 23.682 eV | Occ = 0.002\n", "Energy = 23.682 eV | Occ = 0.002\n", "Energy = 24.112 eV | Occ = 0.001\n", "Energy = 24.550 eV | Occ = 0.001\n", "Energy = 24.550 eV | Occ = 0.001\n", "Energy = 26.574 eV | Occ = 0.005\n", "Energy = 28.950 eV | Occ = 0.011\n", "Energy = 35.650 eV | Occ = 0.000\n", "Energy = 35.651 eV | Occ = 0.000\n", "Energy = 38.864 eV | Occ = 0.027\n", "Energy = 45.669 eV | Occ = 0.000\n", "Energy = 45.669 eV | Occ = 0.000\n", "Energy = 50.628 eV | Occ = 0.000\n", "Energy = 55.665 eV | Occ = 0.000\n", "Energy = 55.698 eV | Occ = 0.000\n", "Energy = 56.660 eV | Occ = 0.000\n", "Energy = 56.661 eV | Occ = 0.000\n", "Energy = 56.809 eV | Occ = 0.000\n", "Energy = 56.809 eV | Occ = 0.000\n", "Energy = 62.371 eV | Occ = 0.000\n", "Energy = 62.371 eV | Occ = 0.000\n", "Energy = 63.340 eV | Occ = 0.002\n", "Energy = 68.284 eV | Occ = 0.000\n", "Energy = 68.284 eV | Occ = 0.000\n", "Energy = 73.023 eV | Occ = 0.000\n", "Energy = 74.347 eV | Occ = 0.000\n", "Energy = 77.340 eV | Occ = 0.000\n", "Energy = 77.340 eV | Occ = 0.000\n", "Energy = 80.541 eV | Occ = 0.000\n", "Energy = 80.541 eV | Occ = 0.000\n", "Energy = 87.557 eV | Occ = 0.000\n", "Energy = 90.025 eV | Occ = 0.000\n", "Energy = 92.661 eV | Occ = 0.001\n", "Energy = 92.661 eV | Occ = 0.000\n", "Energy = 96.964 eV | Occ = 0.001\n", "Energy = 96.964 eV | Occ = 0.000\n", "Energy = 117.532 eV | Occ = 0.003\n", "Energy = 124.436 eV | Occ = 0.004\n", "=========================\n", "E-field set to 12.62809249634691 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:27 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.09E-03 | RMSDP: 2.57E-04\n", "SCF energy: -79.48161647063813\n", "Energy difference is: -4.442E-05\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.16E-03 | RMSDP: 2.59E-04\n", "SCF energy: -79.48163211820871\n", "Energy difference is: -1.565E-05\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.18E-03 | RMSDP: 2.58E-04\n", "SCF energy: -79.48163264512525\n", "Energy difference is: -5.269E-07\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.17E-03 | RMSDP: 2.55E-04\n", "SCF energy: -79.48162562218128\n", "Energy difference is: 7.023E-06\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ -5.53970126+5.51602962e-11j 89.25882447-1.37058145e-10j\n", " -123.16717678+1.09682140e-10j 40.44805357-2.77842915e-11j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.15E-03 | RMSDP: 2.50E-04\n", "SCF energy: -79.4810819130897\n", "Energy difference is: 5.437E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 8.13E-05 | RMSDP: 2.97E-05\n", "SCF energy: -79.48109051006304\n", "Energy difference is: -8.597E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 134.46282482147217 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:52:32 2025\n", "Predicted HOMO: -9.69 eV , Predicted LUMO 2.68 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.895 eV | Occ = 1.000\n", "Energy = -276.890 eV | Occ = 1.000\n", "Energy = -20.844 eV | Occ = 1.000\n", "Energy = -17.111 eV | Occ = 0.999\n", "Energy = -12.236 eV | Occ = 0.999\n", "Energy = -12.236 eV | Occ = 0.999\n", "Energy = -9.924 eV | Occ = 0.978\n", "Energy = -9.689 eV | Occ = 0.951\n", "Energy = -9.689 eV | Occ = 0.951\n", "Energy = 2.675 eV | Occ = 0.008\n", "Energy = 4.283 eV | Occ = 0.014\n", "Energy = 4.546 eV | Occ = 0.002\n", "Energy = 4.546 eV | Occ = 0.002\n", "Energy = 4.973 eV | Occ = 0.004\n", "Energy = 4.973 eV | Occ = 0.004\n", "Energy = 6.098 eV | Occ = 0.006\n", "Energy = 13.536 eV | Occ = 0.002\n", "Energy = 14.361 eV | Occ = 0.001\n", "Energy = 14.361 eV | Occ = 0.001\n", "Energy = 16.148 eV | Occ = 0.004\n", "Energy = 16.148 eV | Occ = 0.004\n", "Energy = 17.712 eV | Occ = 0.005\n", "Energy = 23.658 eV | Occ = 0.002\n", "Energy = 23.658 eV | Occ = 0.002\n", "Energy = 24.067 eV | Occ = 0.001\n", "Energy = 24.525 eV | Occ = 0.001\n", "Energy = 24.525 eV | Occ = 0.001\n", "Energy = 26.408 eV | Occ = 0.006\n", "Energy = 28.953 eV | Occ = 0.011\n", "Energy = 35.621 eV | Occ = 0.000\n", "Energy = 35.622 eV | Occ = 0.000\n", "Energy = 39.011 eV | Occ = 0.026\n", "Energy = 45.641 eV | Occ = 0.000\n", "Energy = 45.641 eV | Occ = 0.000\n", "Energy = 50.600 eV | Occ = 0.000\n", "Energy = 55.641 eV | Occ = 0.000\n", "Energy = 55.663 eV | Occ = 0.000\n", "Energy = 56.633 eV | Occ = 0.000\n", "Energy = 56.633 eV | Occ = 0.000\n", "Energy = 56.780 eV | Occ = 0.000\n", "Energy = 56.780 eV | Occ = 0.000\n", "Energy = 62.342 eV | Occ = 0.000\n", "Energy = 62.342 eV | Occ = 0.000\n", "Energy = 63.380 eV | Occ = 0.002\n", "Energy = 68.255 eV | Occ = 0.000\n", "Energy = 68.255 eV | Occ = 0.000\n", "Energy = 72.994 eV | Occ = 0.000\n", "Energy = 74.318 eV | Occ = 0.000\n", "Energy = 77.311 eV | Occ = 0.000\n", "Energy = 77.311 eV | Occ = 0.000\n", "Energy = 80.512 eV | Occ = 0.000\n", "Energy = 80.512 eV | Occ = 0.000\n", "Energy = 87.527 eV | Occ = 0.000\n", "Energy = 89.995 eV | Occ = 0.000\n", "Energy = 92.632 eV | Occ = 0.001\n", "Energy = 92.632 eV | Occ = 0.000\n", "Energy = 96.936 eV | Occ = 0.001\n", "Energy = 96.936 eV | Occ = 0.000\n", "Energy = 117.507 eV | Occ = 0.003\n", "Energy = 124.436 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.610106684281988 eV, Transmission= 0.14563438441999368\n", "Energy: -9.600106684281988 eV, Transmission= 0.14583378883803572\n", "Energy: -9.590106684281988 eV, Transmission= 0.1460335428487994\n", "Energy: -9.580106684281988 eV, Transmission= 0.14623364804100575\n", "Energy: -9.570106684281988 eV, Transmission= 0.14643410594499853\n", "Energy: -9.560106684281989 eV, Transmission= 0.14663491803786016\n", "Energy: -9.550106684281989 eV, Transmission= 0.14683608574817608\n", "Energy: -9.540106684281989 eV, Transmission= 0.14703761046015973\n", "Energy: -9.53010668428199 eV, Transmission= 0.14723949351749988\n", "Energy: -9.52010668428199 eV, Transmission= 0.14744173622675952\n", "Energy: -9.51010668428199 eV, Transmission= 0.14764433986048772\n", "Energy: -9.610106684281988 eV, Transmission= 0.145652693278317\n", "Energy: -9.600106684281988 eV, Transmission= 0.14585212977900985\n", "Energy: -9.590106684281988 eV, Transmission= 0.14605191602207915\n", "Energy: -9.580106684281988 eV, Transmission= 0.14625205359070556\n", "Energy: -9.570106684281988 eV, Transmission= 0.14645254401014646\n", "Energy: -9.560106684281989 eV, Transmission= 0.14665338875290393\n", "Energy: -9.550106684281989 eV, Transmission= 0.1468545892433047\n", "Energy: -9.540106684281989 eV, Transmission= 0.14705614686173055\n", "Energy: -9.53010668428199 eV, Transmission= 0.14725806294833327\n", "Energy: -9.52010668428199 eV, Transmission= 0.1474603388064388\n", "Energy: -9.51010668428199 eV, Transmission= 0.14766297570561573\n", "CALCULATED CURRENT Energy independent - 1.136139053289355e-06 A, Energy dependent - 1.1362821686917038e-06 A\n", "SETTING VOLTAGE: 0.2 V\n", "E-field set to 25.25618499269382 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:32 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.65E-02 | RMSDP: 5.73E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47699310188672\n", "Energy difference is: 5.246E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.08E-02 | RMSDP: 2.04E-03\n", "SCF energy: -79.4779974591927\n", "Energy difference is: -1.004E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 8.92E-03 | RMSDP: 1.67E-03\n", "SCF energy: -79.47885010146244\n", "Energy difference is: -8.526E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 7.35E-03 | RMSDP: 1.32E-03\n", "SCF energy: -79.4795220796814\n", "Energy difference is: -6.720E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 17.00384585-2.94385811e-10j -45.85105666+8.91913095e-10j\n", " 46.58464817-9.06852557e-10j -16.73743737+3.09325273e-10j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 6.10E-03 | RMSDP: 1.01E-03\n", "SCF energy: -79.48161723805855\n", "Energy difference is: -2.095E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 9.22E-03 | RMSDP: 3.20E-03\n", "SCF energy: -79.47872070141862\n", "Energy difference is: 2.897E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 6.48E-03 | RMSDP: 1.20E-03\n", "SCF energy: -79.47937781408339\n", "Energy difference is: -6.571E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 5.28E-03 | RMSDP: 8.96E-04\n", "SCF energy: -79.47982713903255\n", "Energy difference is: -4.493E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.44E-03 | RMSDP: 6.64E-04\n", "SCF energy: -79.4800725636716\n", "Energy difference is: -2.454E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 144.07852027-6.20493994e-09j -307.50776978+1.31411963e-08j\n", " 223.48354844-9.29868008e-09j -59.05429894+2.36242377e-09j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.94E-03 | RMSDP: 5.39E-04\n", "SCF energy: -79.48009812772004\n", "Energy difference is: -2.556E-05\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 9.85E-04 | RMSDP: 3.15E-04\n", "SCF energy: -79.4798354935214\n", "Energy difference is: 2.626E-04\n", "##########################################\n", "Convergence achieved after 10 iterations!\n", "--- 175.44475769996643 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:52:41 2025\n", "Predicted HOMO: -9.70 eV , Predicted LUMO 2.67 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.909 eV | Occ = 1.000\n", "Energy = -276.884 eV | Occ = 1.000\n", "Energy = -20.851 eV | Occ = 1.000\n", "Energy = -17.120 eV | Occ = 0.999\n", "Energy = -12.245 eV | Occ = 0.999\n", "Energy = -12.245 eV | Occ = 0.999\n", "Energy = -9.934 eV | Occ = 0.980\n", "Energy = -9.696 eV | Occ = 0.940\n", "Energy = -9.696 eV | Occ = 0.940\n", "Energy = 2.680 eV | Occ = 0.008\n", "Energy = 4.387 eV | Occ = 0.014\n", "Energy = 4.539 eV | Occ = 0.002\n", "Energy = 4.539 eV | Occ = 0.002\n", "Energy = 4.970 eV | Occ = 0.004\n", "Energy = 4.970 eV | Occ = 0.004\n", "Energy = 6.087 eV | Occ = 0.006\n", "Energy = 13.530 eV | Occ = 0.002\n", "Energy = 14.353 eV | Occ = 0.001\n", "Energy = 14.353 eV | Occ = 0.001\n", "Energy = 16.140 eV | Occ = 0.004\n", "Energy = 16.140 eV | Occ = 0.004\n", "Energy = 17.730 eV | Occ = 0.005\n", "Energy = 23.648 eV | Occ = 0.002\n", "Energy = 23.648 eV | Occ = 0.002\n", "Energy = 24.072 eV | Occ = 0.001\n", "Energy = 24.513 eV | Occ = 0.001\n", "Energy = 24.513 eV | Occ = 0.001\n", "Energy = 26.537 eV | Occ = 0.005\n", "Energy = 28.916 eV | Occ = 0.011\n", "Energy = 35.613 eV | Occ = 0.000\n", "Energy = 35.613 eV | Occ = 0.000\n", "Energy = 38.827 eV | Occ = 0.027\n", "Energy = 45.631 eV | Occ = 0.000\n", "Energy = 45.631 eV | Occ = 0.000\n", "Energy = 50.594 eV | Occ = 0.000\n", "Energy = 55.620 eV | Occ = 0.000\n", "Energy = 55.661 eV | Occ = 0.000\n", "Energy = 56.621 eV | Occ = 0.000\n", "Energy = 56.621 eV | Occ = 0.000\n", "Energy = 56.771 eV | Occ = 0.000\n", "Energy = 56.772 eV | Occ = 0.000\n", "Energy = 62.332 eV | Occ = 0.000\n", "Energy = 62.332 eV | Occ = 0.000\n", "Energy = 63.303 eV | Occ = 0.002\n", "Energy = 68.245 eV | Occ = 0.000\n", "Energy = 68.245 eV | Occ = 0.000\n", "Energy = 72.983 eV | Occ = 0.000\n", "Energy = 74.309 eV | Occ = 0.000\n", "Energy = 77.300 eV | Occ = 0.000\n", "Energy = 77.300 eV | Occ = 0.000\n", "Energy = 80.503 eV | Occ = 0.000\n", "Energy = 80.503 eV | Occ = 0.000\n", "Energy = 87.518 eV | Occ = 0.000\n", "Energy = 89.987 eV | Occ = 0.000\n", "Energy = 92.622 eV | Occ = 0.001\n", "Energy = 92.622 eV | Occ = 0.000\n", "Energy = 96.926 eV | Occ = 0.001\n", "Energy = 96.926 eV | Occ = 0.000\n", "Energy = 117.499 eV | Occ = 0.003\n", "Energy = 124.402 eV | Occ = 0.004\n", "=========================\n", "E-field set to 25.25618499269382 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:41 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 7.12E-03 | RMSDP: 2.66E-03\n", "SCF energy: -79.47880466230554\n", "Energy difference is: 2.286E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 8.22E-04 | RMSDP: 2.67E-04\n", "SCF energy: -79.47899532691315\n", "Energy difference is: -1.907E-04\n", "##########################################\n", "Convergence achieved after 1 iterations!\n", "--- 144.8546323776245 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:52:42 2025\n", "Predicted HOMO: -9.74 eV , Predicted LUMO 2.63 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.974 eV | Occ = 1.000\n", "Energy = -276.969 eV | Occ = 1.000\n", "Energy = -20.909 eV | Occ = 1.000\n", "Energy = -17.173 eV | Occ = 0.999\n", "Energy = -12.297 eV | Occ = 0.999\n", "Energy = -12.297 eV | Occ = 0.999\n", "Energy = -9.989 eV | Occ = 0.979\n", "Energy = -9.747 eV | Occ = 0.955\n", "Energy = -9.747 eV | Occ = 0.955\n", "Energy = 2.629 eV | Occ = 0.007\n", "Energy = 4.237 eV | Occ = 0.014\n", "Energy = 4.497 eV | Occ = 0.002\n", "Energy = 4.498 eV | Occ = 0.002\n", "Energy = 4.925 eV | Occ = 0.004\n", "Energy = 4.925 eV | Occ = 0.004\n", "Energy = 6.042 eV | Occ = 0.006\n", "Energy = 13.482 eV | Occ = 0.002\n", "Energy = 14.305 eV | Occ = 0.001\n", "Energy = 14.305 eV | Occ = 0.001\n", "Energy = 16.093 eV | Occ = 0.004\n", "Energy = 16.093 eV | Occ = 0.004\n", "Energy = 17.652 eV | Occ = 0.005\n", "Energy = 23.602 eV | Occ = 0.002\n", "Energy = 23.602 eV | Occ = 0.002\n", "Energy = 24.010 eV | Occ = 0.001\n", "Energy = 24.468 eV | Occ = 0.001\n", "Energy = 24.468 eV | Occ = 0.001\n", "Energy = 26.353 eV | Occ = 0.006\n", "Energy = 28.899 eV | Occ = 0.011\n", "Energy = 35.557 eV | Occ = 0.000\n", "Energy = 35.557 eV | Occ = 0.000\n", "Energy = 38.957 eV | Occ = 0.026\n", "Energy = 45.579 eV | Occ = 0.000\n", "Energy = 45.579 eV | Occ = 0.000\n", "Energy = 50.535 eV | Occ = 0.000\n", "Energy = 55.584 eV | Occ = 0.000\n", "Energy = 55.606 eV | Occ = 0.000\n", "Energy = 56.572 eV | Occ = 0.000\n", "Energy = 56.573 eV | Occ = 0.000\n", "Energy = 56.718 eV | Occ = 0.000\n", "Energy = 56.719 eV | Occ = 0.000\n", "Energy = 62.284 eV | Occ = 0.000\n", "Energy = 62.284 eV | Occ = 0.000\n", "Energy = 63.319 eV | Occ = 0.002\n", "Energy = 68.195 eV | Occ = 0.000\n", "Energy = 68.195 eV | Occ = 0.000\n", "Energy = 72.936 eV | Occ = 0.000\n", "Energy = 74.257 eV | Occ = 0.000\n", "Energy = 77.251 eV | Occ = 0.000\n", "Energy = 77.251 eV | Occ = 0.000\n", "Energy = 80.451 eV | Occ = 0.000\n", "Energy = 80.451 eV | Occ = 0.000\n", "Energy = 87.466 eV | Occ = 0.000\n", "Energy = 89.934 eV | Occ = 0.000\n", "Energy = 92.570 eV | Occ = 0.001\n", "Energy = 92.570 eV | Occ = 0.000\n", "Energy = 96.873 eV | Occ = 0.001\n", "Energy = 96.874 eV | Occ = 0.000\n", "Energy = 117.439 eV | Occ = 0.003\n", "Energy = 124.368 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.660106684281986 eV, Transmission= 0.14466731346085002\n", "Energy: -9.650106684281987 eV, Transmission= 0.14486503956510705\n", "Energy: -9.640106684281987 eV, Transmission= 0.1450631064392164\n", "Energy: -9.630106684281987 eV, Transmission= 0.14526151605581855\n", "Energy: -9.620106684281987 eV, Transmission= 0.14546027029333056\n", "Energy: -9.610106684281988 eV, Transmission= 0.1456593709449831\n", "Energy: -9.600106684281988 eV, Transmission= 0.14585881972686734\n", "Energy: -9.590106684281988 eV, Transmission= 0.14605861828507308\n", "Energy: -9.580106684281988 eV, Transmission= 0.14625876820211584\n", "Energy: -9.570106684281988 eV, Transmission= 0.1464592710026561\n", "Energy: -9.560106684281989 eV, Transmission= 0.14666012815865062\n", "Energy: -9.550106684281989 eV, Transmission= 0.14686134109396384\n", "Energy: -9.540106684281989 eV, Transmission= 0.14706291118854073\n", "Energy: -9.53010668428199 eV, Transmission= 0.14726483978213853\n", "Energy: -9.52010668428199 eV, Transmission= 0.14746712817774327\n", "Energy: -9.51010668428199 eV, Transmission= 0.14766977764462352\n", "Energy: -9.50010668428199 eV, Transmission= 0.14787278942109466\n", "Energy: -9.49010668428199 eV, Transmission= 0.1480761647170448\n", "Energy: -9.48010668428199 eV, Transmission= 0.14827990471623803\n", "Energy: -9.47010668428199 eV, Transmission= 0.14848401057839739\n", "Energy: -9.660106684281986 eV, Transmission= 0.1446922507322035\n", "Energy: -9.650106684281987 eV, Transmission= 0.144890016802959\n", "Energy: -9.640106684281987 eV, Transmission= 0.14508812405305202\n", "Energy: -9.630106684281987 eV, Transmission= 0.14528657443052978\n", "Energy: -9.620106684281987 eV, Transmission= 0.14548536979155005\n", "Energy: -9.610106684281988 eV, Transmission= 0.1456845119091995\n", "Energy: -9.600106684281988 eV, Transmission= 0.14588400248125846\n", "Energy: -9.590106684281988 eV, Transmission= 0.14608384313719372\n", "Energy: -9.580106684281988 eV, Transmission= 0.14628403544436078\n", "Energy: -9.570106684281988 eV, Transmission= 0.14648458091362057\n", "Energy: -9.560106684281989 eV, Transmission= 0.14668548100430634\n", "Energy: -9.550106684281989 eV, Transmission= 0.14688673712876074\n", "Energy: -9.540106684281989 eV, Transmission= 0.14708835065634257\n", "Energy: -9.53010668428199 eV, Transmission= 0.14729032291715405\n", "Energy: -9.52010668428199 eV, Transmission= 0.14749265520527088\n", "Energy: -9.51010668428199 eV, Transmission= 0.1476953487817919\n", "Energy: -9.50010668428199 eV, Transmission= 0.14789840487750577\n", "Energy: -9.49010668428199 eV, Transmission= 0.14810182469538394\n", "Energy: -9.48010668428199 eV, Transmission= 0.148305609412801\n", "Energy: -9.47010668428199 eV, Transmission= 0.14850976018357293\n", "CALCULATED CURRENT Energy independent - 2.15761300917646e-06 A, Energy dependent - 2.1579859759433537e-06 A\n", "SETTING VOLTAGE: 0.30000000000000004 V\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:42 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.64E-02 | RMSDP: 8.99E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47150978831701\n", "Energy difference is: 8.326E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.62E-02 | RMSDP: 3.04E-03\n", "SCF energy: -79.47286472330055\n", "Energy difference is: -1.355E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.36E-02 | RMSDP: 2.58E-03\n", "SCF energy: -79.47410826655866\n", "Energy difference is: -1.244E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.13E-02 | RMSDP: 2.15E-03\n", "SCF energy: -79.47521944014176\n", "Energy difference is: -1.111E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 27.79464951-3.43108843e-09j -69.3678525 +1.15379296e-08j\n", " 62.44404405-1.26968964e-08j -19.87084106+4.59005522e-09j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 9.29E-03 | RMSDP: 1.75E-03\n", "SCF energy: -79.4789360848903\n", "Energy difference is: -3.717E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.23E-02 | RMSDP: 4.22E-03\n", "SCF energy: -79.47508441004423\n", "Energy difference is: 3.852E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 8.33E-03 | RMSDP: 1.63E-03\n", "SCF energy: -79.47602772422891\n", "Energy difference is: -9.433E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.63E-03 | RMSDP: 1.25E-03\n", "SCF energy: -79.4767627079473\n", "Energy difference is: -7.350E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.31E-03 | RMSDP: 9.01E-04\n", "SCF energy: -79.4772434119642\n", "Energy difference is: -4.807E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 38.72683593+9.22564379e-09j -100.01838948-2.42926160e-08j\n", " 92.73517038+2.20352168e-08j -30.44361682-6.96824455e-09j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.42E-03 | RMSDP: 6.39E-04\n", "SCF energy: -79.47828486599892\n", "Energy difference is: -1.041E-03\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.81E-03 | RMSDP: 1.64E-03\n", "SCF energy: -79.47682815246982\n", "Energy difference is: 1.457E-03\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.05E-03 | RMSDP: 6.95E-04\n", "SCF energy: -79.47721895269419\n", "Energy difference is: -3.908E-04\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.33E-03 | RMSDP: 4.74E-04\n", "SCF energy: -79.47737361799378\n", "Energy difference is: -1.547E-04\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.01E-03 | RMSDP: 4.03E-04\n", "SCF energy: -79.47740737418798\n", "Energy difference is: -3.376E-05\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 64.81922627-6.39444723e-11j -85.23178804+2.62186877e-10j\n", " 24.44363848-2.93142609e-10j -3.03107671+9.49002038e-11j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 2.89E-03 | RMSDP: 3.87E-04\n", "SCF energy: -79.47743583637902\n", "Energy difference is: -2.846E-05\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.29E-04 | RMSDP: 5.25E-05\n", "SCF energy: -79.47739548428618\n", "Energy difference is: 4.035E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 189.99076509475708 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:52:55 2025\n", "Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.980 eV | Occ = 1.000\n", "Energy = -276.949 eV | Occ = 1.000\n", "Energy = -20.909 eV | Occ = 1.000\n", "Energy = -17.177 eV | Occ = 0.999\n", "Energy = -12.300 eV | Occ = 0.999\n", "Energy = -12.300 eV | Occ = 0.999\n", "Energy = -9.994 eV | Occ = 0.982\n", "Energy = -9.748 eV | Occ = 0.945\n", "Energy = -9.748 eV | Occ = 0.945\n", "Energy = 2.636 eV | Occ = 0.008\n", "Energy = 4.343 eV | Occ = 0.014\n", "Energy = 4.493 eV | Occ = 0.002\n", "Energy = 4.493 eV | Occ = 0.002\n", "Energy = 4.924 eV | Occ = 0.004\n", "Energy = 4.924 eV | Occ = 0.004\n", "Energy = 6.035 eV | Occ = 0.006\n", "Energy = 13.480 eV | Occ = 0.002\n", "Energy = 14.300 eV | Occ = 0.001\n", "Energy = 14.300 eV | Occ = 0.001\n", "Energy = 16.088 eV | Occ = 0.004\n", "Energy = 16.088 eV | Occ = 0.004\n", "Energy = 17.675 eV | Occ = 0.005\n", "Energy = 23.596 eV | Occ = 0.002\n", "Energy = 23.596 eV | Occ = 0.002\n", "Energy = 24.018 eV | Occ = 0.001\n", "Energy = 24.461 eV | Occ = 0.001\n", "Energy = 24.461 eV | Occ = 0.001\n", "Energy = 26.485 eV | Occ = 0.005\n", "Energy = 28.866 eV | Occ = 0.011\n", "Energy = 35.555 eV | Occ = 0.000\n", "Energy = 35.555 eV | Occ = 0.000\n", "Energy = 38.776 eV | Occ = 0.027\n", "Energy = 45.574 eV | Occ = 0.000\n", "Energy = 45.574 eV | Occ = 0.000\n", "Energy = 50.536 eV | Occ = 0.000\n", "Energy = 55.561 eV | Occ = 0.000\n", "Energy = 55.610 eV | Occ = 0.000\n", "Energy = 56.564 eV | Occ = 0.000\n", "Energy = 56.564 eV | Occ = 0.000\n", "Energy = 56.716 eV | Occ = 0.000\n", "Energy = 56.716 eV | Occ = 0.000\n", "Energy = 62.277 eV | Occ = 0.000\n", "Energy = 62.277 eV | Occ = 0.000\n", "Energy = 63.247 eV | Occ = 0.002\n", "Energy = 68.189 eV | Occ = 0.000\n", "Energy = 68.189 eV | Occ = 0.000\n", "Energy = 72.929 eV | Occ = 0.000\n", "Energy = 74.253 eV | Occ = 0.000\n", "Energy = 77.244 eV | Occ = 0.000\n", "Energy = 77.245 eV | Occ = 0.000\n", "Energy = 80.446 eV | Occ = 0.000\n", "Energy = 80.447 eV | Occ = 0.000\n", "Energy = 87.461 eV | Occ = 0.000\n", "Energy = 89.930 eV | Occ = 0.000\n", "Energy = 92.565 eV | Occ = 0.001\n", "Energy = 92.565 eV | Occ = 0.000\n", "Energy = 96.868 eV | Occ = 0.001\n", "Energy = 96.869 eV | Occ = 0.000\n", "Energy = 117.438 eV | Occ = 0.003\n", "Energy = 124.342 eV | Occ = 0.004\n", "=========================\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:52:55 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.80E-03 | RMSDP: 2.35E-03\n", "SCF energy: -79.47704011071411\n", "Energy difference is: 1.955E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.36E-03 | RMSDP: 4.14E-04\n", "SCF energy: -79.47717025771634\n", "Energy difference is: -1.301E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.55E-03 | RMSDP: 4.08E-04\n", "SCF energy: -79.4772264544752\n", "Energy difference is: -5.620E-05\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.63E-03 | RMSDP: 4.06E-04\n", "SCF energy: -79.47724319624528\n", "Energy difference is: -1.674E-05\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 79.74002432-6.16700601e-13j -130.59133202+1.58288243e-12j\n", " 59.37999759-1.32647315e-12j -7.52868989+3.60291325e-13j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.63E-03 | RMSDP: 4.01E-04\n", "SCF energy: -79.47662992498319\n", "Energy difference is: 6.133E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.49E-04 | RMSDP: 5.83E-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47664471955044\n", "Energy difference is: -1.479E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 162.8303837776184 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:00 2025\n", "Predicted HOMO: -9.78 eV , Predicted LUMO 2.59 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.998 eV | Occ = 1.000\n", "Energy = -276.992 eV | Occ = 1.000\n", "Energy = -20.947 eV | Occ = 1.000\n", "Energy = -17.212 eV | Occ = 0.999\n", "Energy = -12.336 eV | Occ = 0.999\n", "Energy = -12.336 eV | Occ = 0.999\n", "Energy = -10.025 eV | Occ = 0.978\n", "Energy = -9.785 eV | Occ = 0.948\n", "Energy = -9.785 eV | Occ = 0.948\n", "Energy = 2.593 eV | Occ = 0.007\n", "Energy = 4.202 eV | Occ = 0.014\n", "Energy = 4.461 eV | Occ = 0.002\n", "Energy = 4.462 eV | Occ = 0.002\n", "Energy = 4.889 eV | Occ = 0.004\n", "Energy = 4.889 eV | Occ = 0.004\n", "Energy = 6.004 eV | Occ = 0.006\n", "Energy = 13.445 eV | Occ = 0.002\n", "Energy = 14.266 eV | Occ = 0.001\n", "Energy = 14.266 eV | Occ = 0.001\n", "Energy = 16.056 eV | Occ = 0.004\n", "Energy = 16.056 eV | Occ = 0.004\n", "Energy = 17.618 eV | Occ = 0.005\n", "Energy = 23.565 eV | Occ = 0.002\n", "Energy = 23.565 eV | Occ = 0.002\n", "Energy = 23.968 eV | Occ = 0.001\n", "Energy = 24.429 eV | Occ = 0.001\n", "Energy = 24.429 eV | Occ = 0.001\n", "Energy = 26.314 eV | Occ = 0.006\n", "Energy = 28.861 eV | Occ = 0.011\n", "Energy = 35.518 eV | Occ = 0.000\n", "Energy = 35.518 eV | Occ = 0.000\n", "Energy = 38.916 eV | Occ = 0.026\n", "Energy = 45.538 eV | Occ = 0.000\n", "Energy = 45.538 eV | Occ = 0.000\n", "Energy = 50.498 eV | Occ = 0.000\n", "Energy = 55.540 eV | Occ = 0.000\n", "Energy = 55.562 eV | Occ = 0.000\n", "Energy = 56.531 eV | Occ = 0.000\n", "Energy = 56.532 eV | Occ = 0.000\n", "Energy = 56.678 eV | Occ = 0.000\n", "Energy = 56.678 eV | Occ = 0.000\n", "Energy = 62.241 eV | Occ = 0.000\n", "Energy = 62.241 eV | Occ = 0.000\n", "Energy = 63.280 eV | Occ = 0.002\n", "Energy = 68.154 eV | Occ = 0.000\n", "Energy = 68.154 eV | Occ = 0.000\n", "Energy = 72.893 eV | Occ = 0.000\n", "Energy = 74.216 eV | Occ = 0.000\n", "Energy = 77.209 eV | Occ = 0.000\n", "Energy = 77.209 eV | Occ = 0.000\n", "Energy = 80.410 eV | Occ = 0.000\n", "Energy = 80.410 eV | Occ = 0.000\n", "Energy = 87.425 eV | Occ = 0.000\n", "Energy = 89.893 eV | Occ = 0.000\n", "Energy = 92.530 eV | Occ = 0.001\n", "Energy = 92.530 eV | Occ = 0.000\n", "Energy = 96.833 eV | Occ = 0.001\n", "Energy = 96.834 eV | Occ = 0.000\n", "Energy = 117.406 eV | Occ = 0.003\n", "Energy = 124.335 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.710106684281987 eV, Transmission= 0.1437166981846157\n", "Energy: -9.700106684281987 eV, Transmission= 0.14391280708897175\n", "Energy: -9.690106684281988 eV, Transmission= 0.1441092456843147\n", "Energy: -9.680106684281988 eV, Transmission= 0.14430601655464975\n", "Energy: -9.670106684281988 eV, Transmission= 0.14450312212810948\n", "Energy: -9.660106684281988 eV, Transmission= 0.1447005646931515\n", "Energy: -9.650106684281988 eV, Transmission= 0.14489834641279092\n", "Energy: -9.640106684281989 eV, Transmission= 0.14509646933717968\n", "Energy: -9.630106684281989 eV, Transmission= 0.1452949354147138\n", "Energy: -9.62010668428199 eV, Transmission= 0.14549374650194516\n", "Energy: -9.61010668428199 eV, Transmission= 0.145692904372274\n", "Energy: -9.60010668428199 eV, Transmission= 0.14589241072382955\n", "Energy: -9.59010668428199 eV, Transmission= 0.1460922671863869\n", "Energy: -9.58010668428199 eV, Transmission= 0.14629247532762293\n", "Energy: -9.57010668428199 eV, Transmission= 0.14649303665867633\n", "Energy: -9.56010668428199 eV, Transmission= 0.1466939526391793\n", "Energy: -9.55010668428199 eV, Transmission= 0.14689522468172186\n", "Energy: -9.54010668428199 eV, Transmission= 0.14709685415594806\n", "Energy: -9.530106684281991 eV, Transmission= 0.14729884239219426\n", "Energy: -9.520106684281991 eV, Transmission= 0.14750119068479825\n", "Energy: -9.510106684281991 eV, Transmission= 0.14770390029507366\n", "Energy: -9.500106684281992 eV, Transmission= 0.14790697245405326\n", "Energy: -9.490106684281992 eV, Transmission= 0.14811040836491274\n", "Energy: -9.480106684281992 eV, Transmission= 0.14831420920525026\n", "Energy: -9.470106684281992 eV, Transmission= 0.14851837612907287\n", "Energy: -9.460106684281993 eV, Transmission= 0.1487229102687001\n", "Energy: -9.450106684281993 eV, Transmission= 0.14892781273642522\n", "Energy: -9.440106684281993 eV, Transmission= 0.14913308462609226\n", "Energy: -9.430106684281993 eV, Transmission= 0.14933872701446962\n", "Energy: -9.420106684281993 eV, Transmission= 0.14954474096260412\n", "Energy: -9.410106684281994 eV, Transmission= 0.1497511275169642\n", "Energy: -9.710106684281987 eV, Transmission= 0.14373840027088147\n", "Energy: -9.700106684281987 eV, Transmission= 0.1439345450088861\n", "Energy: -9.690106684281988 eV, Transmission= 0.14413101975401432\n", "Energy: -9.680106684281988 eV, Transmission= 0.14432782707085748\n", "Energy: -9.670106684281988 eV, Transmission= 0.14452496937011536\n", "Energy: -9.660106684281988 eV, Transmission= 0.14472244892458366\n", "Energy: -9.650106684281988 eV, Transmission= 0.1449202678831613\n", "Energy: -9.640106684281989 eV, Transmission= 0.14511842828326965\n", "Energy: -9.630106684281989 eV, Transmission= 0.14531693206180282\n", "Energy: -9.62010668428199 eV, Transmission= 0.14551578106486399\n", "Energy: -9.61010668428199 eV, Transmission= 0.14571497705640737\n", "Energy: -9.60010668428199 eV, Transmission= 0.14591452172595837\n", "Energy: -9.59010668428199 eV, Transmission= 0.14611441669547154\n", "Energy: -9.58010668428199 eV, Transmission= 0.14631466352546774\n", "Energy: -9.57010668428199 eV, Transmission= 0.1465152637205948\n", "Energy: -9.56010668428199 eV, Transmission= 0.14671621873452162\n", "Energy: -9.55010668428199 eV, Transmission= 0.14691752997439625\n", "Energy: -9.54010668428199 eV, Transmission= 0.14711919880486327\n", "Energy: -9.530106684281991 eV, Transmission= 0.1473212265516847\n", "Energy: -9.520106684281991 eV, Transmission= 0.1475236145049827\n", "Energy: -9.510106684281991 eV, Transmission= 0.14772636392220415\n", "Energy: -9.500106684281992 eV, Transmission= 0.14792947603082118\n", "Energy: -9.490106684281992 eV, Transmission= 0.14813295203071905\n", "Energy: -9.480106684281992 eV, Transmission= 0.14833679309646772\n", "Energy: -9.470106684281992 eV, Transmission= 0.14854100037928863\n", "Energy: -9.460106684281993 eV, Transmission= 0.1487455750089058\n", "Energy: -9.450106684281993 eV, Transmission= 0.1489505180952344\n", "Energy: -9.440106684281993 eV, Transmission= 0.1491558307298925\n", "Energy: -9.430106684281993 eV, Transmission= 0.1493615139876125\n", "Energy: -9.420106684281993 eV, Transmission= 0.1495675689275417\n", "Energy: -9.410106684281994 eV, Transmission= 0.149773996594386\n", "CALCULATED CURRENT Energy independent - 3.4100648434544914e-06 A, Energy dependent - 3.4105825445235043e-06 A\n", "SETTING VOLTAGE: 0.4 V\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:00 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 2.87E-02 | RMSDP: 9.79E-03\n", "SCF energy: -79.4682601987566\n", "Energy difference is: 9.135E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.68E-02 | RMSDP: 3.26E-03\n", "SCF energy: -79.46974004029258\n", "Energy difference is: -1.480E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.40E-02 | RMSDP: 2.77E-03\n", "SCF energy: -79.47111155491999\n", "Energy difference is: -1.372E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.15E-02 | RMSDP: 2.30E-03\n", "SCF energy: -79.4723534580075\n", "Energy difference is: -1.242E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 38.60896942+3.00648533e-09j -103.39225215-1.03842799e-08j\n", " 97.79491884+1.16551522e-08j -32.01163612-4.27735763e-09j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 9.25E-03 | RMSDP: 1.87E-03\n", "SCF energy: -79.4761507991315\n", "Energy difference is: -3.797E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 9.59E-03 | RMSDP: 3.31E-03\n", "SCF energy: -79.47311836245744\n", "Energy difference is: 3.032E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.76E-03 | RMSDP: 1.41E-03\n", "SCF energy: -79.4740117125708\n", "Energy difference is: -8.934E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.18E-03 | RMSDP: 9.95E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47462677229386\n", "Energy difference is: -6.151E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.08E-03 | RMSDP: 6.34E-04\n", "SCF energy: -79.47491610451617\n", "Energy difference is: -2.893E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 75.23236295-6.86741080e-09j -154.35179697+1.41304604e-08j\n", " 111.54091314-9.97644624e-09j -31.42147912+2.71339663e-09j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.52E-03 | RMSDP: 4.70E-04\n", "SCF energy: -79.47516429969274\n", "Energy difference is: -2.482E-04\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.79E-03 | RMSDP: 6.16E-04\n", "SCF energy: -79.4746244449371\n", "Energy difference is: 5.399E-04\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.64E-03 | RMSDP: 2.55E-04\n", "SCF energy: -79.47474481291856\n", "Energy difference is: -1.204E-04\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.42E-03 | RMSDP: 1.90E-04\n", "SCF energy: -79.47475422898586\n", "Energy difference is: -9.416E-06\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.37E-03 | RMSDP: 1.84E-04\n", "SCF energy: -79.47475429036297\n", "Energy difference is: -6.138E-08\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 61.01663539-1.33393353e-06j -74.54442781+2.81519161e-06j\n", " 15.6945096 -1.60502540e-06j -1.16671718+1.23767319e-07j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.34E-03 | RMSDP: 1.80E-04\n", "SCF energy: -79.47476229992499\n", "Energy difference is: -8.010E-06\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.28E-05 | RMSDP: 1.80E-05\n", "SCF energy: -79.47475094128873\n", "Energy difference is: 1.136E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 207.90045261383057 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:13 2025\n", "Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.030 eV | Occ = 1.000\n", "Energy = -277.004 eV | Occ = 1.000\n", "Energy = -20.961 eV | Occ = 1.000\n", "Energy = -17.229 eV | Occ = 0.999\n", "Energy = -12.351 eV | Occ = 0.999\n", "Energy = -12.351 eV | Occ = 0.999\n", "Energy = -10.046 eV | Occ = 0.983\n", "Energy = -9.796 eV | Occ = 0.944\n", "Energy = -9.796 eV | Occ = 0.944\n", "Energy = 2.593 eV | Occ = 0.008\n", "Energy = 4.302 eV | Occ = 0.014\n", "Energy = 4.450 eV | Occ = 0.002\n", "Energy = 4.450 eV | Occ = 0.002\n", "Energy = 4.881 eV | Occ = 0.004\n", "Energy = 4.881 eV | Occ = 0.004\n", "Energy = 5.987 eV | Occ = 0.006\n", "Energy = 13.434 eV | Occ = 0.002\n", "Energy = 14.251 eV | Occ = 0.001\n", "Energy = 14.251 eV | Occ = 0.001\n", "Energy = 16.041 eV | Occ = 0.004\n", "Energy = 16.041 eV | Occ = 0.004\n", "Energy = 17.628 eV | Occ = 0.005\n", "Energy = 23.549 eV | Occ = 0.002\n", "Energy = 23.549 eV | Occ = 0.002\n", "Energy = 23.967 eV | Occ = 0.001\n", "Energy = 24.412 eV | Occ = 0.001\n", "Energy = 24.412 eV | Occ = 0.001\n", "Energy = 26.437 eV | Occ = 0.005\n", "Energy = 28.819 eV | Occ = 0.011\n", "Energy = 35.502 eV | Occ = 0.000\n", "Energy = 35.503 eV | Occ = 0.000\n", "Energy = 38.727 eV | Occ = 0.027\n", "Energy = 45.522 eV | Occ = 0.000\n", "Energy = 45.522 eV | Occ = 0.000\n", "Energy = 50.485 eV | Occ = 0.000\n", "Energy = 55.508 eV | Occ = 0.000\n", "Energy = 55.559 eV | Occ = 0.000\n", "Energy = 56.512 eV | Occ = 0.000\n", "Energy = 56.512 eV | Occ = 0.000\n", "Energy = 56.664 eV | Occ = 0.000\n", "Energy = 56.664 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 63.197 eV | Occ = 0.002\n", "Energy = 68.138 eV | Occ = 0.000\n", "Energy = 68.138 eV | Occ = 0.000\n", "Energy = 72.877 eV | Occ = 0.000\n", "Energy = 74.201 eV | Occ = 0.000\n", "Energy = 77.192 eV | Occ = 0.000\n", "Energy = 77.192 eV | Occ = 0.000\n", "Energy = 80.395 eV | Occ = 0.000\n", "Energy = 80.395 eV | Occ = 0.000\n", "Energy = 87.408 eV | Occ = 0.000\n", "Energy = 89.877 eV | Occ = 0.000\n", "Energy = 92.512 eV | Occ = 0.001\n", "Energy = 92.513 eV | Occ = 0.000\n", "Energy = 96.816 eV | Occ = 0.001\n", "Energy = 96.816 eV | Occ = 0.000\n", "Energy = 117.387 eV | Occ = 0.003\n", "Energy = 124.290 eV | Occ = 0.004\n", "=========================\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:13 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 8.84E-03 | RMSDP: 3.22E-03\n", "SCF energy: -79.47380829621773\n", "Energy difference is: 2.836E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.52E-03 | RMSDP: 5.03E-04\n", "SCF energy: -79.4742295764775\n", "Energy difference is: -4.213E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 9.46E-04 | RMSDP: 3.09E-04\n", "SCF energy: -79.47448182651614\n", "Energy difference is: -2.523E-04\n", "##########################################\n", "Convergence achieved after 2 iterations!\n", "--- 178.2168893814087 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:16 2025\n", "Predicted HOMO: -9.84 eV , Predicted LUMO 2.55 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.080 eV | Occ = 1.000\n", "Energy = -277.074 eV | Occ = 1.000\n", "Energy = -21.014 eV | Occ = 1.000\n", "Energy = -17.277 eV | Occ = 0.999\n", "Energy = -12.399 eV | Occ = 0.999\n", "Energy = -12.399 eV | Occ = 0.999\n", "Energy = -10.092 eV | Occ = 0.979\n", "Energy = -9.845 eV | Occ = 0.954\n", "Energy = -9.845 eV | Occ = 0.954\n", "Energy = 2.545 eV | Occ = 0.007\n", "Energy = 4.154 eV | Occ = 0.014\n", "Energy = 4.411 eV | Occ = 0.002\n", "Energy = 4.411 eV | Occ = 0.002\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 5.946 eV | Occ = 0.006\n", "Energy = 13.389 eV | Occ = 0.002\n", "Energy = 14.208 eV | Occ = 0.001\n", "Energy = 14.208 eV | Occ = 0.001\n", "Energy = 15.999 eV | Occ = 0.004\n", "Energy = 15.999 eV | Occ = 0.004\n", "Energy = 17.556 eV | Occ = 0.005\n", "Energy = 23.508 eV | Occ = 0.002\n", "Energy = 23.508 eV | Occ = 0.002\n", "Energy = 23.909 eV | Occ = 0.001\n", "Energy = 24.371 eV | Occ = 0.001\n", "Energy = 24.371 eV | Occ = 0.001\n", "Energy = 26.257 eV | Occ = 0.006\n", "Energy = 28.805 eV | Occ = 0.011\n", "Energy = 35.451 eV | Occ = 0.000\n", "Energy = 35.451 eV | Occ = 0.000\n", "Energy = 38.860 eV | Occ = 0.026\n", "Energy = 45.474 eV | Occ = 0.000\n", "Energy = 45.475 eV | Occ = 0.000\n", "Energy = 50.431 eV | Occ = 0.000\n", "Energy = 55.480 eV | Occ = 0.000\n", "Energy = 55.502 eV | Occ = 0.000\n", "Energy = 56.469 eV | Occ = 0.000\n", "Energy = 56.469 eV | Occ = 0.000\n", "Energy = 56.614 eV | Occ = 0.000\n", "Energy = 56.615 eV | Occ = 0.000\n", "Energy = 62.181 eV | Occ = 0.000\n", "Energy = 62.181 eV | Occ = 0.000\n", "Energy = 63.217 eV | Occ = 0.002\n", "Energy = 68.092 eV | Occ = 0.000\n", "Energy = 68.092 eV | Occ = 0.000\n", "Energy = 72.833 eV | Occ = 0.000\n", "Energy = 74.152 eV | Occ = 0.000\n", "Energy = 77.147 eV | Occ = 0.000\n", "Energy = 77.147 eV | Occ = 0.000\n", "Energy = 80.347 eV | Occ = 0.000\n", "Energy = 80.347 eV | Occ = 0.000\n", "Energy = 87.362 eV | Occ = 0.000\n", "Energy = 89.830 eV | Occ = 0.000\n", "Energy = 92.466 eV | Occ = 0.001\n", "Energy = 92.466 eV | Occ = 0.000\n", "Energy = 96.769 eV | Occ = 0.001\n", "Energy = 96.769 eV | Occ = 0.000\n", "Energy = 117.335 eV | Occ = 0.003\n", "Energy = 124.264 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.760106684281986 eV, Transmission= 0.14277226227013534\n", "Energy: -9.750106684281986 eV, Transmission= 0.1429668174042297\n", "Energy: -9.740106684281987 eV, Transmission= 0.14316168693548179\n", "Energy: -9.730106684281987 eV, Transmission= 0.14335687450625964\n", "Energy: -9.720106684281987 eV, Transmission= 0.14355238348667293\n", "Energy: -9.710106684281987 eV, Transmission= 0.14374821700547277\n", "Energy: -9.700106684281987 eV, Transmission= 0.14394437797694826\n", "Energy: -9.690106684281988 eV, Transmission= 0.14414086912436336\n", "Energy: -9.680106684281988 eV, Transmission= 0.14433769300042418\n", "Energy: -9.670106684281988 eV, Transmission= 0.14453485200525903\n", "Energy: -9.660106684281988 eV, Transmission= 0.14473234840218782\n", "Energy: -9.650106684281988 eV, Transmission= 0.1449301843316302\n", "Energy: -9.640106684281989 eV, Transmission= 0.14512836182338235\n", "Energy: -9.630106684281989 eV, Transmission= 0.14532688280749326\n", "Energy: -9.62010668428199 eV, Transmission= 0.14552574912388522\n", "Energy: -9.61010668428199 eV, Transmission= 0.14572496253094708\n", "Energy: -9.60010668428199 eV, Transmission= 0.14592452471315615\n", "Energy: -9.59010668428199 eV, Transmission= 0.14612443728792157\n", "Energy: -9.58010668428199 eV, Transmission= 0.14632470181164112\n", "Energy: -9.57010668428199 eV, Transmission= 0.14652531978519354\n", "Energy: -9.56010668428199 eV, Transmission= 0.14672629265884415\n", "Energy: -9.55010668428199 eV, Transmission= 0.14692762183663316\n", "Energy: -9.54010668428199 eV, Transmission= 0.1471293086803885\n", "Energy: -9.530106684281991 eV, Transmission= 0.14733135451327517\n", "Energy: -9.520106684281991 eV, Transmission= 0.1475337606230737\n", "Energy: -9.510106684281991 eV, Transmission= 0.14773652826507147\n", "Energy: -9.500106684281992 eV, Transmission= 0.14793965866476538\n", "Energy: -9.490106684281992 eV, Transmission= 0.14814315302023914\n", "Energy: -9.480106684281992 eV, Transmission= 0.14834701250440066\n", "Energy: -9.470106684281992 eV, Transmission= 0.14855123826695438\n", "Energy: -9.460106684281993 eV, Transmission= 0.14875583143622872\n", "Energy: -9.450106684281993 eV, Transmission= 0.14896079312084942\n", "Energy: -9.440106684281993 eV, Transmission= 0.14916612441126706\n", "Energy: -9.430106684281993 eV, Transmission= 0.1493718263811216\n", "Energy: -9.420106684281993 eV, Transmission= 0.1495779000885463\n", "Energy: -9.410106684281994 eV, Transmission= 0.14978434657734369\n", "Energy: -9.400106684281994 eV, Transmission= 0.14999116687802824\n", "Energy: -9.390106684281994 eV, Transmission= 0.15019836200885628\n", "Energy: -9.380106684281994 eV, Transmission= 0.15040593297669727\n", "Energy: -9.370106684281994 eV, Transmission= 0.15061388077791474\n", "Energy: -9.760106684281986 eV, Transmission= 0.14279419788617653\n", "Energy: -9.750106684281986 eV, Transmission= 0.14298878451799443\n", "Energy: -9.740106684281987 eV, Transmission= 0.14318368621447372\n", "Energy: -9.730106684281987 eV, Transmission= 0.14337890656329644\n", "Energy: -9.720106684281987 eV, Transmission= 0.1435744488860958\n", "Energy: -9.710106684281987 eV, Transmission= 0.14377031626851255\n", "Energy: -9.700106684281987 eV, Transmission= 0.1439665115864314\n", "Energy: -9.690106684281988 eV, Transmission= 0.144163037528803\n", "Energy: -9.680106684281988 eV, Transmission= 0.14435989661762083\n", "Energy: -9.670106684281988 eV, Transmission= 0.14455709122546737\n", "Energy: -9.660106684281988 eV, Transmission= 0.14475462359089267\n", "Energy: -9.650106684281988 eV, Transmission= 0.14495249583199105\n", "Energy: -9.640106684281989 eV, Transmission= 0.14515070995842264\n", "Energy: -9.630106684281989 eV, Transmission= 0.1453492678820239\n", "Energy: -9.62010668428199 eV, Transmission= 0.14554817142622306\n", "Energy: -9.61010668428199 eV, Transmission= 0.14574742233442953\n", "Energy: -9.60010668428199 eV, Transmission= 0.14594702227753037\n", "Energy: -9.59010668428199 eV, Transmission= 0.14614697286053563\n", "Energy: -9.58010668428199 eV, Transmission= 0.14634727562854571\n", "Energy: -9.57010668428199 eV, Transmission= 0.14654793207214623\n", "Energy: -9.56010668428199 eV, Transmission= 0.14674894363215452\n", "Energy: -9.55010668428199 eV, Transmission= 0.14695031170399844\n", "Energy: -9.54010668428199 eV, Transmission= 0.14715203764158066\n", "Energy: -9.530106684281991 eV, Transmission= 0.1473541227608058\n", "Energy: -9.520106684281991 eV, Transmission= 0.14755656834276507\n", "Energy: -9.510106684281991 eV, Transmission= 0.14775937563660663\n", "Energy: -9.500106684281992 eV, Transmission= 0.14796254586215982\n", "Energy: -9.490106684281992 eV, Transmission= 0.14816608021231195\n", "Energy: -9.480106684281992 eV, Transmission= 0.14836997985513073\n", "Energy: -9.470106684281992 eV, Transmission= 0.14857424593586993\n", "Energy: -9.460106684281993 eV, Transmission= 0.14877887957874608\n", "Energy: -9.450106684281993 eV, Transmission= 0.14898388188857714\n", "Energy: -9.440106684281993 eV, Transmission= 0.14918925395225857\n", "Energy: -9.430106684281993 eV, Transmission= 0.14939499684017293\n", "Energy: -9.420106684281993 eV, Transmission= 0.14960111160740608\n", "Energy: -9.410106684281994 eV, Transmission= 0.14980759929493667\n", "Energy: -9.400106684281994 eV, Transmission= 0.15001446093065668\n", "Energy: -9.390106684281994 eV, Transmission= 0.15022169753036302\n", "Energy: -9.380106684281994 eV, Transmission= 0.15042931009866986\n", "Energy: -9.370106684281994 eV, Transmission= 0.15063729962981115\n", "CALCULATED CURRENT Energy independent - 4.431300103081054e-06 A, Energy dependent - 4.431984403989154e-06 A\n", "SETTING VOLTAGE: 0.5 V\n", "E-field set to 63.14046248173456 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:16 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.95\n", "MaxDP: 3.00E-02 | RMSDP: 1.02E-02\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.46516625440417\n", "Energy difference is: 9.585E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.75E-02 | RMSDP: 3.42E-03\n", "SCF energy: -79.46674352402856\n", "Energy difference is: -1.577E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.46E-02 | RMSDP: 2.90E-03\n", "SCF energy: -79.46821176624655\n", "Energy difference is: -1.468E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.19E-02 | RMSDP: 2.41E-03\n", "SCF energy: -79.46954832433372\n", "Energy difference is: -1.337E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 39.70635364-3.02010065e-09j -107.48072742+1.06179764e-08j\n", " 102.50773319-1.20705976e-08j -33.73335941+4.47272183e-09j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 9.47E-03 | RMSDP: 1.95E-03\n", "SCF energy: -79.47344178744457\n", "Energy difference is: -3.893E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.04E-02 | RMSDP: 3.59E-03\n", "SCF energy: -79.47012816997511\n", "Energy difference is: 3.314E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 7.25E-03 | RMSDP: 1.57E-03\n", "SCF energy: -79.47115463963773\n", "Energy difference is: -1.026E-03\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 5.44E-03 | RMSDP: 1.11E-03\n", "SCF energy: -79.47188938341752\n", "Energy difference is: -7.347E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 4.14E-03 | RMSDP: 6.79E-04\n", "SCF energy: -79.47224388724938\n", "Energy difference is: -3.545E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 43.05493983+5.25875531e-09j -92.8345395 -1.14666396e-08j\n", " 73.1184341 +8.79021918e-09j -22.33883443-2.58233492e-09j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.48E-03 | RMSDP: 4.62E-04\n", "SCF energy: -79.47274546379339\n", "Energy difference is: -5.016E-04\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.32E-03 | RMSDP: 1.15E-03\n", "SCF energy: -79.47171363309263\n", "Energy difference is: 1.032E-03\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.88E-03 | RMSDP: 5.65E-04\n", "SCF energy: -79.47208860865564\n", "Energy difference is: -3.750E-04\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.22E-03 | RMSDP: 3.02E-04\n", "SCF energy: -79.47214926416862\n", "Energy difference is: -6.066E-05\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.07E-03 | RMSDP: 2.77E-04\n", "SCF energy: -79.47214441504408\n", "Energy difference is: 4.849E-06\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 44.60300937-9.23722981e-10j -41.8054757 +2.02864763e-09j\n", " -1.56864976-1.34682524e-09j -0.2288839 +2.41900590e-10j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.03E-03 | RMSDP: 2.71E-04\n", "SCF energy: -79.47212812810459\n", "Energy difference is: 1.629E-05\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 8.81E-05 | RMSDP: 3.53E-05\n", "SCF energy: -79.47209894647749\n", "Energy difference is: 2.918E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 223.02628016471863 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:28 2025\n", "Predicted HOMO: -9.84 eV , Predicted LUMO 2.54 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.087 eV | Occ = 1.000\n", "Energy = -277.053 eV | Occ = 1.000\n", "Energy = -21.013 eV | Occ = 1.000\n", "Energy = -17.281 eV | Occ = 0.999\n", "Energy = -12.401 eV | Occ = 0.999\n", "Energy = -12.401 eV | Occ = 0.999\n", "Energy = -10.098 eV | Occ = 0.984\n", "Energy = -9.844 eV | Occ = 0.941\n", "Energy = -9.844 eV | Occ = 0.941\n", "Energy = 2.552 eV | Occ = 0.008\n", "Energy = 4.261 eV | Occ = 0.014\n", "Energy = 4.407 eV | Occ = 0.002\n", "Energy = 4.407 eV | Occ = 0.002\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 5.940 eV | Occ = 0.006\n", "Energy = 13.389 eV | Occ = 0.002\n", "Energy = 14.203 eV | Occ = 0.001\n", "Energy = 14.203 eV | Occ = 0.001\n", "Energy = 15.995 eV | Occ = 0.004\n", "Energy = 15.995 eV | Occ = 0.004\n", "Energy = 17.581 eV | Occ = 0.005\n", "Energy = 23.502 eV | Occ = 0.002\n", "Energy = 23.502 eV | Occ = 0.002\n", "Energy = 23.917 eV | Occ = 0.001\n", "Energy = 24.363 eV | Occ = 0.001\n", "Energy = 24.364 eV | Occ = 0.001\n", "Energy = 26.389 eV | Occ = 0.005\n", "Energy = 28.773 eV | Occ = 0.011\n", "Energy = 35.450 eV | Occ = 0.000\n", "Energy = 35.450 eV | Occ = 0.000\n", "Energy = 38.680 eV | Occ = 0.027\n", "Energy = 45.470 eV | Occ = 0.000\n", "Energy = 45.471 eV | Occ = 0.000\n", "Energy = 50.434 eV | Occ = 0.000\n", "Energy = 55.454 eV | Occ = 0.000\n", "Energy = 55.510 eV | Occ = 0.000\n", "Energy = 56.460 eV | Occ = 0.000\n", "Energy = 56.460 eV | Occ = 0.000\n", "Energy = 56.613 eV | Occ = 0.000\n", "Energy = 56.613 eV | Occ = 0.000\n", "Energy = 62.174 eV | Occ = 0.000\n", "Energy = 62.174 eV | Occ = 0.000\n", "Energy = 63.146 eV | Occ = 0.002\n", "Energy = 68.086 eV | Occ = 0.000\n", "Energy = 68.086 eV | Occ = 0.000\n", "Energy = 72.826 eV | Occ = 0.000\n", "Energy = 74.150 eV | Occ = 0.000\n", "Energy = 77.141 eV | Occ = 0.000\n", "Energy = 77.141 eV | Occ = 0.000\n", "Energy = 80.343 eV | Occ = 0.000\n", "Energy = 80.343 eV | Occ = 0.000\n", "Energy = 87.356 eV | Occ = 0.000\n", "Energy = 89.826 eV | Occ = 0.000\n", "Energy = 92.461 eV | Occ = 0.001\n", "Energy = 92.461 eV | Occ = 0.000\n", "Energy = 96.764 eV | Occ = 0.001\n", "Energy = 96.764 eV | Occ = 0.000\n", "Energy = 117.335 eV | Occ = 0.003\n", "Energy = 124.239 eV | Occ = 0.004\n", "=========================\n", "E-field set to 63.14046248173456 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:28 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 6.88E-03 | RMSDP: 2.67E-03\n", "SCF energy: -79.47218167278803\n", "Energy difference is: 2.300E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.37E-03 | RMSDP: 4.67E-04\n", "SCF energy: -79.47248919728479\n", "Energy difference is: -3.075E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.21E-03 | RMSDP: 3.94E-04\n", "SCF energy: -79.47264267323506\n", "Energy difference is: -1.535E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.44E-03 | RMSDP: 3.84E-04\n", "SCF energy: -79.47270296510588\n", "Energy difference is: -6.029E-05\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 86.93087282+8.23092930e-15j -147.86821483-8.42016297e-14j\n", " 74.21072949+1.22130971e-13j -12.27338748-4.61602709e-14j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.52E-03 | RMSDP: 3.84E-04\n", "SCF energy: -79.47215400329311\n", "Energy difference is: 5.490E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.61E-04 | RMSDP: 6.69E-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47215146494852\n", "Energy difference is: 2.538E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 195.88685846328735 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:33 2025\n", "Predicted HOMO: -9.88 eV , Predicted LUMO 2.51 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.102 eV | Occ = 1.000\n", "Energy = -277.097 eV | Occ = 1.000\n", "Energy = -21.049 eV | Occ = 1.000\n", "Energy = -17.313 eV | Occ = 0.999\n", "Energy = -12.435 eV | Occ = 0.999\n", "Energy = -12.435 eV | Occ = 0.999\n", "Energy = -10.126 eV | Occ = 0.978\n", "Energy = -9.880 eV | Occ = 0.944\n", "Energy = -9.880 eV | Occ = 0.944\n", "Energy = 2.511 eV | Occ = 0.007\n", "Energy = 4.122 eV | Occ = 0.014\n", "Energy = 4.377 eV | Occ = 0.002\n", "Energy = 4.377 eV | Occ = 0.002\n", "Energy = 4.805 eV | Occ = 0.004\n", "Energy = 4.805 eV | Occ = 0.004\n", "Energy = 5.911 eV | Occ = 0.006\n", "Energy = 13.354 eV | Occ = 0.002\n", "Energy = 14.171 eV | Occ = 0.001\n", "Energy = 14.171 eV | Occ = 0.001\n", "Energy = 15.964 eV | Occ = 0.004\n", "Energy = 15.964 eV | Occ = 0.004\n", "Energy = 17.524 eV | Occ = 0.005\n", "Energy = 23.473 eV | Occ = 0.002\n", "Energy = 23.473 eV | Occ = 0.002\n", "Energy = 23.870 eV | Occ = 0.001\n", "Energy = 24.334 eV | Occ = 0.001\n", "Energy = 24.334 eV | Occ = 0.001\n", "Energy = 26.221 eV | Occ = 0.006\n", "Energy = 28.770 eV | Occ = 0.011\n", "Energy = 35.415 eV | Occ = 0.000\n", "Energy = 35.415 eV | Occ = 0.000\n", "Energy = 38.822 eV | Occ = 0.026\n", "Energy = 45.437 eV | Occ = 0.000\n", "Energy = 45.437 eV | Occ = 0.000\n", "Energy = 50.397 eV | Occ = 0.000\n", "Energy = 55.440 eV | Occ = 0.000\n", "Energy = 55.462 eV | Occ = 0.000\n", "Energy = 56.431 eV | Occ = 0.000\n", "Energy = 56.431 eV | Occ = 0.000\n", "Energy = 56.577 eV | Occ = 0.000\n", "Energy = 56.577 eV | Occ = 0.000\n", "Energy = 62.141 eV | Occ = 0.000\n", "Energy = 62.141 eV | Occ = 0.000\n", "Energy = 63.180 eV | Occ = 0.002\n", "Energy = 68.053 eV | Occ = 0.000\n", "Energy = 68.053 eV | Occ = 0.000\n", "Energy = 72.793 eV | Occ = 0.000\n", "Energy = 74.115 eV | Occ = 0.000\n", "Energy = 77.108 eV | Occ = 0.000\n", "Energy = 77.108 eV | Occ = 0.000\n", "Energy = 80.309 eV | Occ = 0.000\n", "Energy = 80.309 eV | Occ = 0.000\n", "Energy = 87.323 eV | Occ = 0.000\n", "Energy = 89.792 eV | Occ = 0.000\n", "Energy = 92.428 eV | Occ = 0.001\n", "Energy = 92.429 eV | Occ = 0.000\n", "Energy = 96.732 eV | Occ = 0.001\n", "Energy = 96.732 eV | Occ = 0.000\n", "Energy = 117.303 eV | Occ = 0.003\n", "Energy = 124.232 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.810106684281987 eV, Transmission= 0.14183451042172077\n", "Energy: -9.800106684281987 eV, Transmission= 0.14202760391311087\n", "Energy: -9.790106684281987 eV, Transmission= 0.1422209891519548\n", "Energy: -9.780106684281987 eV, Transmission= 0.14241467170044653\n", "Energy: -9.770106684281988 eV, Transmission= 0.14260865661582806\n", "Energy: -9.760106684281988 eV, Transmission= 0.14280294851377634\n", "Energy: -9.750106684281988 eV, Transmission= 0.14299755162263628\n", "Energy: -9.740106684281988 eV, Transmission= 0.14319246982999795\n", "Energy: -9.730106684281989 eV, Transmission= 0.1433877067228189\n", "Energy: -9.720106684281989 eV, Transmission= 0.14358326562212972\n", "Energy: -9.710106684281989 eV, Transmission= 0.14377914961312413\n", "Energy: -9.70010668428199 eV, Transmission= 0.1439753615713341\n", "Energy: -9.69010668428199 eV, Transmission= 0.14417190418542453\n", "Energy: -9.68010668428199 eV, Transmission= 0.14436877997719946\n", "Energy: -9.67010668428199 eV, Transmission= 0.14456599131909528\n", "Energy: -9.66010668428199 eV, Transmission= 0.14476354044957113\n", "Energy: -9.65010668428199 eV, Transmission= 0.14496142948669305\n", "Energy: -9.64010668428199 eV, Transmission= 0.1451596604401021\n", "Energy: -9.63010668428199 eV, Transmission= 0.14535823522165764\n", "Energy: -9.620106684281991 eV, Transmission= 0.1455571556548299\n", "Energy: -9.610106684281991 eV, Transmission= 0.14575642348310527\n", "Energy: -9.600106684281991 eV, Transmission= 0.14595604037744986\n", "Energy: -9.590106684281992 eV, Transmission= 0.14615600794296063\n", "Energy: -9.580106684281992 eV, Transmission= 0.14635632772487037\n", "Energy: -9.570106684281992 eV, Transmission= 0.14655700121386794\n", "Energy: -9.560106684281992 eV, Transmission= 0.1467580298509057\n", "Energy: -9.550106684281992 eV, Transmission= 0.14695941503154336\n", "Energy: -9.540106684281993 eV, Transmission= 0.1471611581098227\n", "Energy: -9.530106684281993 eV, Transmission= 0.1473632604017882\n", "Energy: -9.520106684281993 eV, Transmission= 0.14756572318868305\n", "Energy: -9.510106684281993 eV, Transmission= 0.14776854771980918\n", "Energy: -9.500106684281993 eV, Transmission= 0.1479717352151353\n", "Energy: -9.490106684281994 eV, Transmission= 0.14817528686769252\n", "Energy: -9.480106684281994 eV, Transmission= 0.14837920384571618\n", "Energy: -9.470106684281994 eV, Transmission= 0.14858348729460197\n", "Energy: -9.460106684281994 eV, Transmission= 0.1487881383387262\n", "Energy: -9.450106684281995 eV, Transmission= 0.1489931580830353\n", "Energy: -9.440106684281995 eV, Transmission= 0.14919854761459525\n", "Energy: -9.430106684281995 eV, Transmission= 0.14940430800392548\n", "Energy: -9.420106684281995 eV, Transmission= 0.1496104403062619\n", "Energy: -9.410106684281995 eV, Transmission= 0.14981694556272948\n", "Energy: -9.400106684281996 eV, Transmission= 0.15002382480135457\n", "Energy: -9.390106684281996 eV, Transmission= 0.15023107903810196\n", "Energy: -9.380106684281996 eV, Transmission= 0.15043870927770395\n", "Energy: -9.370106684281996 eV, Transmission= 0.15064671651453626\n", "Energy: -9.360106684281996 eV, Transmission= 0.1508551017333647\n", "Energy: -9.350106684281997 eV, Transmission= 0.15106386591003834\n", "Energy: -9.340106684281997 eV, Transmission= 0.15127301001216065\n", "Energy: -9.330106684281997 eV, Transmission= 0.15148253499967443\n", "Energy: -9.320106684281997 eV, Transmission= 0.15169244182541344\n", "Energy: -9.810106684281987 eV, Transmission= 0.14185469926901456\n", "Energy: -9.800106684281987 eV, Transmission= 0.14204782145403066\n", "Energy: -9.790106684281987 eV, Transmission= 0.14224123607809522\n", "Energy: -9.780106684281987 eV, Transmission= 0.14243494864019185\n", "Energy: -9.770106684281988 eV, Transmission= 0.1426289641422076\n", "Energy: -9.760106684281988 eV, Transmission= 0.14282328715124376\n", "Energy: -9.750106684281988 eV, Transmission= 0.14301792185283363\n", "Energy: -9.740106684281988 eV, Transmission= 0.14321287209677638\n", "Energy: -9.730106684281989 eV, Transmission= 0.14340814143652297\n", "Energy: -9.720106684281989 eV, Transmission= 0.1436037331633785\n", "Energy: -9.710106684281989 eV, Transmission= 0.14379965033605058\n", "Energy: -9.70010668428199 eV, Transmission= 0.14399589580643743\n", "Energy: -9.69010668428199 eV, Transmission= 0.14419247224206952\n", "Energy: -9.68010668428199 eV, Transmission= 0.14438938214580102\n", "Energy: -9.67010668428199 eV, Transmission= 0.14458662787302382\n", "Energy: -9.66010668428199 eV, Transmission= 0.14478421164688265\n", "Energy: -9.65010668428199 eV, Transmission= 0.1449821355716033\n", "Energy: -9.64010668428199 eV, Transmission= 0.14518040164432694\n", "Energy: -9.63010668428199 eV, Transmission= 0.1453790117655888\n", "Energy: -9.620106684281991 eV, Transmission= 0.14557796774859996\n", "Energy: -9.610106684281991 eV, Transmission= 0.145777271327513\n", "Energy: -9.600106684281991 eV, Transmission= 0.14597692416480915\n", "Energy: -9.590106684281992 eV, Transmission= 0.14617692785785286\n", "Energy: -9.580106684281992 eV, Transmission= 0.14637728394481161\n", "Energy: -9.570106684281992 eV, Transmission= 0.146577993909905\n", "Energy: -9.560106684281992 eV, Transmission= 0.1467790591882072\n", "Energy: -9.550106684281992 eV, Transmission= 0.1469804811698391\n", "Energy: -9.540106684281993 eV, Transmission= 0.14718226120387784\n", "Energy: -9.530106684281993 eV, Transmission= 0.14738440060180014\n", "Energy: -9.520106684281993 eV, Transmission= 0.14758690064066055\n", "Energy: -9.510106684281993 eV, Transmission= 0.14778976256588047\n", "Energy: -9.500106684281993 eV, Transmission= 0.14799298759387697\n", "Energy: -9.490106684281994 eV, Transmission= 0.14819657691437452\n", "Energy: -9.480106684281994 eV, Transmission= 0.1484005316925893\n", "Energy: -9.470106684281994 eV, Transmission= 0.14860485307108837\n", "Energy: -9.460106684281994 eV, Transmission= 0.14880954217165673\n", "Energy: -9.450106684281995 eV, Transmission= 0.14901460009683365\n", "Energy: -9.440106684281995 eV, Transmission= 0.14922002793145775\n", "Energy: -9.430106684281995 eV, Transmission= 0.14942582674396854\n", "Energy: -9.420106684281995 eV, Transmission= 0.14963199758769494\n", "Energy: -9.410106684281995 eV, Transmission= 0.14983854150195716\n", "Energy: -9.400106684281996 eV, Transmission= 0.1500454595131558\n", "Energy: -9.390106684281996 eV, Transmission= 0.15025275263567528\n", "Energy: -9.380106684281996 eV, Transmission= 0.15046042187284278\n", "Energy: -9.370106684281996 eV, Transmission= 0.15066846821768515\n", "Energy: -9.360106684281996 eV, Transmission= 0.1508768926537261\n", "Energy: -9.350106684281997 eV, Transmission= 0.1510856961556578\n", "Energy: -9.340106684281997 eV, Transmission= 0.15129487969000083\n", "Energy: -9.330106684281997 eV, Transmission= 0.1515044442156836\n", "Energy: -9.320106684281997 eV, Transmission= 0.15171439068462145\n", "CALCULATED CURRENT Energy independent - 5.569227205639221e-06 A, Energy dependent - 5.570025573821822e-06 A\n", "SETTING VOLTAGE: 0.4 V\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:34 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.87E-03 | RMSDP: 1.08E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47301454038978\n", "Energy difference is: -9.156E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.68E-03 | RMSDP: 8.35E-04\n", "SCF energy: -79.47365337086273\n", "Energy difference is: -6.388E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.61E-03 | RMSDP: 6.81E-04\n", "SCF energy: -79.47396828247697\n", "Energy difference is: -3.149E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.00E-03 | RMSDP: 6.67E-04\n", "SCF energy: -79.4740481745396\n", "Energy difference is: -7.989E-05\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 61.59192408-4.97167484e-10j -79.16709491+7.28422102e-10j\n", " 20.82099426-3.07226877e-10j -2.24582343+7.59722590e-11j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.01E-03 | RMSDP: 6.68E-04\n", "SCF energy: -79.47447967241493\n", "Energy difference is: -4.315E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.12E-03 | RMSDP: 3.28E-04\n", "SCF energy: -79.47475245888214\n", "Energy difference is: -2.728E-04\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.85E-04 | RMSDP: 1.45E-04\n", "SCF energy: -79.47479972437775\n", "Energy difference is: -4.727E-05\n", "##########################################\n", "Convergence achieved after 6 iterations!\n", "--- 233.8171260356903 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:39 2025\n", "Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.035 eV | Occ = 1.000\n", "Energy = -277.016 eV | Occ = 1.000\n", "Energy = -20.964 eV | Occ = 1.000\n", "Energy = -17.231 eV | Occ = 0.999\n", "Energy = -12.353 eV | Occ = 0.999\n", "Energy = -12.353 eV | Occ = 0.999\n", "Energy = -10.050 eV | Occ = 0.983\n", "Energy = -9.798 eV | Occ = 0.946\n", "Energy = -9.798 eV | Occ = 0.946\n", "Energy = 2.593 eV | Occ = 0.008\n", "Energy = 4.301 eV | Occ = 0.014\n", "Energy = 4.449 eV | Occ = 0.002\n", "Energy = 4.449 eV | Occ = 0.002\n", "Energy = 4.880 eV | Occ = 0.004\n", "Energy = 4.880 eV | Occ = 0.004\n", "Energy = 5.985 eV | Occ = 0.006\n", "Energy = 13.433 eV | Occ = 0.002\n", "Energy = 14.250 eV | Occ = 0.001\n", "Energy = 14.250 eV | Occ = 0.001\n", "Energy = 16.040 eV | Occ = 0.004\n", "Energy = 16.040 eV | Occ = 0.004\n", "Energy = 17.625 eV | Occ = 0.005\n", "Energy = 23.547 eV | Occ = 0.002\n", "Energy = 23.547 eV | Occ = 0.002\n", "Energy = 23.966 eV | Occ = 0.001\n", "Energy = 24.410 eV | Occ = 0.001\n", "Energy = 24.410 eV | Occ = 0.001\n", "Energy = 26.436 eV | Occ = 0.005\n", "Energy = 28.818 eV | Occ = 0.011\n", "Energy = 35.500 eV | Occ = 0.000\n", "Energy = 35.500 eV | Occ = 0.000\n", "Energy = 38.727 eV | Occ = 0.027\n", "Energy = 45.520 eV | Occ = 0.000\n", "Energy = 45.520 eV | Occ = 0.000\n", "Energy = 50.482 eV | Occ = 0.000\n", "Energy = 55.510 eV | Occ = 0.000\n", "Energy = 55.557 eV | Occ = 0.000\n", "Energy = 56.511 eV | Occ = 0.000\n", "Energy = 56.511 eV | Occ = 0.000\n", "Energy = 56.661 eV | Occ = 0.000\n", "Energy = 56.662 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 63.195 eV | Occ = 0.002\n", "Energy = 68.136 eV | Occ = 0.000\n", "Energy = 68.136 eV | Occ = 0.000\n", "Energy = 72.877 eV | Occ = 0.000\n", "Energy = 74.199 eV | Occ = 0.000\n", "Energy = 77.191 eV | Occ = 0.000\n", "Energy = 77.191 eV | Occ = 0.000\n", "Energy = 80.393 eV | Occ = 0.000\n", "Energy = 80.393 eV | Occ = 0.000\n", "Energy = 87.407 eV | Occ = 0.000\n", "Energy = 89.876 eV | Occ = 0.000\n", "Energy = 92.510 eV | Occ = 0.001\n", "Energy = 92.511 eV | Occ = 0.000\n", "Energy = 96.814 eV | Occ = 0.001\n", "Energy = 96.814 eV | Occ = 0.000\n", "Energy = 117.382 eV | Occ = 0.003\n", "Energy = 124.286 eV | Occ = 0.004\n", "=========================\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:39 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.95E-03 | RMSDP: 1.07E-03\n", "SCF energy: -79.4728591725193\n", "Energy difference is: -7.077E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.78E-03 | RMSDP: 7.69E-04\n", "SCF energy: -79.47337511512896\n", "Energy difference is: -5.159E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.92E-03 | RMSDP: 5.22E-04\n", "SCF energy: -79.47371241804382\n", "Energy difference is: -3.373E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.37E-03 | RMSDP: 3.53E-04\n", "SCF energy: -79.47390887649397\n", "Energy difference is: -1.965E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 99.10608357+3.74816672e-14j -197.03270169-1.14218912e-13j\n", " 127.34762222+1.17604955e-13j -28.42100411-4.08677104e-14j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.05E-03 | RMSDP: 2.63E-04\n", "SCF energy: -79.47447592600815\n", "Energy difference is: -5.670E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 4.16E-05 | RMSDP: 1.52E-05\n", "SCF energy: -79.47446548515558\n", "Energy difference is: 1.044E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 206.52072143554688 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:44 2025\n", "Predicted HOMO: -9.83 eV , Predicted LUMO 2.55 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.057 eV | Occ = 1.000\n", "Energy = -277.051 eV | Occ = 1.000\n", "Energy = -20.999 eV | Occ = 1.000\n", "Energy = -17.262 eV | Occ = 0.999\n", "Energy = -12.385 eV | Occ = 0.999\n", "Energy = -12.385 eV | Occ = 0.999\n", "Energy = -10.077 eV | Occ = 0.978\n", "Energy = -9.831 eV | Occ = 0.946\n", "Energy = -9.831 eV | Occ = 0.946\n", "Energy = 2.553 eV | Occ = 0.007\n", "Energy = 4.163 eV | Occ = 0.014\n", "Energy = 4.420 eV | Occ = 0.002\n", "Energy = 4.420 eV | Occ = 0.002\n", "Energy = 4.848 eV | Occ = 0.004\n", "Energy = 4.848 eV | Occ = 0.004\n", "Energy = 5.958 eV | Occ = 0.006\n", "Energy = 13.400 eV | Occ = 0.002\n", "Energy = 14.219 eV | Occ = 0.001\n", "Energy = 14.219 eV | Occ = 0.001\n", "Energy = 16.010 eV | Occ = 0.004\n", "Energy = 16.010 eV | Occ = 0.004\n", "Energy = 17.569 eV | Occ = 0.005\n", "Energy = 23.520 eV | Occ = 0.002\n", "Energy = 23.520 eV | Occ = 0.002\n", "Energy = 23.921 eV | Occ = 0.001\n", "Energy = 24.383 eV | Occ = 0.001\n", "Energy = 24.383 eV | Occ = 0.001\n", "Energy = 26.269 eV | Occ = 0.006\n", "Energy = 28.816 eV | Occ = 0.011\n", "Energy = 35.466 eV | Occ = 0.000\n", "Energy = 35.467 eV | Occ = 0.000\n", "Energy = 38.871 eV | Occ = 0.026\n", "Energy = 45.488 eV | Occ = 0.000\n", "Energy = 45.489 eV | Occ = 0.000\n", "Energy = 50.447 eV | Occ = 0.000\n", "Energy = 55.492 eV | Occ = 0.000\n", "Energy = 55.514 eV | Occ = 0.000\n", "Energy = 56.482 eV | Occ = 0.000\n", "Energy = 56.482 eV | Occ = 0.000\n", "Energy = 56.628 eV | Occ = 0.000\n", "Energy = 56.628 eV | Occ = 0.000\n", "Energy = 62.193 eV | Occ = 0.000\n", "Energy = 62.193 eV | Occ = 0.000\n", "Energy = 63.230 eV | Occ = 0.002\n", "Energy = 68.105 eV | Occ = 0.000\n", "Energy = 68.105 eV | Occ = 0.000\n", "Energy = 72.845 eV | Occ = 0.000\n", "Energy = 74.166 eV | Occ = 0.000\n", "Energy = 77.160 eV | Occ = 0.000\n", "Energy = 77.160 eV | Occ = 0.000\n", "Energy = 80.361 eV | Occ = 0.000\n", "Energy = 80.361 eV | Occ = 0.000\n", "Energy = 87.375 eV | Occ = 0.000\n", "Energy = 89.844 eV | Occ = 0.000\n", "Energy = 92.480 eV | Occ = 0.001\n", "Energy = 92.480 eV | Occ = 0.000\n", "Energy = 96.783 eV | Occ = 0.001\n", "Energy = 96.783 eV | Occ = 0.000\n", "Energy = 117.352 eV | Occ = 0.003\n", "Energy = 124.281 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.760106684281986 eV, Transmission= 0.14277254509083875\n", "Energy: -9.750106684281986 eV, Transmission= 0.14296709941707694\n", "Energy: -9.740106684281987 eV, Transmission= 0.1431619682354323\n", "Energy: -9.730106684281987 eV, Transmission= 0.1433571551792001\n", "Energy: -9.720106684281987 eV, Transmission= 0.14355266361042376\n", "Energy: -9.710106684281987 eV, Transmission= 0.14374849665072356\n", "Energy: -9.700106684281987 eV, Transmission= 0.14394465720803085\n", "Energy: -9.690106684281988 eV, Transmission= 0.1441411479999441\n", "Energy: -9.680106684281988 eV, Transmission= 0.14433797157410005\n", "Energy: -9.670106684281988 eV, Transmission= 0.144535130326113\n", "Energy: -9.660106684281988 eV, Transmission= 0.14473262651522095\n", "Energy: -9.650106684281988 eV, Transmission= 0.14493046227818804\n", "Energy: -9.640106684281989 eV, Transmission= 0.14512863964150963\n", "Energy: -9.630106684281989 eV, Transmission= 0.1453271605322627\n", "Energy: -9.62010668428199 eV, Transmission= 0.14552602678767457\n", "Energy: -9.61010668428199 eV, Transmission= 0.14572524016369623\n", "Energy: -9.60010668428199 eV, Transmission= 0.14592480234258612\n", "Energy: -9.59010668428199 eV, Transmission= 0.14612471493974089\n", "Energy: -9.58010668428199 eV, Transmission= 0.1463249795097268\n", "Energy: -9.57010668428199 eV, Transmission= 0.1465255975517471\n", "Energy: -9.56010668428199 eV, Transmission= 0.14672657051454746\n", "Energy: -9.55010668428199 eV, Transmission= 0.14692789980076762\n", "Energy: -9.54010668428199 eV, Transmission= 0.1471295867709452\n", "Energy: -9.530106684281991 eV, Transmission= 0.14733163274709163\n", "Energy: -9.520106684281991 eV, Transmission= 0.14753403901588427\n", "Energy: -9.510106684281991 eV, Transmission= 0.1477368068316351\n", "Energy: -9.500106684281992 eV, Transmission= 0.1479399374189187\n", "Energy: -9.490106684281992 eV, Transmission= 0.14814343197499136\n", "Energy: -9.480106684281992 eV, Transmission= 0.14834729167196262\n", "Energy: -9.470106684281992 eV, Transmission= 0.1485515176588357\n", "Energy: -9.460106684281993 eV, Transmission= 0.14875611106326406\n", "Energy: -9.450106684281993 eV, Transmission= 0.1489610729932685\n", "Energy: -9.440106684281993 eV, Transmission= 0.14916640453871505\n", "Energy: -9.430106684281993 eV, Transmission= 0.14937210677271903\n", "Energy: -9.420106684281993 eV, Transmission= 0.14957818075293278\n", "Energy: -9.410106684281994 eV, Transmission= 0.14978462752268873\n", "Energy: -9.400106684281994 eV, Transmission= 0.14999144811207912\n", "Energy: -9.390106684281994 eV, Transmission= 0.15019864353896598\n", "Energy: -9.380106684281994 eV, Transmission= 0.15040621480984132\n", "Energy: -9.370106684281994 eV, Transmission= 0.1506141629207309\n", "Energy: -9.760106684281986 eV, Transmission= 0.14279229265055376\n", "Energy: -9.750106684281986 eV, Transmission= 0.14298687779333097\n", "Energy: -9.740106684281987 eV, Transmission= 0.14318177785356206\n", "Energy: -9.730106684281987 eV, Transmission= 0.14337699643237628\n", "Energy: -9.720106684281987 eV, Transmission= 0.14357253686330457\n", "Energy: -9.710106684281987 eV, Transmission= 0.14376840224256884\n", "Energy: -9.700106684281987 eV, Transmission= 0.14396459545544357\n", "Energy: -9.690106684281988 eV, Transmission= 0.14416111919928554\n", "Energy: -9.680106684281988 eV, Transmission= 0.14435797600358222\n", "Energy: -9.670106684281988 eV, Transmission= 0.14455516824763504\n", "Energy: -9.660106684281988 eV, Transmission= 0.1447526981760194\n", "Energy: -9.650106684281988 eV, Transmission= 0.14495056791228522\n", "Energy: -9.640106684281989 eV, Transmission= 0.145148779470967\n", "Energy: -9.630106684281989 eV, Transmission= 0.14534733476833211\n", "Energy: -9.62010668428199 eV, Transmission= 0.14554623563179445\n", "Energy: -9.61010668428199 eV, Transmission= 0.14574548380841548\n", "Energy: -9.60010668428199 eV, Transmission= 0.14594508097235342\n", "Energy: -9.59010668428199 eV, Transmission= 0.1461450287316161\n", "Energy: -9.58010668428199 eV, Transmission= 0.14634532863404198\n", "Energy: -9.57010668428199 eV, Transmission= 0.14654598217268675\n", "Energy: -9.56010668428199 eV, Transmission= 0.14674699079064724\n", "Energy: -9.55010668428199 eV, Transmission= 0.14694835588543478\n", "Energy: -9.54010668428199 eV, Transmission= 0.1471500788128455\n", "Energy: -9.530106684281991 eV, Transmission= 0.1473521608905354\n", "Energy: -9.520106684281991 eV, Transmission= 0.14755460340120485\n", "Energy: -9.510106684281991 eV, Transmission= 0.14775740759548447\n", "Energy: -9.500106684281992 eV, Transmission= 0.14796057469455773\n", "Energy: -9.490106684281992 eV, Transmission= 0.14816410589254944\n", "Energy: -9.480106684281992 eV, Transmission= 0.14836800235869638\n", "Energy: -9.470106684281992 eV, Transmission= 0.14857226523932696\n", "Energy: -9.460106684281993 eV, Transmission= 0.1487768956596307\n", "Energy: -9.450106684281993 eV, Transmission= 0.14898189472534748\n", "Energy: -9.440106684281993 eV, Transmission= 0.14918726352421663\n", "Energy: -9.430106684281993 eV, Transmission= 0.14939300312741333\n", "Energy: -9.420106684281993 eV, Transmission= 0.149599114590749\n", "Energy: -9.410106684281994 eV, Transmission= 0.1498055989558857\n", "Energy: -9.400106684281994 eV, Transmission= 0.15001245725132764\n", "Energy: -9.390106684281994 eV, Transmission= 0.15021969049349695\n", "Energy: -9.380106684281994 eV, Transmission= 0.1504272996875148\n", "Energy: -9.370106684281994 eV, Transmission= 0.15063528582814406\n", "CALCULATED CURRENT Energy independent - 4.431308541025018e-06 A, Energy dependent - 4.431925362564274e-06 A\n", "SETTING VOLTAGE: 0.30000000000000004 V\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:44 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.04E-03 | RMSDP: 1.03E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47563454957631\n", "Energy difference is: -8.348E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.31E-03 | RMSDP: 8.54E-04\n", "SCF energy: -79.47622932778432\n", "Energy difference is: -5.948E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.16E-03 | RMSDP: 7.58E-04\n", "SCF energy: -79.47655722814622\n", "Energy difference is: -3.279E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.56E-03 | RMSDP: 7.50E-04\n", "SCF energy: -79.47667631857763\n", "Energy difference is: -1.191E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 91.86825566+6.24879227e-10j -142.59435066-1.10087792e-09j\n", " 63.12294968+6.47540721e-10j -11.39685468-1.71542031e-10j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.63E-03 | RMSDP: 7.55E-04\n", "SCF energy: -79.47731649030742\n", "Energy difference is: -6.402E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.44E-04 | RMSDP: 1.17E-04\n", "SCF energy: -79.47739827980654\n", "Energy difference is: -8.179E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 243.7705590724945 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:49 2025\n", "Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.987 eV | Occ = 1.000\n", "Energy = -276.958 eV | Occ = 1.000\n", "Energy = -20.914 eV | Occ = 1.000\n", "Energy = -17.181 eV | Occ = 0.999\n", "Energy = -12.304 eV | Occ = 0.999\n", "Energy = -12.304 eV | Occ = 0.999\n", "Energy = -9.999 eV | Occ = 0.982\n", "Energy = -9.752 eV | Occ = 0.949\n", "Energy = -9.752 eV | Occ = 0.949\n", "Energy = 2.633 eV | Occ = 0.008\n", "Energy = 4.341 eV | Occ = 0.014\n", "Energy = 4.490 eV | Occ = 0.002\n", "Energy = 4.490 eV | Occ = 0.002\n", "Energy = 4.921 eV | Occ = 0.004\n", "Energy = 4.921 eV | Occ = 0.004\n", "Energy = 6.031 eV | Occ = 0.006\n", "Energy = 13.477 eV | Occ = 0.002\n", "Energy = 14.297 eV | Occ = 0.001\n", "Energy = 14.297 eV | Occ = 0.001\n", "Energy = 16.085 eV | Occ = 0.004\n", "Energy = 16.085 eV | Occ = 0.004\n", "Energy = 17.671 eV | Occ = 0.005\n", "Energy = 23.593 eV | Occ = 0.002\n", "Energy = 23.593 eV | Occ = 0.002\n", "Energy = 24.015 eV | Occ = 0.001\n", "Energy = 24.457 eV | Occ = 0.001\n", "Energy = 24.457 eV | Occ = 0.001\n", "Energy = 26.482 eV | Occ = 0.005\n", "Energy = 28.862 eV | Occ = 0.011\n", "Energy = 35.550 eV | Occ = 0.000\n", "Energy = 35.551 eV | Occ = 0.000\n", "Energy = 38.773 eV | Occ = 0.027\n", "Energy = 45.570 eV | Occ = 0.000\n", "Energy = 45.570 eV | Occ = 0.000\n", "Energy = 50.531 eV | Occ = 0.000\n", "Energy = 55.560 eV | Occ = 0.000\n", "Energy = 55.605 eV | Occ = 0.000\n", "Energy = 56.560 eV | Occ = 0.000\n", "Energy = 56.561 eV | Occ = 0.000\n", "Energy = 56.711 eV | Occ = 0.000\n", "Energy = 56.711 eV | Occ = 0.000\n", "Energy = 62.274 eV | Occ = 0.000\n", "Energy = 62.274 eV | Occ = 0.000\n", "Energy = 63.243 eV | Occ = 0.002\n", "Energy = 68.186 eV | Occ = 0.000\n", "Energy = 68.186 eV | Occ = 0.000\n", "Energy = 72.925 eV | Occ = 0.000\n", "Energy = 74.249 eV | Occ = 0.000\n", "Energy = 77.241 eV | Occ = 0.000\n", "Energy = 77.241 eV | Occ = 0.000\n", "Energy = 80.443 eV | Occ = 0.000\n", "Energy = 80.443 eV | Occ = 0.000\n", "Energy = 87.457 eV | Occ = 0.000\n", "Energy = 89.926 eV | Occ = 0.000\n", "Energy = 92.561 eV | Occ = 0.001\n", "Energy = 92.561 eV | Occ = 0.000\n", "Energy = 96.864 eV | Occ = 0.001\n", "Energy = 96.865 eV | Occ = 0.000\n", "Energy = 117.433 eV | Occ = 0.003\n", "Energy = 124.336 eV | Occ = 0.004\n", "=========================\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:49 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.92E-03 | RMSDP: 1.06E-03\n", "SCF energy: -79.47513660121385\n", "Energy difference is: -6.711E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 2.79E-03 | RMSDP: 7.74E-04\n", "SCF energy: -79.475630917292\n", "Energy difference is: -4.943E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.96E-03 | RMSDP: 5.39E-04\n", "SCF energy: -79.47596126575574\n", "Energy difference is: -3.303E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.41E-03 | RMSDP: 3.72E-04\n", "SCF energy: -79.4761604456414\n", "Energy difference is: -1.992E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 131.33120299-1.12215541e-12j -268.55727801+2.48930481e-12j\n", " 179.15493094-1.85866176e-12j -40.92885593+4.91512366e-13j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.08E-03 | RMSDP: 2.75E-04\n", "SCF energy: -79.47668555922176\n", "Energy difference is: -5.251E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 8.96E-05 | RMSDP: 3.69E-05\n", "SCF energy: -79.47669450842083\n", "Energy difference is: -8.949E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 216.2583875656128 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:54 2025\n", "Predicted HOMO: -9.78 eV , Predicted LUMO 2.59 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.007 eV | Occ = 1.000\n", "Energy = -277.002 eV | Occ = 1.000\n", "Energy = -20.948 eV | Occ = 1.000\n", "Energy = -17.212 eV | Occ = 0.999\n", "Energy = -12.336 eV | Occ = 0.999\n", "Energy = -12.336 eV | Occ = 0.999\n", "Energy = -10.027 eV | Occ = 0.978\n", "Energy = -9.784 eV | Occ = 0.948\n", "Energy = -9.784 eV | Occ = 0.948\n", "Energy = 2.594 eV | Occ = 0.007\n", "Energy = 4.203 eV | Occ = 0.014\n", "Energy = 4.462 eV | Occ = 0.002\n", "Energy = 4.462 eV | Occ = 0.002\n", "Energy = 4.889 eV | Occ = 0.004\n", "Energy = 4.889 eV | Occ = 0.004\n", "Energy = 6.004 eV | Occ = 0.006\n", "Energy = 13.444 eV | Occ = 0.002\n", "Energy = 14.266 eV | Occ = 0.001\n", "Energy = 14.266 eV | Occ = 0.001\n", "Energy = 16.056 eV | Occ = 0.004\n", "Energy = 16.056 eV | Occ = 0.004\n", "Energy = 17.616 eV | Occ = 0.005\n", "Energy = 23.565 eV | Occ = 0.002\n", "Energy = 23.565 eV | Occ = 0.002\n", "Energy = 23.969 eV | Occ = 0.001\n", "Energy = 24.430 eV | Occ = 0.001\n", "Energy = 24.430 eV | Occ = 0.001\n", "Energy = 26.315 eV | Occ = 0.006\n", "Energy = 28.861 eV | Occ = 0.011\n", "Energy = 35.517 eV | Occ = 0.000\n", "Energy = 35.517 eV | Occ = 0.000\n", "Energy = 38.917 eV | Occ = 0.026\n", "Energy = 45.539 eV | Occ = 0.000\n", "Energy = 45.539 eV | Occ = 0.000\n", "Energy = 50.497 eV | Occ = 0.000\n", "Energy = 55.542 eV | Occ = 0.000\n", "Energy = 55.564 eV | Occ = 0.000\n", "Energy = 56.532 eV | Occ = 0.000\n", "Energy = 56.532 eV | Occ = 0.000\n", "Energy = 56.678 eV | Occ = 0.000\n", "Energy = 56.678 eV | Occ = 0.000\n", "Energy = 62.243 eV | Occ = 0.000\n", "Energy = 62.243 eV | Occ = 0.000\n", "Energy = 63.280 eV | Occ = 0.002\n", "Energy = 68.155 eV | Occ = 0.000\n", "Energy = 68.155 eV | Occ = 0.000\n", "Energy = 72.895 eV | Occ = 0.000\n", "Energy = 74.216 eV | Occ = 0.000\n", "Energy = 77.210 eV | Occ = 0.000\n", "Energy = 77.210 eV | Occ = 0.000\n", "Energy = 80.411 eV | Occ = 0.000\n", "Energy = 80.411 eV | Occ = 0.000\n", "Energy = 87.426 eV | Occ = 0.000\n", "Energy = 89.894 eV | Occ = 0.000\n", "Energy = 92.530 eV | Occ = 0.001\n", "Energy = 92.530 eV | Occ = 0.000\n", "Energy = 96.833 eV | Occ = 0.001\n", "Energy = 96.834 eV | Occ = 0.000\n", "Energy = 117.402 eV | Occ = 0.003\n", "Energy = 124.331 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.710106684281987 eV, Transmission= 0.14371860898669367\n", "Energy: -9.700106684281987 eV, Transmission= 0.14391472052424584\n", "Energy: -9.690106684281988 eV, Transmission= 0.14411116181503325\n", "Energy: -9.680106684281988 eV, Transmission= 0.1443079354382512\n", "Energy: -9.670106684281988 eV, Transmission= 0.14450504381774376\n", "Energy: -9.660106684281988 eV, Transmission= 0.14470248923810888\n", "Energy: -9.650106684281988 eV, Transmission= 0.14490027385890533\n", "Energy: -9.640106684281989 eV, Transmission= 0.14509839972715596\n", "Energy: -9.630106684281989 eV, Transmission= 0.14529686878845816\n", "Energy: -9.62010668428199 eV, Transmission= 0.145495682896794\n", "Energy: -9.61010668428199 eV, Transmission= 0.14569484382328318\n", "Energy: -9.60010668428199 eV, Transmission= 0.1458943532639506\n", "Energy: -9.59010668428199 eV, Transmission= 0.14609421284667282\n", "Energy: -9.58010668428199 eV, Transmission= 0.14629442413739377\n", "Energy: -9.57010668428199 eV, Transmission= 0.14649498864568272\n", "Energy: -9.56010668428199 eV, Transmission= 0.146695907829722\n", "Energy: -9.55010668428199 eV, Transmission= 0.14689718310080094\n", "Energy: -9.54010668428199 eV, Transmission= 0.14709881582735573\n", "Energy: -9.530106684281991 eV, Transmission= 0.1473008073386115\n", "Energy: -9.520106684281991 eV, Transmission= 0.14750315892789548\n", "Energy: -9.510106684281991 eV, Transmission= 0.14770587185560027\n", "Energy: -9.500106684281992 eV, Transmission= 0.14790894735188906\n", "Energy: -9.490106684281992 eV, Transmission= 0.1481123866191645\n", "Energy: -9.480106684281992 eV, Transmission= 0.14831619083427966\n", "Energy: -9.470106684281992 eV, Transmission= 0.14852036115058784\n", "Energy: -9.460106684281993 eV, Transmission= 0.14872489869978256\n", "Energy: -9.450106684281993 eV, Transmission= 0.14892980459358546\n", "Energy: -9.440106684281993 eV, Transmission= 0.14913507992529815\n", "Energy: -9.430106684281993 eV, Transmission= 0.14934072577122443\n", "Energy: -9.420106684281993 eV, Transmission= 0.14954674319192254\n", "Energy: -9.410106684281994 eV, Transmission= 0.1497531332334643\n", "Energy: -9.710106684281987 eV, Transmission= 0.1437378259425349\n", "Energy: -9.700106684281987 eV, Transmission= 0.1439339686742432\n", "Energy: -9.690106684281988 eV, Transmission= 0.1441304414709099\n", "Energy: -9.680106684281988 eV, Transmission= 0.14432724689178958\n", "Energy: -9.670106684281988 eV, Transmission= 0.1445243873428419\n", "Energy: -9.660106684281988 eV, Transmission= 0.14472186509258045\n", "Energy: -9.650106684281988 eV, Transmission= 0.14491968228608132\n", "Energy: -9.640106684281989 eV, Transmission= 0.1451178409572919\n", "Energy: -9.630106684281989 eV, Transmission= 0.14531634303999205\n", "Energy: -9.62010668428199 eV, Transmission= 0.14551519037744914\n", "Energy: -9.61010668428199 eV, Transmission= 0.14571438473106865\n", "Energy: -9.60010668428199 eV, Transmission= 0.14591392778805767\n", "Energy: -9.59010668428199 eV, Transmission= 0.14611382116825425\n", "Energy: -9.58010668428199 eV, Transmission= 0.14631406643027353\n", "Energy: -9.57010668428199 eV, Transmission= 0.1465146650769975\n", "Energy: -9.56010668428199 eV, Transmission= 0.14671561856049634\n", "Energy: -9.55010668428199 eV, Transmission= 0.1469169282864614\n", "Energy: -9.54010668428199 eV, Transmission= 0.14711859561819046\n", "Energy: -9.530106684281991 eV, Transmission= 0.1473206218802228\n", "Energy: -9.520106684281991 eV, Transmission= 0.14752300836154636\n", "Energy: -9.510106684281991 eV, Transmission= 0.1477257563185704\n", "Energy: -9.500106684281992 eV, Transmission= 0.14792886697780358\n", "Energy: -9.490106684281992 eV, Transmission= 0.14813234153826216\n", "Energy: -9.480106684281992 eV, Transmission= 0.1483361811736914\n", "Energy: -9.470106684281992 eV, Transmission= 0.14854038703456268\n", "Energy: -9.460106684281993 eV, Transmission= 0.14874496024990985\n", "Energy: -9.450106684281993 eV, Transmission= 0.14894990192899868\n", "Energy: -9.440106684281993 eV, Transmission= 0.14915521316285188\n", "Energy: -9.430106684281993 eV, Transmission= 0.14936089502564198\n", "Energy: -9.420106684281993 eV, Transmission= 0.14956694857599329\n", "Energy: -9.410106684281994 eV, Transmission= 0.1497733748581494\n", "CALCULATED CURRENT Energy independent - 3.4101103129051825e-06 A, Energy dependent - 3.4105686097952097e-06 A\n", "SETTING VOLTAGE: 0.20000000000000007 V\n", "E-field set to 25.256184992693836 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:54 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 2.49E-03 | RMSDP: 9.19E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.4781396850194\n", "Energy difference is: -7.414E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.56E-03 | RMSDP: 7.55E-04\n", "SCF energy: -79.47868008630299\n", "Energy difference is: -5.404E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.34E-03 | RMSDP: 6.65E-04\n", "SCF energy: -79.47901099129861\n", "Energy difference is: -3.309E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.76E-03 | RMSDP: 6.48E-04\n", "SCF energy: -79.47917052640618\n", "Energy difference is: -1.595E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 120.04380754-9.26574536e-10j -216.06299515+1.74170479e-09j\n", " 122.19218844-1.06170373e-09j -25.17300083+2.46573480e-10j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.91E-03 | RMSDP: 6.55E-04\n", "SCF energy: -79.47966393103418\n", "Energy difference is: -4.934E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 7.28E-04 | RMSDP: 2.00E-04\n", "SCF energy: -79.47981969742187\n", "Energy difference is: -1.558E-04\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 253.3305881023407 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:53:59 2025\n", "Predicted HOMO: -9.71 eV , Predicted LUMO 2.66 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.932 eV | Occ = 1.000\n", "Energy = -276.923 eV | Occ = 1.000\n", "Energy = -20.869 eV | Occ = 1.000\n", "Energy = -17.135 eV | Occ = 0.999\n", "Energy = -12.260 eV | Occ = 0.999\n", "Energy = -12.260 eV | Occ = 0.999\n", "Energy = -9.953 eV | Occ = 0.981\n", "Energy = -9.710 eV | Occ = 0.954\n", "Energy = -9.710 eV | Occ = 0.954\n", "Energy = 2.670 eV | Occ = 0.008\n", "Energy = 4.377 eV | Occ = 0.014\n", "Energy = 4.528 eV | Occ = 0.002\n", "Energy = 4.528 eV | Occ = 0.002\n", "Energy = 4.959 eV | Occ = 0.004\n", "Energy = 4.959 eV | Occ = 0.004\n", "Energy = 6.073 eV | Occ = 0.006\n", "Energy = 13.517 eV | Occ = 0.002\n", "Energy = 14.340 eV | Occ = 0.001\n", "Energy = 14.340 eV | Occ = 0.001\n", "Energy = 16.126 eV | Occ = 0.004\n", "Energy = 16.126 eV | Occ = 0.004\n", "Energy = 17.712 eV | Occ = 0.005\n", "Energy = 23.634 eV | Occ = 0.002\n", "Energy = 23.634 eV | Occ = 0.002\n", "Energy = 24.060 eV | Occ = 0.001\n", "Energy = 24.500 eV | Occ = 0.001\n", "Energy = 24.500 eV | Occ = 0.001\n", "Energy = 26.524 eV | Occ = 0.005\n", "Energy = 28.903 eV | Occ = 0.011\n", "Energy = 35.597 eV | Occ = 0.000\n", "Energy = 35.597 eV | Occ = 0.000\n", "Energy = 38.815 eV | Occ = 0.027\n", "Energy = 45.616 eV | Occ = 0.000\n", "Energy = 45.616 eV | Occ = 0.000\n", "Energy = 50.576 eV | Occ = 0.000\n", "Energy = 55.612 eV | Occ = 0.000\n", "Energy = 55.647 eV | Occ = 0.000\n", "Energy = 56.607 eV | Occ = 0.000\n", "Energy = 56.608 eV | Occ = 0.000\n", "Energy = 56.756 eV | Occ = 0.000\n", "Energy = 56.756 eV | Occ = 0.000\n", "Energy = 62.319 eV | Occ = 0.000\n", "Energy = 62.319 eV | Occ = 0.000\n", "Energy = 63.288 eV | Occ = 0.002\n", "Energy = 68.231 eV | Occ = 0.000\n", "Energy = 68.231 eV | Occ = 0.000\n", "Energy = 72.971 eV | Occ = 0.000\n", "Energy = 74.294 eV | Occ = 0.000\n", "Energy = 77.287 eV | Occ = 0.000\n", "Energy = 77.287 eV | Occ = 0.000\n", "Energy = 80.488 eV | Occ = 0.000\n", "Energy = 80.488 eV | Occ = 0.000\n", "Energy = 87.504 eV | Occ = 0.000\n", "Energy = 89.972 eV | Occ = 0.000\n", "Energy = 92.607 eV | Occ = 0.001\n", "Energy = 92.607 eV | Occ = 0.000\n", "Energy = 96.910 eV | Occ = 0.001\n", "Energy = 96.911 eV | Occ = 0.000\n", "Energy = 117.478 eV | Occ = 0.003\n", "Energy = 124.382 eV | Occ = 0.004\n", "=========================\n", "E-field set to 25.256184992693836 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:53:59 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.88E-03 | RMSDP: 1.05E-03\n", "SCF energy: -79.47733508295019\n", "Energy difference is: -6.406E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 2.79E-03 | RMSDP: 7.73E-04\n", "SCF energy: -79.47781418825463\n", "Energy difference is: -4.791E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.98E-03 | RMSDP: 5.50E-04\n", "SCF energy: -79.47814331714017\n", "Energy difference is: -3.291E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.43E-03 | RMSDP: 3.88E-04\n", "SCF energy: -79.47834995404979\n", "Energy difference is: -2.066E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 157.37912526-5.62797971e-13j -331.96924296+1.26028202e-12j\n", " 229.8179192 -9.41025221e-13j -54.2278015 +2.43541171e-13j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.08E-03 | RMSDP: 2.87E-04\n", "SCF energy: -79.47884885091422\n", "Energy difference is: -4.989E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.37E-04 | RMSDP: 4.92E-05\n", "SCF energy: -79.47886891153156\n", "Energy difference is: -2.006E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 226.12534499168396 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:04 2025\n", "Predicted HOMO: -9.74 eV , Predicted LUMO 2.63 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.956 eV | Occ = 1.000\n", "Energy = -276.950 eV | Occ = 1.000\n", "Energy = -20.898 eV | Occ = 1.000\n", "Energy = -17.162 eV | Occ = 0.999\n", "Energy = -12.287 eV | Occ = 0.999\n", "Energy = -12.287 eV | Occ = 0.999\n", "Energy = -9.977 eV | Occ = 0.978\n", "Energy = -9.737 eV | Occ = 0.950\n", "Energy = -9.737 eV | Occ = 0.950\n", "Energy = 2.635 eV | Occ = 0.007\n", "Energy = 4.243 eV | Occ = 0.014\n", "Energy = 4.504 eV | Occ = 0.002\n", "Energy = 4.504 eV | Occ = 0.002\n", "Energy = 4.931 eV | Occ = 0.004\n", "Energy = 4.931 eV | Occ = 0.004\n", "Energy = 6.050 eV | Occ = 0.006\n", "Energy = 13.489 eV | Occ = 0.002\n", "Energy = 14.313 eV | Occ = 0.001\n", "Energy = 14.313 eV | Occ = 0.001\n", "Energy = 16.101 eV | Occ = 0.004\n", "Energy = 16.101 eV | Occ = 0.004\n", "Energy = 17.663 eV | Occ = 0.005\n", "Energy = 23.611 eV | Occ = 0.002\n", "Energy = 23.611 eV | Occ = 0.002\n", "Energy = 24.018 eV | Occ = 0.001\n", "Energy = 24.477 eV | Occ = 0.001\n", "Energy = 24.477 eV | Occ = 0.001\n", "Energy = 26.361 eV | Occ = 0.006\n", "Energy = 28.907 eV | Occ = 0.011\n", "Energy = 35.568 eV | Occ = 0.000\n", "Energy = 35.569 eV | Occ = 0.000\n", "Energy = 38.964 eV | Occ = 0.026\n", "Energy = 45.589 eV | Occ = 0.000\n", "Energy = 45.589 eV | Occ = 0.000\n", "Energy = 50.547 eV | Occ = 0.000\n", "Energy = 55.592 eV | Occ = 0.000\n", "Energy = 55.614 eV | Occ = 0.000\n", "Energy = 56.582 eV | Occ = 0.000\n", "Energy = 56.583 eV | Occ = 0.000\n", "Energy = 56.729 eV | Occ = 0.000\n", "Energy = 56.729 eV | Occ = 0.000\n", "Energy = 62.292 eV | Occ = 0.000\n", "Energy = 62.292 eV | Occ = 0.000\n", "Energy = 63.329 eV | Occ = 0.002\n", "Energy = 68.205 eV | Occ = 0.000\n", "Energy = 68.205 eV | Occ = 0.000\n", "Energy = 72.944 eV | Occ = 0.000\n", "Energy = 74.267 eV | Occ = 0.000\n", "Energy = 77.260 eV | Occ = 0.000\n", "Energy = 77.260 eV | Occ = 0.000\n", "Energy = 80.461 eV | Occ = 0.000\n", "Energy = 80.461 eV | Occ = 0.000\n", "Energy = 87.476 eV | Occ = 0.000\n", "Energy = 89.944 eV | Occ = 0.000\n", "Energy = 92.581 eV | Occ = 0.001\n", "Energy = 92.581 eV | Occ = 0.000\n", "Energy = 96.884 eV | Occ = 0.001\n", "Energy = 96.884 eV | Occ = 0.000\n", "Energy = 117.453 eV | Occ = 0.003\n", "Energy = 124.382 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.660106684281986 eV, Transmission= 0.14467441000826778\n", "Energy: -9.650106684281987 eV, Transmission= 0.14487214666086357\n", "Energy: -9.640106684281987 eV, Transmission= 0.14507022424765406\n", "Energy: -9.630106684281987 eV, Transmission= 0.14526864473031\n", "Energy: -9.620106684281987 eV, Transmission= 0.1454674099773415\n", "Energy: -9.610106684281988 eV, Transmission= 0.14566652177302336\n", "Energy: -9.600106684281988 eV, Transmission= 0.14586598182530405\n", "Energy: -9.590106684281988 eV, Transmission= 0.14606579177288093\n", "Energy: -9.580106684281988 eV, Transmission= 0.14626595319155256\n", "Energy: -9.570106684281988 eV, Transmission= 0.1464664675998518\n", "Energy: -9.560106684281989 eV, Transmission= 0.14666733646413382\n", "Energy: -9.550106684281989 eV, Transmission= 0.14686856120314964\n", "Energy: -9.540106684281989 eV, Transmission= 0.14707014319217568\n", "Energy: -9.53010668428199 eV, Transmission= 0.14727208376668358\n", "Energy: -9.52010668428199 eV, Transmission= 0.14747438422571532\n", "Energy: -9.51010668428199 eV, Transmission= 0.14767704583492292\n", "Energy: -9.50010668428199 eV, Transmission= 0.14788006982929036\n", "Energy: -9.49010668428199 eV, Transmission= 0.14808345741565185\n", "Energy: -9.48010668428199 eV, Transmission= 0.1482872097749554\n", "Energy: -9.47010668428199 eV, Transmission= 0.1484913280643053\n", "Energy: -9.660106684281986 eV, Transmission= 0.14469110283801292\n", "Energy: -9.650106684281987 eV, Transmission= 0.14488886779724988\n", "Energy: -9.640106684281987 eV, Transmission= 0.1450869738785767\n", "Energy: -9.630106684281987 eV, Transmission= 0.14528542303426126\n", "Energy: -9.620106684281987 eV, Transmission= 0.14548421712428958\n", "Energy: -9.610106684281988 eV, Transmission= 0.14568335792520073\n", "Energy: -9.600106684281988 eV, Transmission= 0.14588284713791655\n", "Energy: -9.590106684281988 eV, Transmission= 0.1460826863947789\n", "Energy: -9.580106684281988 eV, Transmission= 0.14628287726573672\n", "Energy: -9.570106684281988 eV, Transmission= 0.14648342126402633\n", "Energy: -9.560106684281989 eV, Transmission= 0.14668431985114694\n", "Energy: -9.550106684281989 eV, Transmission= 0.14688557444142472\n", "Energy: -9.540106684281989 eV, Transmission= 0.14708718640605198\n", "Energy: -9.53010668428199 eV, Transmission= 0.14728915707677712\n", "Energy: -9.52010668428199 eV, Transmission= 0.14749148774922294\n", "Energy: -9.51010668428199 eV, Transmission= 0.1476941796858895\n", "Energy: -9.50010668428199 eV, Transmission= 0.14789723411887423\n", "Energy: -9.49010668428199 eV, Transmission= 0.14810065225234476\n", "Energy: -9.48010668428199 eV, Transmission= 0.14830443526476034\n", "Energy: -9.47010668428199 eV, Transmission= 0.14850858431098182\n", "CALCULATED CURRENT Energy independent - 2.1577190599938033e-06 A, Energy dependent - 2.1579688862898508e-06 A\n", "SETTING VOLTAGE: 0.10000000000000009 V\n", "E-field set to 12.628092496346923 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:04 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 2.60E-03 | RMSDP: 8.11E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48043716229971\n", "Energy difference is: -6.175E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.52E-03 | RMSDP: 6.93E-04\n", "SCF energy: -79.4808937250478\n", "Energy difference is: -4.566E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.17E-03 | RMSDP: 6.38E-04\n", "SCF energy: -79.48119740172977\n", "Energy difference is: -3.037E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.55E-03 | RMSDP: 6.29E-04\n", "SCF energy: -79.4813768300534\n", "Energy difference is: -1.794E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 187.69437112+4.68018902e-09j -380.60487492-1.01654950e-08j\n", " 250.85980228+7.40320670e-09j -56.94929848-1.91790077e-09j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.73E-03 | RMSDP: 6.36E-04\n", "SCF energy: -79.48199181375193\n", "Energy difference is: -6.150E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.72E-04 | RMSDP: 1.32E-04\n", "SCF energy: -79.48208448255905\n", "Energy difference is: -9.267E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 263.26077008247375 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:09 2025\n", "Predicted HOMO: -9.67 eV , Predicted LUMO 2.69 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.886 eV | Occ = 1.000\n", "Energy = -276.872 eV | Occ = 1.000\n", "Energy = -20.823 eV | Occ = 1.000\n", "Energy = -17.088 eV | Occ = 0.999\n", "Energy = -12.214 eV | Occ = 0.999\n", "Energy = -12.214 eV | Occ = 0.999\n", "Energy = -9.905 eV | Occ = 0.980\n", "Energy = -9.667 eV | Occ = 0.954\n", "Energy = -9.667 eV | Occ = 0.954\n", "Energy = 2.708 eV | Occ = 0.008\n", "Energy = 4.414 eV | Occ = 0.014\n", "Energy = 4.567 eV | Occ = 0.002\n", "Energy = 4.567 eV | Occ = 0.002\n", "Energy = 4.998 eV | Occ = 0.004\n", "Energy = 4.998 eV | Occ = 0.004\n", "Energy = 6.116 eV | Occ = 0.006\n", "Energy = 13.558 eV | Occ = 0.002\n", "Energy = 14.384 eV | Occ = 0.001\n", "Energy = 14.384 eV | Occ = 0.001\n", "Energy = 16.169 eV | Occ = 0.004\n", "Energy = 16.169 eV | Occ = 0.004\n", "Energy = 17.755 eV | Occ = 0.005\n", "Energy = 23.676 eV | Occ = 0.002\n", "Energy = 23.676 eV | Occ = 0.002\n", "Energy = 24.106 eV | Occ = 0.001\n", "Energy = 24.544 eV | Occ = 0.001\n", "Energy = 24.544 eV | Occ = 0.001\n", "Energy = 26.568 eV | Occ = 0.005\n", "Energy = 28.944 eV | Occ = 0.011\n", "Energy = 35.644 eV | Occ = 0.000\n", "Energy = 35.644 eV | Occ = 0.000\n", "Energy = 38.859 eV | Occ = 0.027\n", "Energy = 45.663 eV | Occ = 0.000\n", "Energy = 45.663 eV | Occ = 0.000\n", "Energy = 50.622 eV | Occ = 0.000\n", "Energy = 55.662 eV | Occ = 0.000\n", "Energy = 55.690 eV | Occ = 0.000\n", "Energy = 56.654 eV | Occ = 0.000\n", "Energy = 56.655 eV | Occ = 0.000\n", "Energy = 56.803 eV | Occ = 0.000\n", "Energy = 56.803 eV | Occ = 0.000\n", "Energy = 62.366 eV | Occ = 0.000\n", "Energy = 62.366 eV | Occ = 0.000\n", "Energy = 63.333 eV | Occ = 0.002\n", "Energy = 68.278 eV | Occ = 0.000\n", "Energy = 68.278 eV | Occ = 0.000\n", "Energy = 73.017 eV | Occ = 0.000\n", "Energy = 74.341 eV | Occ = 0.000\n", "Energy = 77.334 eV | Occ = 0.000\n", "Energy = 77.334 eV | Occ = 0.000\n", "Energy = 80.535 eV | Occ = 0.000\n", "Energy = 80.535 eV | Occ = 0.000\n", "Energy = 87.551 eV | Occ = 0.000\n", "Energy = 90.019 eV | Occ = 0.000\n", "Energy = 92.654 eV | Occ = 0.001\n", "Energy = 92.654 eV | Occ = 0.000\n", "Energy = 96.958 eV | Occ = 0.001\n", "Energy = 96.958 eV | Occ = 0.000\n", "Energy = 117.524 eV | Occ = 0.003\n", "Energy = 124.428 eV | Occ = 0.004\n", "=========================\n", "E-field set to 12.628092496346923 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:09 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.84E-03 | RMSDP: 1.02E-03\n", "SCF energy: -79.47948439808026\n", "Energy difference is: -6.155E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 2.79E-03 | RMSDP: 7.64E-04\n", "SCF energy: -79.47995015979603\n", "Energy difference is: -4.658E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.99E-03 | RMSDP: 5.51E-04\n", "SCF energy: -79.48027656448365\n", "Energy difference is: -3.264E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.44E-03 | RMSDP: 3.93E-04\n", "SCF energy: -79.48048772108999\n", "Energy difference is: -2.112E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 173.02054748+2.35573706e-13j -371.94752263-5.71105863e-13j\n", " 263.19153716+4.70804507e-13j -63.26456201-1.35272350e-13j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.08E-03 | RMSDP: 2.91E-04\n", "SCF energy: -79.48101620152366\n", "Energy difference is: -5.285E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 1.49E-04 | RMSDP: 5.24E-05\n", "SCF energy: -79.4810398130389\n", "Energy difference is: -2.361E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 235.74583911895752 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:13 2025\n", "Predicted HOMO: -9.69 eV , Predicted LUMO 2.68 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.903 eV | Occ = 1.000\n", "Energy = -276.898 eV | Occ = 1.000\n", "Energy = -20.847 eV | Occ = 1.000\n", "Energy = -17.111 eV | Occ = 0.999\n", "Energy = -12.237 eV | Occ = 0.999\n", "Energy = -12.237 eV | Occ = 0.999\n", "Energy = -9.927 eV | Occ = 0.978\n", "Energy = -9.690 eV | Occ = 0.952\n", "Energy = -9.690 eV | Occ = 0.952\n", "Energy = 2.675 eV | Occ = 0.008\n", "Energy = 4.283 eV | Occ = 0.014\n", "Energy = 4.546 eV | Occ = 0.002\n", "Energy = 4.546 eV | Occ = 0.002\n", "Energy = 4.973 eV | Occ = 0.004\n", "Energy = 4.973 eV | Occ = 0.004\n", "Energy = 6.097 eV | Occ = 0.006\n", "Energy = 13.535 eV | Occ = 0.002\n", "Energy = 14.360 eV | Occ = 0.001\n", "Energy = 14.360 eV | Occ = 0.001\n", "Energy = 16.147 eV | Occ = 0.004\n", "Energy = 16.147 eV | Occ = 0.004\n", "Energy = 17.710 eV | Occ = 0.005\n", "Energy = 23.657 eV | Occ = 0.002\n", "Energy = 23.657 eV | Occ = 0.002\n", "Energy = 24.067 eV | Occ = 0.001\n", "Energy = 24.524 eV | Occ = 0.001\n", "Energy = 24.524 eV | Occ = 0.001\n", "Energy = 26.408 eV | Occ = 0.006\n", "Energy = 28.952 eV | Occ = 0.011\n", "Energy = 35.620 eV | Occ = 0.000\n", "Energy = 35.620 eV | Occ = 0.000\n", "Energy = 39.011 eV | Occ = 0.026\n", "Energy = 45.640 eV | Occ = 0.000\n", "Energy = 45.640 eV | Occ = 0.000\n", "Energy = 50.598 eV | Occ = 0.000\n", "Energy = 55.642 eV | Occ = 0.000\n", "Energy = 55.664 eV | Occ = 0.000\n", "Energy = 56.632 eV | Occ = 0.000\n", "Energy = 56.633 eV | Occ = 0.000\n", "Energy = 56.779 eV | Occ = 0.000\n", "Energy = 56.779 eV | Occ = 0.000\n", "Energy = 62.342 eV | Occ = 0.000\n", "Energy = 62.342 eV | Occ = 0.000\n", "Energy = 63.379 eV | Occ = 0.002\n", "Energy = 68.255 eV | Occ = 0.000\n", "Energy = 68.255 eV | Occ = 0.000\n", "Energy = 72.994 eV | Occ = 0.000\n", "Energy = 74.317 eV | Occ = 0.000\n", "Energy = 77.310 eV | Occ = 0.000\n", "Energy = 77.310 eV | Occ = 0.000\n", "Energy = 80.511 eV | Occ = 0.000\n", "Energy = 80.511 eV | Occ = 0.000\n", "Energy = 87.527 eV | Occ = 0.000\n", "Energy = 89.994 eV | Occ = 0.000\n", "Energy = 92.631 eV | Occ = 0.001\n", "Energy = 92.631 eV | Occ = 0.000\n", "Energy = 96.935 eV | Occ = 0.001\n", "Energy = 96.935 eV | Occ = 0.000\n", "Energy = 117.504 eV | Occ = 0.003\n", "Energy = 124.433 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.610106684281988 eV, Transmission= 0.1456379272072361\n", "Energy: -9.600106684281988 eV, Transmission= 0.14583733752657838\n", "Energy: -9.590106684281988 eV, Transmission= 0.14603709748456403\n", "Energy: -9.580106684281988 eV, Transmission= 0.1462372086675219\n", "Energy: -9.570106684281988 eV, Transmission= 0.14643767260361992\n", "Energy: -9.560106684281989 eV, Transmission= 0.14663849076796764\n", "Energy: -9.550106684281989 eV, Transmission= 0.14683966458732287\n", "Energy: -9.540106684281989 eV, Transmission= 0.14704119544426192\n", "Energy: -9.53010668428199 eV, Transmission= 0.14724308468094643\n", "Energy: -9.52010668428199 eV, Transmission= 0.14744533360255743\n", "Energy: -9.51010668428199 eV, Transmission= 0.14764794348036692\n", "Energy: -9.610106684281988 eV, Transmission= 0.14565246361567666\n", "Energy: -9.600106684281988 eV, Transmission= 0.14585189927414946\n", "Energy: -9.590106684281988 eV, Transmission= 0.14605168469520674\n", "Energy: -9.580106684281988 eV, Transmission= 0.14625182146041946\n", "Energy: -9.570106684281988 eV, Transmission= 0.14645231109360723\n", "Energy: -9.560106684281989 eV, Transmission= 0.14665315506591498\n", "Energy: -9.550106684281989 eV, Transmission= 0.14685435480047662\n", "Energy: -9.540106684281989 eV, Transmission= 0.14705591167655332\n", "Energy: -9.53010668428199 eV, Transmission= 0.14725782703327575\n", "Energy: -9.52010668428199 eV, Transmission= 0.1474601021730314\n", "Energy: -9.51010668428199 eV, Transmission= 0.14766273836453717\n", "CALCULATED CURRENT Energy independent - 1.136166736045419e-06 A, Energy dependent - 1.136280358569948e-06 A\n", "SETTING VOLTAGE: 1.1102230246251565e-16 V\n", "E-field set to 1.4019999046540512e-14 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:13 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.42E-03 | RMSDP: 5.72E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48243072071989\n", "Energy difference is: -3.462E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.91E-03 | RMSDP: 5.03E-04\n", "SCF energy: -79.48266494765868\n", "Energy difference is: -2.342E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.22E-03 | RMSDP: 4.77E-04\n", "SCF energy: -79.48281334866832\n", "Energy difference is: -1.484E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.38E-03 | RMSDP: 4.70E-04\n", "SCF energy: -79.48290292767592\n", "Energy difference is: -8.958E-05\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 155.0239587 -1.32563651e-10j -293.86714834+7.53707112e-11j\n", " 170.39148598+1.58171919e-10j -30.54829634-1.00978980e-10j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.44E-03 | RMSDP: 4.68E-04\n", "SCF energy: -79.48310351717195\n", "Energy difference is: -2.006E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.02E-04 | RMSDP: 1.08E-04\n", "SCF energy: -79.48317633072962\n", "Energy difference is: -7.281E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 272.7164943218231 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:18 2025\n", "Predicted HOMO: -9.65 eV , Predicted LUMO 2.71 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.861 eV | Occ = 1.000\n", "Energy = -276.841 eV | Occ = 1.000\n", "Energy = -20.798 eV | Occ = 1.000\n", "Energy = -17.064 eV | Occ = 0.999\n", "Energy = -12.191 eV | Occ = 0.999\n", "Energy = -12.191 eV | Occ = 0.999\n", "Energy = -9.880 eV | Occ = 0.979\n", "Energy = -9.645 eV | Occ = 0.955\n", "Energy = -9.645 eV | Occ = 0.955\n", "Energy = 2.727 eV | Occ = 0.008\n", "Energy = 4.432 eV | Occ = 0.014\n", "Energy = 4.586 eV | Occ = 0.002\n", "Energy = 4.586 eV | Occ = 0.002\n", "Energy = 5.017 eV | Occ = 0.004\n", "Energy = 5.017 eV | Occ = 0.004\n", "Energy = 6.138 eV | Occ = 0.006\n", "Energy = 13.579 eV | Occ = 0.002\n", "Energy = 14.406 eV | Occ = 0.001\n", "Energy = 14.406 eV | Occ = 0.001\n", "Energy = 16.190 eV | Occ = 0.004\n", "Energy = 16.190 eV | Occ = 0.004\n", "Energy = 17.777 eV | Occ = 0.005\n", "Energy = 23.698 eV | Occ = 0.002\n", "Energy = 23.698 eV | Occ = 0.002\n", "Energy = 24.129 eV | Occ = 0.001\n", "Energy = 24.566 eV | Occ = 0.001\n", "Energy = 24.566 eV | Occ = 0.001\n", "Energy = 26.590 eV | Occ = 0.005\n", "Energy = 28.965 eV | Occ = 0.011\n", "Energy = 35.668 eV | Occ = 0.000\n", "Energy = 35.668 eV | Occ = 0.000\n", "Energy = 38.880 eV | Occ = 0.027\n", "Energy = 45.687 eV | Occ = 0.000\n", "Energy = 45.687 eV | Occ = 0.000\n", "Energy = 50.646 eV | Occ = 0.000\n", "Energy = 55.688 eV | Occ = 0.000\n", "Energy = 55.711 eV | Occ = 0.000\n", "Energy = 56.679 eV | Occ = 0.000\n", "Energy = 56.679 eV | Occ = 0.000\n", "Energy = 56.826 eV | Occ = 0.000\n", "Energy = 56.827 eV | Occ = 0.000\n", "Energy = 62.389 eV | Occ = 0.000\n", "Energy = 62.389 eV | Occ = 0.000\n", "Energy = 63.357 eV | Occ = 0.002\n", "Energy = 68.302 eV | Occ = 0.000\n", "Energy = 68.302 eV | Occ = 0.000\n", "Energy = 73.040 eV | Occ = 0.000\n", "Energy = 74.365 eV | Occ = 0.000\n", "Energy = 77.357 eV | Occ = 0.000\n", "Energy = 77.358 eV | Occ = 0.000\n", "Energy = 80.558 eV | Occ = 0.000\n", "Energy = 80.559 eV | Occ = 0.000\n", "Energy = 87.575 eV | Occ = 0.000\n", "Energy = 90.043 eV | Occ = 0.000\n", "Energy = 92.679 eV | Occ = 0.001\n", "Energy = 92.679 eV | Occ = 0.000\n", "Energy = 96.982 eV | Occ = 0.001\n", "Energy = 96.982 eV | Occ = 0.000\n", "Energy = 117.549 eV | Occ = 0.003\n", "Energy = 124.453 eV | Occ = 0.004\n", "=========================\n", "E-field set to 1.4019999046540512e-14 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:18 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.84E-03 | RMSDP: 9.93E-04\n", "SCF energy: -79.48161227950081\n", "Energy difference is: -5.725E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.85E-03 | RMSDP: 7.54E-04\n", "SCF energy: -79.48205190415615\n", "Energy difference is: -4.396E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.09E-03 | RMSDP: 5.60E-04\n", "SCF energy: -79.48237207971036\n", "Energy difference is: -3.202E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.54E-03 | RMSDP: 4.14E-04\n", "SCF energy: -79.48259270516733\n", "Energy difference is: -2.206E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 227.43657776+0.j -518.64059899+0.j 392.72063257+0.j -100.51661134+0.j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.16E-03 | RMSDP: 3.12E-04\n", "SCF energy: -79.48317695262496\n", "Energy difference is: -5.842E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.46E-04 | RMSDP: 5.42E-05\n", "SCF energy: -79.4832035202312\n", "Energy difference is: -2.657E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 245.1032476425171 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:23 2025\n", "Predicted HOMO: -9.64 eV , Predicted LUMO 2.72 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.850 eV | Occ = 1.000\n", "Energy = -276.845 eV | Occ = 1.000\n", "Energy = -20.795 eV | Occ = 1.000\n", "Energy = -17.061 eV | Occ = 0.999\n", "Energy = -12.188 eV | Occ = 0.999\n", "Energy = -12.188 eV | Occ = 0.999\n", "Energy = -9.876 eV | Occ = 0.978\n", "Energy = -9.642 eV | Occ = 0.953\n", "Energy = -9.642 eV | Occ = 0.953\n", "Energy = 2.716 eV | Occ = 0.008\n", "Energy = 4.323 eV | Occ = 0.014\n", "Energy = 4.588 eV | Occ = 0.002\n", "Energy = 4.588 eV | Occ = 0.002\n", "Energy = 5.015 eV | Occ = 0.004\n", "Energy = 5.015 eV | Occ = 0.004\n", "Energy = 6.144 eV | Occ = 0.006\n", "Energy = 13.580 eV | Occ = 0.002\n", "Energy = 14.408 eV | Occ = 0.001\n", "Energy = 14.408 eV | Occ = 0.001\n", "Energy = 16.193 eV | Occ = 0.004\n", "Energy = 16.193 eV | Occ = 0.004\n", "Energy = 17.757 eV | Occ = 0.005\n", "Energy = 23.703 eV | Occ = 0.002\n", "Energy = 23.703 eV | Occ = 0.002\n", "Energy = 24.116 eV | Occ = 0.001\n", "Energy = 24.571 eV | Occ = 0.001\n", "Energy = 24.572 eV | Occ = 0.001\n", "Energy = 26.454 eV | Occ = 0.006\n", "Energy = 28.998 eV | Occ = 0.011\n", "Energy = 35.672 eV | Occ = 0.000\n", "Energy = 35.672 eV | Occ = 0.000\n", "Energy = 39.057 eV | Occ = 0.026\n", "Energy = 45.691 eV | Occ = 0.000\n", "Energy = 45.691 eV | Occ = 0.000\n", "Energy = 50.649 eV | Occ = 0.000\n", "Energy = 55.692 eV | Occ = 0.000\n", "Energy = 55.714 eV | Occ = 0.000\n", "Energy = 56.683 eV | Occ = 0.000\n", "Energy = 56.683 eV | Occ = 0.000\n", "Energy = 56.830 eV | Occ = 0.000\n", "Energy = 56.830 eV | Occ = 0.000\n", "Energy = 62.392 eV | Occ = 0.000\n", "Energy = 62.392 eV | Occ = 0.000\n", "Energy = 63.428 eV | Occ = 0.002\n", "Energy = 68.305 eV | Occ = 0.000\n", "Energy = 68.305 eV | Occ = 0.000\n", "Energy = 73.044 eV | Occ = 0.000\n", "Energy = 74.368 eV | Occ = 0.000\n", "Energy = 77.361 eV | Occ = 0.000\n", "Energy = 77.361 eV | Occ = 0.000\n", "Energy = 80.562 eV | Occ = 0.000\n", "Energy = 80.562 eV | Occ = 0.000\n", "Energy = 87.577 eV | Occ = 0.000\n", "Energy = 90.045 eV | Occ = 0.000\n", "Energy = 92.682 eV | Occ = 0.001\n", "Energy = 92.682 eV | Occ = 0.000\n", "Energy = 96.986 eV | Occ = 0.001\n", "Energy = 96.986 eV | Occ = 0.000\n", "Energy = 117.555 eV | Occ = 0.003\n", "Energy = 124.484 eV | Occ = 0.004\n", "=========================\n", "CALCULATED CURRENT Energy independent - 0.0 A, Energy dependent - 0.0 A\n", "SETTING VOLTAGE: -0.09999999999999987 V\n", "E-field set to 12.628092496346895 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:23 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.31E-03 | RMSDP: 8.30E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48252761634828\n", "Energy difference is: 6.487E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.99E-03 | RMSDP: 4.54E-04\n", "SCF energy: -79.48245243235769\n", "Energy difference is: 7.518E-05\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.04E-03 | RMSDP: 4.48E-04\n", "SCF energy: -79.48241898985228\n", "Energy difference is: 3.344E-05\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.02E-03 | RMSDP: 4.41E-04\n", "SCF energy: -79.48240052208733\n", "Energy difference is: 1.847E-05\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 338.3498164 -1.76686514e-07j -711.62879205+4.11474110e-07j\n", " 460.71967305-2.93925452e-07j -86.44069739+5.91378556e-08j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.98E-03 | RMSDP: 4.33E-04\n", "SCF energy: -79.48218448822017\n", "Energy difference is: 2.160E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.93E-04 | RMSDP: 1.44E-04\n", "SCF energy: -79.48207587716234\n", "Energy difference is: 1.086E-04\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 282.1771421432495 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:27 2025\n", "Predicted HOMO: -9.66 eV , Predicted LUMO 2.70 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.863 eV | Occ = 1.000\n", "Energy = -276.847 eV | Occ = 1.000\n", "Energy = -20.810 eV | Occ = 1.000\n", "Energy = -17.078 eV | Occ = 0.999\n", "Energy = -12.204 eV | Occ = 0.999\n", "Energy = -12.204 eV | Occ = 0.999\n", "Energy = -9.892 eV | Occ = 0.979\n", "Energy = -9.658 eV | Occ = 0.948\n", "Energy = -9.658 eV | Occ = 0.948\n", "Energy = 2.714 eV | Occ = 0.008\n", "Energy = 4.420 eV | Occ = 0.014\n", "Energy = 4.573 eV | Occ = 0.002\n", "Energy = 4.573 eV | Occ = 0.002\n", "Energy = 5.004 eV | Occ = 0.004\n", "Energy = 5.004 eV | Occ = 0.004\n", "Energy = 6.125 eV | Occ = 0.006\n", "Energy = 13.566 eV | Occ = 0.002\n", "Energy = 14.392 eV | Occ = 0.001\n", "Energy = 14.392 eV | Occ = 0.001\n", "Energy = 16.177 eV | Occ = 0.004\n", "Energy = 16.177 eV | Occ = 0.004\n", "Energy = 17.767 eV | Occ = 0.005\n", "Energy = 23.685 eV | Occ = 0.002\n", "Energy = 23.685 eV | Occ = 0.002\n", "Energy = 24.113 eV | Occ = 0.001\n", "Energy = 24.552 eV | Occ = 0.001\n", "Energy = 24.552 eV | Occ = 0.001\n", "Energy = 26.575 eV | Occ = 0.005\n", "Energy = 28.953 eV | Occ = 0.011\n", "Energy = 35.655 eV | Occ = 0.000\n", "Energy = 35.655 eV | Occ = 0.000\n", "Energy = 38.866 eV | Occ = 0.027\n", "Energy = 45.673 eV | Occ = 0.000\n", "Energy = 45.673 eV | Occ = 0.000\n", "Energy = 50.634 eV | Occ = 0.000\n", "Energy = 55.666 eV | Occ = 0.000\n", "Energy = 55.699 eV | Occ = 0.000\n", "Energy = 56.663 eV | Occ = 0.000\n", "Energy = 56.663 eV | Occ = 0.000\n", "Energy = 56.812 eV | Occ = 0.000\n", "Energy = 56.813 eV | Occ = 0.000\n", "Energy = 62.373 eV | Occ = 0.000\n", "Energy = 62.373 eV | Occ = 0.000\n", "Energy = 63.343 eV | Occ = 0.002\n", "Energy = 68.287 eV | Occ = 0.000\n", "Energy = 68.287 eV | Occ = 0.000\n", "Energy = 73.024 eV | Occ = 0.000\n", "Energy = 74.350 eV | Occ = 0.000\n", "Energy = 77.342 eV | Occ = 0.000\n", "Energy = 77.342 eV | Occ = 0.000\n", "Energy = 80.544 eV | Occ = 0.000\n", "Energy = 80.544 eV | Occ = 0.000\n", "Energy = 87.560 eV | Occ = 0.000\n", "Energy = 90.028 eV | Occ = 0.000\n", "Energy = 92.664 eV | Occ = 0.001\n", "Energy = 92.664 eV | Occ = 0.000\n", "Energy = 96.968 eV | Occ = 0.001\n", "Energy = 96.968 eV | Occ = 0.000\n", "Energy = 117.539 eV | Occ = 0.003\n", "Energy = 124.443 eV | Occ = 0.004\n", "=========================\n", "E-field set to 12.628092496346895 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:27 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.83E-03 | RMSDP: 9.60E-04\n", "SCF energy: -79.48373307039591\n", "Energy difference is: -5.296E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.90E-03 | RMSDP: 7.67E-04\n", "SCF energy: -79.48417992884599\n", "Energy difference is: -4.469E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.13E-03 | RMSDP: 5.68E-04\n", "SCF energy: -79.48450344508517\n", "Energy difference is: -3.235E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.57E-03 | RMSDP: 4.17E-04\n", "SCF energy: -79.48472297747087\n", "Energy difference is: -2.195E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 140.71648878-2.43182133e-11j -352.80796933+6.12568377e-11j\n", " 299.90010727-5.17357130e-11j -86.80862672+1.47970886e-11j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.19E-03 | RMSDP: 3.12E-04\n", "SCF energy: -79.48524379788607\n", "Energy difference is: -5.208E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.85E-04 | RMSDP: 1.22E-04\n", "SCF energy: -79.48519774579738\n", "Energy difference is: 4.605E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 254.7229709625244 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:32 2025\n", "Predicted HOMO: -9.59 eV , Predicted LUMO 2.76 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.784 eV | Occ = 1.000\n", "Energy = -276.778 eV | Occ = 1.000\n", "Energy = -20.738 eV | Occ = 1.000\n", "Energy = -17.006 eV | Occ = 0.999\n", "Energy = -12.134 eV | Occ = 0.999\n", "Energy = -12.134 eV | Occ = 0.999\n", "Energy = -9.820 eV | Occ = 0.978\n", "Energy = -9.591 eV | Occ = 0.952\n", "Energy = -9.591 eV | Occ = 0.952\n", "Energy = 2.757 eV | Occ = 0.008\n", "Energy = 4.365 eV | Occ = 0.014\n", "Energy = 4.631 eV | Occ = 0.002\n", "Energy = 4.631 eV | Occ = 0.002\n", "Energy = 5.058 eV | Occ = 0.004\n", "Energy = 5.058 eV | Occ = 0.004\n", "Energy = 6.194 eV | Occ = 0.006\n", "Energy = 13.628 eV | Occ = 0.002\n", "Energy = 14.457 eV | Occ = 0.001\n", "Energy = 14.457 eV | Occ = 0.001\n", "Energy = 16.242 eV | Occ = 0.004\n", "Energy = 16.242 eV | Occ = 0.004\n", "Energy = 17.810 eV | Occ = 0.005\n", "Energy = 23.752 eV | Occ = 0.002\n", "Energy = 23.752 eV | Occ = 0.002\n", "Energy = 24.166 eV | Occ = 0.001\n", "Energy = 24.621 eV | Occ = 0.001\n", "Energy = 24.621 eV | Occ = 0.001\n", "Energy = 26.503 eV | Occ = 0.006\n", "Energy = 29.046 eV | Occ = 0.011\n", "Energy = 35.728 eV | Occ = 0.000\n", "Energy = 35.728 eV | Occ = 0.000\n", "Energy = 39.106 eV | Occ = 0.026\n", "Energy = 45.745 eV | Occ = 0.000\n", "Energy = 45.745 eV | Occ = 0.000\n", "Energy = 50.706 eV | Occ = 0.000\n", "Energy = 55.743 eV | Occ = 0.000\n", "Energy = 55.765 eV | Occ = 0.000\n", "Energy = 56.736 eV | Occ = 0.000\n", "Energy = 56.737 eV | Occ = 0.000\n", "Energy = 56.884 eV | Occ = 0.000\n", "Energy = 56.884 eV | Occ = 0.000\n", "Energy = 62.444 eV | Occ = 0.000\n", "Energy = 62.444 eV | Occ = 0.000\n", "Energy = 63.482 eV | Occ = 0.002\n", "Energy = 68.358 eV | Occ = 0.000\n", "Energy = 68.358 eV | Occ = 0.000\n", "Energy = 73.095 eV | Occ = 0.000\n", "Energy = 74.422 eV | Occ = 0.000\n", "Energy = 77.414 eV | Occ = 0.000\n", "Energy = 77.414 eV | Occ = 0.000\n", "Energy = 80.616 eV | Occ = 0.000\n", "Energy = 80.616 eV | Occ = 0.000\n", "Energy = 87.631 eV | Occ = 0.000\n", "Energy = 90.099 eV | Occ = 0.000\n", "Energy = 92.737 eV | Occ = 0.001\n", "Energy = 92.737 eV | Occ = 0.000\n", "Energy = 97.040 eV | Occ = 0.001\n", "Energy = 97.041 eV | Occ = 0.000\n", "Energy = 117.614 eV | Occ = 0.003\n", "Energy = 124.543 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.510106684281986 eV, Transmission= 0.14764378150389368\n", "Energy: -9.520106684281986 eV, Transmission= 0.14744117829477116\n", "Energy: -9.530106684281986 eV, Transmission= 0.14723893598554047\n", "Energy: -9.540106684281985 eV, Transmission= 0.14703705330204944\n", "Energy: -9.550106684281985 eV, Transmission= 0.14683552893597396\n", "Energy: -9.560106684281985 eV, Transmission= 0.14663436154173617\n", "Energy: -9.570106684281985 eV, Transmission= 0.1464335497330175\n", "Energy: -9.580106684281985 eV, Transmission= 0.14623309207898938\n", "Energy: -9.590106684281984 eV, Transmission= 0.14603298710005366\n", "Energy: -9.600106684281984 eV, Transmission= 0.14583323326318698\n", "Energy: -9.610106684281984 eV, Transmission= 0.14563382897666233\n", "Energy: -9.510106684281986 eV, Transmission= 0.14760062692085715\n", "Energy: -9.520106684281986 eV, Transmission= 0.14739810022486333\n", "Energy: -9.530106684281986 eV, Transmission= 0.14719593413503806\n", "Energy: -9.540106684281985 eV, Transmission= 0.14699412736843445\n", "Energy: -9.550106684281985 eV, Transmission= 0.1467926786072161\n", "Energy: -9.560106684281985 eV, Transmission= 0.14659158649535253\n", "Energy: -9.570106684281985 eV, Transmission= 0.14639084963515875\n", "Energy: -9.580106684281985 eV, Transmission= 0.14619046658333146\n", "Energy: -9.590106684281984 eV, Transmission= 0.14599043584663834\n", "Energy: -9.600106684281984 eV, Transmission= 0.14579075587706583\n", "Energy: -9.610106684281984 eV, Transmission= 0.1455914250664522\n", "CALCULATED CURRENT Energy independent - -1.136134740498468e-06 A, Energy dependent - -1.1358033084020566e-06 A\n", "SETTING VOLTAGE: -0.19999999999999984 V\n", "E-field set to 25.256184992693804 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:32 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.79E-02 | RMSDP: 6.16E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47643412764187\n", "Energy difference is: 5.642E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.13E-02 | RMSDP: 2.15E-03\n", "SCF energy: -79.4774841576656\n", "Energy difference is: -1.050E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 9.35E-03 | RMSDP: 1.76E-03\n", "SCF energy: -79.47839088326822\n", "Energy difference is: -9.067E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 7.69E-03 | RMSDP: 1.41E-03\n", "SCF energy: -79.47912701089427\n", "Energy difference is: -7.361E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 11.50625569+3.08153523e-10j -27.72566618-9.52135273e-10j\n", " 26.91482254+9.81571616e-10j -9.69541205-3.37589866e-10j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 6.33E-03 | RMSDP: 1.09E-03\n", "SCF energy: -79.48140475147882\n", "Energy difference is: -2.278E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 8.20E-03 | RMSDP: 2.80E-03\n", "SCF energy: -79.47887343328391\n", "Energy difference is: 2.531E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 5.93E-03 | RMSDP: 1.07E-03\n", "SCF energy: -79.47945297681144\n", "Energy difference is: -5.795E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.87E-03 | RMSDP: 7.90E-04\n", "SCF energy: -79.47982202085969\n", "Energy difference is: -3.690E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.17E-03 | RMSDP: 5.97E-04\n", "SCF energy: -79.48000371977692\n", "Energy difference is: -1.817E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 136.77652469+3.17839651e-09j -266.20531146-6.15705759e-09j\n", " 170.80726154+3.84894862e-09j -40.37847478-8.70287538e-10j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.79E-03 | RMSDP: 5.09E-04\n", "SCF energy: -79.4799365451376\n", "Energy difference is: 6.717E-05\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.76E-04 | RMSDP: 1.08E-04\n", "SCF energy: -79.47984729248365\n", "Energy difference is: 8.925E-05\n", "##########################################\n", "Convergence achieved after 10 iterations!\n", "--- 295.80088567733765 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:41 2025\n", "Predicted HOMO: -9.70 eV , Predicted LUMO 2.66 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.921 eV | Occ = 1.000\n", "Energy = -276.892 eV | Occ = 1.000\n", "Energy = -20.857 eV | Occ = 1.000\n", "Energy = -17.125 eV | Occ = 0.999\n", "Energy = -12.250 eV | Occ = 0.999\n", "Energy = -12.250 eV | Occ = 0.999\n", "Energy = -9.940 eV | Occ = 0.981\n", "Energy = -9.701 eV | Occ = 0.946\n", "Energy = -9.701 eV | Occ = 0.946\n", "Energy = 2.676 eV | Occ = 0.008\n", "Energy = 4.383 eV | Occ = 0.014\n", "Energy = 4.535 eV | Occ = 0.002\n", "Energy = 4.535 eV | Occ = 0.002\n", "Energy = 4.966 eV | Occ = 0.004\n", "Energy = 4.966 eV | Occ = 0.004\n", "Energy = 6.082 eV | Occ = 0.006\n", "Energy = 13.526 eV | Occ = 0.002\n", "Energy = 14.348 eV | Occ = 0.001\n", "Energy = 14.348 eV | Occ = 0.001\n", "Energy = 16.135 eV | Occ = 0.004\n", "Energy = 16.135 eV | Occ = 0.004\n", "Energy = 17.724 eV | Occ = 0.005\n", "Energy = 23.643 eV | Occ = 0.002\n", "Energy = 23.643 eV | Occ = 0.002\n", "Energy = 24.068 eV | Occ = 0.001\n", "Energy = 24.509 eV | Occ = 0.001\n", "Energy = 24.509 eV | Occ = 0.001\n", "Energy = 26.532 eV | Occ = 0.005\n", "Energy = 28.911 eV | Occ = 0.011\n", "Energy = 35.608 eV | Occ = 0.000\n", "Energy = 35.608 eV | Occ = 0.000\n", "Energy = 38.823 eV | Occ = 0.027\n", "Energy = 45.626 eV | Occ = 0.000\n", "Energy = 45.626 eV | Occ = 0.000\n", "Energy = 50.588 eV | Occ = 0.000\n", "Energy = 55.615 eV | Occ = 0.000\n", "Energy = 55.658 eV | Occ = 0.000\n", "Energy = 56.616 eV | Occ = 0.000\n", "Energy = 56.616 eV | Occ = 0.000\n", "Energy = 56.767 eV | Occ = 0.000\n", "Energy = 56.767 eV | Occ = 0.000\n", "Energy = 62.327 eV | Occ = 0.000\n", "Energy = 62.327 eV | Occ = 0.000\n", "Energy = 63.298 eV | Occ = 0.002\n", "Energy = 68.241 eV | Occ = 0.000\n", "Energy = 68.241 eV | Occ = 0.000\n", "Energy = 72.979 eV | Occ = 0.000\n", "Energy = 74.304 eV | Occ = 0.000\n", "Energy = 77.296 eV | Occ = 0.000\n", "Energy = 77.296 eV | Occ = 0.000\n", "Energy = 80.498 eV | Occ = 0.000\n", "Energy = 80.498 eV | Occ = 0.000\n", "Energy = 87.513 eV | Occ = 0.000\n", "Energy = 89.981 eV | Occ = 0.000\n", "Energy = 92.617 eV | Occ = 0.001\n", "Energy = 92.617 eV | Occ = 0.000\n", "Energy = 96.921 eV | Occ = 0.001\n", "Energy = 96.921 eV | Occ = 0.000\n", "Energy = 117.492 eV | Occ = 0.003\n", "Energy = 124.395 eV | Occ = 0.004\n", "=========================\n", "E-field set to 25.256184992693804 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:41 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 4.06E-03 | RMSDP: 9.82E-04\n", "SCF energy: -79.48569462254922\n", "Energy difference is: -4.969E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 3.18E-03 | RMSDP: 7.86E-04\n", "SCF energy: -79.4860900831354\n", "Energy difference is: -3.955E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.49E-03 | RMSDP: 6.28E-04\n", "SCF energy: -79.48639379051241\n", "Energy difference is: -3.037E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.96E-03 | RMSDP: 5.04E-04\n", "SCF energy: -79.48661679524014\n", "Energy difference is: -2.230E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 259.98660782-1.53403854e-11j -614.41159542+3.64760097e-11j\n", " 484.50109118-2.87404657e-11j -129.07610359+7.60484134e-12j]\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.57E-03 | RMSDP: 4.15E-04\n", "SCF energy: -79.48746833709126\n", "Energy difference is: -8.515E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.49E-04 | RMSDP: 6.74E-05\n", "SCF energy: -79.48749066729934\n", "Energy difference is: -2.233E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 268.61353039741516 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:46 2025\n", "Predicted HOMO: -9.55 eV , Predicted LUMO 2.80 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.746 eV | Occ = 1.000\n", "Energy = -276.741 eV | Occ = 1.000\n", "Energy = -20.693 eV | Occ = 1.000\n", "Energy = -16.960 eV | Occ = 0.999\n", "Energy = -12.089 eV | Occ = 0.999\n", "Energy = -12.089 eV | Occ = 0.999\n", "Energy = -9.776 eV | Occ = 0.978\n", "Energy = -9.548 eV | Occ = 0.956\n", "Energy = -9.548 eV | Occ = 0.956\n", "Energy = 2.797 eV | Occ = 0.008\n", "Energy = 4.403 eV | Occ = 0.014\n", "Energy = 4.671 eV | Occ = 0.002\n", "Energy = 4.671 eV | Occ = 0.002\n", "Energy = 5.098 eV | Occ = 0.004\n", "Energy = 5.098 eV | Occ = 0.004\n", "Energy = 6.237 eV | Occ = 0.006\n", "Energy = 13.670 eV | Occ = 0.002\n", "Energy = 14.502 eV | Occ = 0.001\n", "Energy = 14.502 eV | Occ = 0.001\n", "Energy = 16.285 eV | Occ = 0.004\n", "Energy = 16.285 eV | Occ = 0.004\n", "Energy = 17.851 eV | Occ = 0.005\n", "Energy = 23.794 eV | Occ = 0.002\n", "Energy = 23.794 eV | Occ = 0.002\n", "Energy = 24.213 eV | Occ = 0.001\n", "Energy = 24.666 eV | Occ = 0.001\n", "Energy = 24.666 eV | Occ = 0.001\n", "Energy = 26.547 eV | Occ = 0.006\n", "Energy = 29.088 eV | Occ = 0.011\n", "Energy = 35.774 eV | Occ = 0.000\n", "Energy = 35.774 eV | Occ = 0.000\n", "Energy = 39.150 eV | Occ = 0.026\n", "Energy = 45.792 eV | Occ = 0.000\n", "Energy = 45.792 eV | Occ = 0.000\n", "Energy = 50.750 eV | Occ = 0.000\n", "Energy = 55.792 eV | Occ = 0.000\n", "Energy = 55.814 eV | Occ = 0.000\n", "Energy = 56.783 eV | Occ = 0.000\n", "Energy = 56.784 eV | Occ = 0.000\n", "Energy = 56.930 eV | Occ = 0.000\n", "Energy = 56.930 eV | Occ = 0.000\n", "Energy = 62.492 eV | Occ = 0.000\n", "Energy = 62.492 eV | Occ = 0.000\n", "Energy = 63.527 eV | Occ = 0.002\n", "Energy = 68.406 eV | Occ = 0.000\n", "Energy = 68.406 eV | Occ = 0.000\n", "Energy = 73.143 eV | Occ = 0.000\n", "Energy = 74.469 eV | Occ = 0.000\n", "Energy = 77.461 eV | Occ = 0.000\n", "Energy = 77.461 eV | Occ = 0.000\n", "Energy = 80.662 eV | Occ = 0.000\n", "Energy = 80.663 eV | Occ = 0.000\n", "Energy = 87.678 eV | Occ = 0.000\n", "Energy = 90.146 eV | Occ = 0.000\n", "Energy = 92.783 eV | Occ = 0.001\n", "Energy = 92.784 eV | Occ = 0.000\n", "Energy = 97.087 eV | Occ = 0.001\n", "Energy = 97.087 eV | Occ = 0.000\n", "Energy = 117.657 eV | Occ = 0.003\n", "Energy = 124.586 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.460106684281987 eV, Transmission= 0.1486911019389984\n", "Energy: -9.470106684281987 eV, Transmission= 0.14848662458577488\n", "Energy: -9.480106684281987 eV, Transmission= 0.14828251425517924\n", "Energy: -9.490106684281987 eV, Transmission= 0.1480787698104569\n", "Energy: -9.500106684281986 eV, Transmission= 0.14787539009274206\n", "Energy: -9.510106684281986 eV, Transmission= 0.14767237391920687\n", "Energy: -9.520106684281986 eV, Transmission= 0.14746972008095854\n", "Energy: -9.530106684281986 eV, Transmission= 0.14726742734079057\n", "Energy: -9.540106684281985 eV, Transmission= 0.14706549443060468\n", "Energy: -9.550106684281985 eV, Transmission= 0.14686392004874504\n", "Energy: -9.560106684281985 eV, Transmission= 0.14666270285683708\n", "Energy: -9.570106684281985 eV, Transmission= 0.14646184147649818\n", "Energy: -9.580106684281985 eV, Transmission= 0.14626133448553114\n", "Energy: -9.590106684281984 eV, Transmission= 0.14606118041383928\n", "Energy: -9.600106684281984 eV, Transmission= 0.14586137773876476\n", "Energy: -9.610106684281984 eV, Transmission= 0.14566192488003055\n", "Energy: -9.620106684281984 eV, Transmission= 0.14546282019396345\n", "Energy: -9.630106684281984 eV, Transmission= 0.1452640619671655\n", "Energy: -9.640106684281983 eV, Transmission= 0.14506564840935526\n", "Energy: -9.650106684281983 eV, Transmission= 0.1448675776453878\n", "Energy: -9.460106684281987 eV, Transmission= 0.14858658984321232\n", "Energy: -9.470106684281987 eV, Transmission= 0.14838229973914852\n", "Energy: -9.480106684281987 eV, Transmission= 0.14817837604576403\n", "Energy: -9.490106684281987 eV, Transmission= 0.14797481761316902\n", "Energy: -9.500106684281986 eV, Transmission= 0.1477716232682664\n", "Energy: -9.510106684281986 eV, Transmission= 0.14756879181275415\n", "Energy: -9.520106684281986 eV, Transmission= 0.14736632202094058\n", "Energy: -9.530106684281986 eV, Transmission= 0.14716421263730625\n", "Energy: -9.540106684281985 eV, Transmission= 0.14696246237386196\n", "Energy: -9.550106684281985 eV, Transmission= 0.14676106990718868\n", "Energy: -9.560106684281985 eV, Transmission= 0.14656003387522612\n", "Energy: -9.570106684281985 eV, Transmission= 0.14635935287366256\n", "Energy: -9.580106684281985 eV, Transmission= 0.1461590254519517\n", "Energy: -9.590106684281984 eV, Transmission= 0.145959050108919\n", "Energy: -9.600106684281984 eV, Transmission= 0.14575942528783992\n", "Energy: -9.610106684281984 eV, Transmission= 0.1455601493709731\n", "Energy: -9.620106684281984 eV, Transmission= 0.14536122067345394\n", "Energy: -9.630106684281984 eV, Transmission= 0.14516263743649177\n", "Energy: -9.640106684281983 eV, Transmission= 0.14496439781970158\n", "Energy: -9.650106684281983 eV, Transmission= 0.1447664998925602\n", "CALCULATED CURRENT Energy independent - -2.160610740860042e-06 A, Energy dependent - -2.159097824855309e-06 A\n", "SETTING VOLTAGE: -0.2999999999999998 V\n", "E-field set to 37.88427748904072 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:46 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.61E-02 | RMSDP: 8.91E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47159095337973\n", "Energy difference is: 8.256E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.55E-02 | RMSDP: 2.98E-03\n", "SCF energy: -79.47294155178332\n", "Energy difference is: -1.351E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.29E-02 | RMSDP: 2.52E-03\n", "SCF energy: -79.47417999974967\n", "Energy difference is: -1.238E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.07E-02 | RMSDP: 2.09E-03\n", "SCF energy: -79.47528490972768\n", "Energy difference is: -1.105E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 28.07205612+4.85013901e-09j -70.65928988-1.63483906e-08j\n", " 64.05356049+1.80262795e-08j -20.46632673-6.52802794e-09j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 8.65E-03 | RMSDP: 1.68E-03\n", "SCF energy: -79.4788209298155\n", "Energy difference is: -3.536E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 9.40E-03 | RMSDP: 3.23E-03\n", "SCF energy: -79.47587329293391\n", "Energy difference is: 2.948E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.62E-03 | RMSDP: 1.31E-03\n", "SCF energy: -79.47665847700621\n", "Energy difference is: -7.852E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.22E-03 | RMSDP: 9.45E-04\n", "SCF energy: -79.47719770891308\n", "Energy difference is: -5.392E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.24E-03 | RMSDP: 6.47E-04\n", "SCF energy: -79.47747185465792\n", "Energy difference is: -2.741E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 104.00111005+7.65966554e-09j -217.78303565-1.60292605e-08j\n", " 157.91699067+1.13686294e-08j -43.13506507-2.99903445e-09j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.70E-03 | RMSDP: 5.00E-04\n", "SCF energy: -79.47766649277261\n", "Energy difference is: -1.946E-04\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.22E-03 | RMSDP: 4.17E-04\n", "SCF energy: -79.47730815735582\n", "Energy difference is: 3.583E-04\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.13E-03 | RMSDP: 1.54E-04\n", "SCF energy: -79.47733298534098\n", "Energy difference is: -2.483E-05\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.06E-03 | RMSDP: 1.44E-04\n", "SCF energy: -79.47733662570697\n", "Energy difference is: -3.640E-06\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.04E-03 | RMSDP: 1.40E-04\n", "SCF energy: -79.47733743438788\n", "Energy difference is: -8.087E-07\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 790.44198562-1.72866953e-04j -1617.31672096+3.65596181e-04j\n", " 924.89776927-2.15509401e-04j -97.02303393+2.27801737e-05j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.02E-03 | RMSDP: 1.37E-04\n", "SCF energy: -79.4773713192261\n", "Energy difference is: -3.388E-05\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 9.95E-05 | RMSDP: 3.63E-05\n", "SCF energy: -79.47733925905524\n", "Energy difference is: 3.206E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 313.3898994922638 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:54:59 2025\n", "Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.974 eV | Occ = 1.000\n", "Energy = -276.951 eV | Occ = 1.000\n", "Energy = -20.909 eV | Occ = 1.000\n", "Energy = -17.177 eV | Occ = 0.999\n", "Energy = -12.301 eV | Occ = 0.999\n", "Energy = -12.301 eV | Occ = 0.999\n", "Energy = -9.994 eV | Occ = 0.982\n", "Energy = -9.748 eV | Occ = 0.946\n", "Energy = -9.748 eV | Occ = 0.946\n", "Energy = 2.635 eV | Occ = 0.008\n", "Energy = 4.343 eV | Occ = 0.014\n", "Energy = 4.492 eV | Occ = 0.002\n", "Energy = 4.492 eV | Occ = 0.002\n", "Energy = 4.924 eV | Occ = 0.004\n", "Energy = 4.924 eV | Occ = 0.004\n", "Energy = 6.035 eV | Occ = 0.006\n", "Energy = 13.480 eV | Occ = 0.002\n", "Energy = 14.300 eV | Occ = 0.001\n", "Energy = 14.300 eV | Occ = 0.001\n", "Energy = 16.088 eV | Occ = 0.004\n", "Energy = 16.088 eV | Occ = 0.004\n", "Energy = 17.676 eV | Occ = 0.005\n", "Energy = 23.596 eV | Occ = 0.002\n", "Energy = 23.596 eV | Occ = 0.002\n", "Energy = 24.018 eV | Occ = 0.001\n", "Energy = 24.460 eV | Occ = 0.001\n", "Energy = 24.460 eV | Occ = 0.001\n", "Energy = 26.485 eV | Occ = 0.005\n", "Energy = 28.865 eV | Occ = 0.011\n", "Energy = 35.555 eV | Occ = 0.000\n", "Energy = 35.555 eV | Occ = 0.000\n", "Energy = 38.775 eV | Occ = 0.027\n", "Energy = 45.574 eV | Occ = 0.000\n", "Energy = 45.574 eV | Occ = 0.000\n", "Energy = 50.536 eV | Occ = 0.000\n", "Energy = 55.562 eV | Occ = 0.000\n", "Energy = 55.608 eV | Occ = 0.000\n", "Energy = 56.564 eV | Occ = 0.000\n", "Energy = 56.564 eV | Occ = 0.000\n", "Energy = 56.715 eV | Occ = 0.000\n", "Energy = 56.715 eV | Occ = 0.000\n", "Energy = 62.276 eV | Occ = 0.000\n", "Energy = 62.276 eV | Occ = 0.000\n", "Energy = 63.247 eV | Occ = 0.002\n", "Energy = 68.189 eV | Occ = 0.000\n", "Energy = 68.189 eV | Occ = 0.000\n", "Energy = 72.928 eV | Occ = 0.000\n", "Energy = 74.252 eV | Occ = 0.000\n", "Energy = 77.244 eV | Occ = 0.000\n", "Energy = 77.244 eV | Occ = 0.000\n", "Energy = 80.446 eV | Occ = 0.000\n", "Energy = 80.446 eV | Occ = 0.000\n", "Energy = 87.460 eV | Occ = 0.000\n", "Energy = 89.929 eV | Occ = 0.000\n", "Energy = 92.565 eV | Occ = 0.001\n", "Energy = 92.565 eV | Occ = 0.000\n", "Energy = 96.868 eV | Occ = 0.001\n", "Energy = 96.869 eV | Occ = 0.000\n", "Energy = 117.439 eV | Occ = 0.003\n", "Energy = 124.343 eV | Occ = 0.004\n", "=========================\n", "E-field set to 37.88427748904072 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:54:59 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 3.84E-03 | RMSDP: 9.51E-04\n", "SCF energy: -79.48799247575447\n", "Energy difference is: -5.018E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.94E-03 | RMSDP: 7.43E-04\n", "SCF energy: -79.48838451430318\n", "Energy difference is: -3.920E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 2.24E-03 | RMSDP: 5.71E-04\n", "SCF energy: -79.48867326258588\n", "Energy difference is: -2.887E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.73E-03 | RMSDP: 4.45E-04\n", "SCF energy: -79.48888197839473\n", "Energy difference is: -2.087E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 74.4841097 -8.34151131e-11j -179.30829306+2.10268801e-10j\n", " 146.47232524-1.76360816e-10j -40.64814188+4.95071278e-11j]\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.36E-03 | RMSDP: 3.55E-04\n", "SCF energy: -79.48958815859375\n", "Energy difference is: -7.062E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 4.39E-04 | RMSDP: 1.71E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48949811825831\n", "Energy difference is: 9.004E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 286.14322090148926 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:04 2025\n", "Predicted HOMO: -9.50 eV , Predicted LUMO 2.84 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.675 eV | Occ = 1.000\n", "Energy = -276.669 eV | Occ = 1.000\n", "Energy = -20.633 eV | Occ = 1.000\n", "Energy = -16.903 eV | Occ = 0.999\n", "Energy = -12.032 eV | Occ = 0.999\n", "Energy = -12.032 eV | Occ = 0.999\n", "Energy = -9.716 eV | Occ = 0.978\n", "Energy = -9.494 eV | Occ = 0.954\n", "Energy = -9.494 eV | Occ = 0.954\n", "Energy = 2.840 eV | Occ = 0.008\n", "Energy = 4.447 eV | Occ = 0.014\n", "Energy = 4.717 eV | Occ = 0.002\n", "Energy = 4.717 eV | Occ = 0.002\n", "Energy = 5.143 eV | Occ = 0.004\n", "Energy = 5.143 eV | Occ = 0.004\n", "Energy = 6.290 eV | Occ = 0.006\n", "Energy = 13.721 eV | Occ = 0.002\n", "Energy = 14.554 eV | Occ = 0.001\n", "Energy = 14.554 eV | Occ = 0.001\n", "Energy = 16.336 eV | Occ = 0.004\n", "Energy = 16.336 eV | Occ = 0.004\n", "Energy = 17.907 eV | Occ = 0.005\n", "Energy = 23.846 eV | Occ = 0.002\n", "Energy = 23.846 eV | Occ = 0.002\n", "Energy = 24.266 eV | Occ = 0.001\n", "Energy = 24.718 eV | Occ = 0.001\n", "Energy = 24.718 eV | Occ = 0.001\n", "Energy = 26.598 eV | Occ = 0.006\n", "Energy = 29.139 eV | Occ = 0.011\n", "Energy = 35.834 eV | Occ = 0.000\n", "Energy = 35.834 eV | Occ = 0.000\n", "Energy = 39.201 eV | Occ = 0.026\n", "Energy = 45.849 eV | Occ = 0.000\n", "Energy = 45.849 eV | Occ = 0.000\n", "Energy = 50.810 eV | Occ = 0.000\n", "Energy = 55.845 eV | Occ = 0.000\n", "Energy = 55.867 eV | Occ = 0.000\n", "Energy = 56.839 eV | Occ = 0.000\n", "Energy = 56.840 eV | Occ = 0.000\n", "Energy = 56.987 eV | Occ = 0.000\n", "Energy = 56.987 eV | Occ = 0.000\n", "Energy = 62.546 eV | Occ = 0.000\n", "Energy = 62.546 eV | Occ = 0.000\n", "Energy = 63.584 eV | Occ = 0.002\n", "Energy = 68.461 eV | Occ = 0.000\n", "Energy = 68.461 eV | Occ = 0.000\n", "Energy = 73.197 eV | Occ = 0.000\n", "Energy = 74.526 eV | Occ = 0.000\n", "Energy = 77.517 eV | Occ = 0.000\n", "Energy = 77.517 eV | Occ = 0.000\n", "Energy = 80.719 eV | Occ = 0.000\n", "Energy = 80.719 eV | Occ = 0.000\n", "Energy = 87.735 eV | Occ = 0.000\n", "Energy = 90.203 eV | Occ = 0.000\n", "Energy = 92.841 eV | Occ = 0.001\n", "Energy = 92.841 eV | Occ = 0.000\n", "Energy = 97.145 eV | Occ = 0.001\n", "Energy = 97.145 eV | Occ = 0.000\n", "Energy = 117.720 eV | Occ = 0.003\n", "Energy = 124.649 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.410106684281986 eV, Transmission= 0.1497516362933191\n", "Energy: -9.420106684281986 eV, Transmission= 0.14954524873284453\n", "Energy: -9.430106684281986 eV, Transmission= 0.14933923377889485\n", "Energy: -9.440106684281986 eV, Transmission= 0.1491335903848963\n", "Energy: -9.450106684281986 eV, Transmission= 0.14892831748967483\n", "Energy: -9.460106684281985 eV, Transmission= 0.14872341401633016\n", "Energy: -9.470106684281985 eV, Transmission= 0.1485188788708803\n", "Energy: -9.480106684281985 eV, Transmission= 0.14831471094088636\n", "Energy: -9.490106684281985 eV, Transmission= 0.14811090909386335\n", "Energy: -9.500106684281985 eV, Transmission= 0.14790747217561973\n", "Energy: -9.510106684281984 eV, Transmission= 0.14770439900837498\n", "Energy: -9.520106684281984 eV, Transmission= 0.1475016883887511\n", "Energy: -9.530106684281984 eV, Transmission= 0.14729933908549062\n", "Energy: -9.540106684281984 eV, Transmission= 0.14709734983703301\n", "Energy: -9.550106684281984 eV, Transmission= 0.1468957193487871\n", "Energy: -9.560106684281983 eV, Transmission= 0.14669444629013312\n", "Energy: -9.570106684281983 eV, Transmission= 0.14649352929112552\n", "Energy: -9.580106684281983 eV, Transmission= 0.14629296693881835\n", "Energy: -9.590106684281983 eV, Transmission= 0.14609275777322966\n", "Energy: -9.600106684281982 eV, Transmission= 0.1458929002828113\n", "Energy: -9.610106684281982 eV, Transmission= 0.14569339289944241\n", "Energy: -9.620106684281982 eV, Transmission= 0.145494233992869\n", "Energy: -9.630106684281982 eV, Transmission= 0.145295421864443\n", "Energy: -9.640106684281982 eV, Transmission= 0.14509695474015927\n", "Energy: -9.650106684281981 eV, Transmission= 0.14489883076283921\n", "Energy: -9.660106684281981 eV, Transmission= 0.14470104798336614\n", "Energy: -9.670106684281981 eV, Transmission= 0.14450360435080725\n", "Energy: -9.68010668428198 eV, Transmission= 0.14430649770126752\n", "Energy: -9.69010668428198 eV, Transmission= 0.14410972574532452\n", "Energy: -9.70010668428198 eV, Transmission= 0.14391328605376608\n", "Energy: -9.71010668428198 eV, Transmission= 0.14371717604138004\n", "Energy: -9.410106684281986 eV, Transmission= 0.14958160934196588\n", "Energy: -9.420106684281986 eV, Transmission= 0.1493755276830755\n", "Energy: -9.430106684281986 eV, Transmission= 0.14916981770826268\n", "Energy: -9.440106684281986 eV, Transmission= 0.1489644783554513\n", "Energy: -9.450106684281986 eV, Transmission= 0.14875950854671752\n", "Energy: -9.460106684281985 eV, Transmission= 0.14855490718704814\n", "Energy: -9.470106684281985 eV, Transmission= 0.14835067316286765\n", "Energy: -9.480106684281985 eV, Transmission= 0.1481468053405092\n", "Energy: -9.490106684281985 eV, Transmission= 0.1479433025644807\n", "Energy: -9.500106684281985 eV, Transmission= 0.14774016365564233\n", "Energy: -9.510106684281984 eV, Transmission= 0.14753738740911798\n", "Energy: -9.520106684281984 eV, Transmission= 0.14733497259207862\n", "Energy: -9.530106684281984 eV, Transmission= 0.14713291794123134\n", "Energy: -9.540106684281984 eV, Transmission= 0.1469312221601516\n", "Energy: -9.550106684281984 eV, Transmission= 0.1467298839162084\n", "Energy: -9.560106684281983 eV, Transmission= 0.1465289018372816\n", "Energy: -9.570106684281983 eV, Transmission= 0.1463282745080778\n", "Energy: -9.580106684281983 eV, Transmission= 0.14612800046603583\n", "Energy: -9.590106684281983 eV, Transmission= 0.1459280781968082\n", "Energy: -9.600106684281982 eV, Transmission= 0.14572850612922264\n", "Energy: -9.610106684281982 eV, Transmission= 0.1455292826296609\n", "Energy: -9.620106684281982 eV, Transmission= 0.14533040599581884\n", "Energy: -9.630106684281982 eV, Transmission= 0.1451318744496207\n", "Energy: -9.640106684281982 eV, Transmission= 0.14493368612946597\n", "Energy: -9.650106684281981 eV, Transmission= 0.14473583908130455\n", "Energy: -9.660106684281981 eV, Transmission= 0.1445383312487593\n", "Energy: -9.670106684281981 eV, Transmission= 0.14434116046190137\n", "Energy: -9.68010668428198 eV, Transmission= 0.14414432442460706\n", "Energy: -9.69010668428198 eV, Transmission= 0.1439478207001623\n", "Energy: -9.70010668428198 eV, Transmission= 0.14375164669504645\n", "Energy: -9.71010668428198 eV, Transmission= 0.14355579964025547\n", "CALCULATED CURRENT Energy independent - -3.410076315487441e-06 A, Energy dependent - -3.4062272111112817e-06 A\n", "SETTING VOLTAGE: -0.3999999999999998 V\n", "E-field set to 50.51236998538762 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:04 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 2.87E-02 | RMSDP: 9.78E-03\n", "SCF energy: -79.46820847518441\n", "Energy difference is: 9.131E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.68E-02 | RMSDP: 3.25E-03\n", "SCF energy: -79.46968904322011\n", "Energy difference is: -1.481E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.40E-02 | RMSDP: 2.76E-03\n", "SCF energy: -79.47106128177948\n", "Energy difference is: -1.372E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.15E-02 | RMSDP: 2.30E-03\n", "SCF energy: -79.4723039384488\n", "Energy difference is: -1.243E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 37.14343699+8.64022008e-09j -98.14068457-2.98412902e-08j\n", " 91.73504399+3.35041637e-08j -29.73779642-1.23030936e-08j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 9.24E-03 | RMSDP: 1.86E-03\n", "SCF energy: -79.47611710473574\n", "Energy difference is: -3.813E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 9.43E-03 | RMSDP: 3.25E-03\n", "SCF energy: -79.47313748863544\n", "Energy difference is: 2.980E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.69E-03 | RMSDP: 1.39E-03\n", "SCF energy: -79.47402061118423\n", "Energy difference is: -8.831E-04\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.13E-03 | RMSDP: 9.77E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.4746226133206\n", "Energy difference is: -6.020E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.05E-03 | RMSDP: 6.22E-04\n", "SCF energy: -79.47489959634356\n", "Energy difference is: -2.770E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 77.32497692-9.76061333e-09j -155.7669151 +1.97032342e-08j\n", " 109.93204453-1.35637299e-08j -30.49010635+3.62110900e-09j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.51E-03 | RMSDP: 4.67E-04\n", "SCF energy: -79.47512219570265\n", "Energy difference is: -2.226E-04\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.60E-03 | RMSDP: 5.45E-04\n", "SCF energy: -79.47464437960066\n", "Energy difference is: 4.778E-04\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.45E-03 | RMSDP: 2.21E-04\n", "SCF energy: -79.4747429592967\n", "Energy difference is: -9.858E-05\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.26E-03 | RMSDP: 1.70E-04\n", "SCF energy: -79.47474925639423\n", "Energy difference is: -6.297E-06\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.23E-03 | RMSDP: 1.65E-04\n", "SCF energy: -79.47474933680022\n", "Energy difference is: -8.041E-08\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 86.08185932-8.05596477e-07j -126.37475986+1.67234356e-06j\n", " 44.01481935-9.24642510e-07j -2.7219188 +5.78954321e-08j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.20E-03 | RMSDP: 1.61E-04\n", "SCF energy: -79.47476500276504\n", "Energy difference is: -1.567E-05\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.31E-05 | RMSDP: 2.34E-05\n", "SCF energy: -79.47474800351493\n", "Energy difference is: 1.700E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 331.12474179267883 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:16 2025\n", "Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.029 eV | Occ = 1.000\n", "Energy = -277.005 eV | Occ = 1.000\n", "Energy = -20.961 eV | Occ = 1.000\n", "Energy = -17.229 eV | Occ = 0.999\n", "Energy = -12.351 eV | Occ = 0.999\n", "Energy = -12.351 eV | Occ = 0.999\n", "Energy = -10.046 eV | Occ = 0.983\n", "Energy = -9.796 eV | Occ = 0.944\n", "Energy = -9.796 eV | Occ = 0.944\n", "Energy = 2.593 eV | Occ = 0.008\n", "Energy = 4.302 eV | Occ = 0.014\n", "Energy = 4.450 eV | Occ = 0.002\n", "Energy = 4.450 eV | Occ = 0.002\n", "Energy = 4.881 eV | Occ = 0.004\n", "Energy = 4.881 eV | Occ = 0.004\n", "Energy = 5.987 eV | Occ = 0.006\n", "Energy = 13.434 eV | Occ = 0.002\n", "Energy = 14.251 eV | Occ = 0.001\n", "Energy = 14.251 eV | Occ = 0.001\n", "Energy = 16.041 eV | Occ = 0.004\n", "Energy = 16.041 eV | Occ = 0.004\n", "Energy = 17.628 eV | Occ = 0.005\n", "Energy = 23.549 eV | Occ = 0.002\n", "Energy = 23.549 eV | Occ = 0.002\n", "Energy = 23.967 eV | Occ = 0.001\n", "Energy = 24.412 eV | Occ = 0.001\n", "Energy = 24.412 eV | Occ = 0.001\n", "Energy = 26.437 eV | Occ = 0.005\n", "Energy = 28.819 eV | Occ = 0.011\n", "Energy = 35.502 eV | Occ = 0.000\n", "Energy = 35.503 eV | Occ = 0.000\n", "Energy = 38.728 eV | Occ = 0.027\n", "Energy = 45.522 eV | Occ = 0.000\n", "Energy = 45.522 eV | Occ = 0.000\n", "Energy = 50.485 eV | Occ = 0.000\n", "Energy = 55.508 eV | Occ = 0.000\n", "Energy = 55.559 eV | Occ = 0.000\n", "Energy = 56.512 eV | Occ = 0.000\n", "Energy = 56.512 eV | Occ = 0.000\n", "Energy = 56.664 eV | Occ = 0.000\n", "Energy = 56.664 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 63.197 eV | Occ = 0.002\n", "Energy = 68.138 eV | Occ = 0.000\n", "Energy = 68.138 eV | Occ = 0.000\n", "Energy = 72.877 eV | Occ = 0.000\n", "Energy = 74.201 eV | Occ = 0.000\n", "Energy = 77.192 eV | Occ = 0.000\n", "Energy = 77.192 eV | Occ = 0.000\n", "Energy = 80.395 eV | Occ = 0.000\n", "Energy = 80.395 eV | Occ = 0.000\n", "Energy = 87.408 eV | Occ = 0.000\n", "Energy = 89.878 eV | Occ = 0.000\n", "Energy = 92.513 eV | Occ = 0.001\n", "Energy = 92.513 eV | Occ = 0.000\n", "Energy = 96.816 eV | Occ = 0.001\n", "Energy = 96.816 eV | Occ = 0.000\n", "Energy = 117.387 eV | Occ = 0.003\n", "Energy = 124.290 eV | Occ = 0.004\n", "=========================\n", "E-field set to 50.51236998538762 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:16 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 4.16E-03 | RMSDP: 9.83E-04\n", "SCF energy: -79.48995938355503\n", "Energy difference is: -4.613E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 3.32E-03 | RMSDP: 7.84E-04\n", "SCF energy: -79.49030037681798\n", "Energy difference is: -3.410E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 2.70E-03 | RMSDP: 6.48E-04\n", "SCF energy: -79.49056338822335\n", "Energy difference is: -2.630E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 2.23E-03 | RMSDP: 5.49E-04\n", "SCF energy: -79.49077279959029\n", "Energy difference is: -2.094E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 7.81178591-3.60424851e-13j 27.34916759-1.96359821e-12j\n", " -61.47062058+4.36860776e-12j 27.30966709-2.04458470e-12j]\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.85E-03 | RMSDP: 4.64E-04\n", "SCF energy: -79.49190050888011\n", "Energy difference is: -1.128E-03\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 7.76E-04 | RMSDP: 2.62E-04\n", "SCF energy: -79.49171616075462\n", "Energy difference is: 1.843E-04\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 303.80351972579956 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:21 2025\n", "Predicted HOMO: -9.45 eV , Predicted LUMO 2.88 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.614 eV | Occ = 1.000\n", "Energy = -276.609 eV | Occ = 1.000\n", "Energy = -20.576 eV | Occ = 1.000\n", "Energy = -16.846 eV | Occ = 0.999\n", "Energy = -11.977 eV | Occ = 0.999\n", "Energy = -11.977 eV | Occ = 0.999\n", "Energy = -9.659 eV | Occ = 0.977\n", "Energy = -9.441 eV | Occ = 0.953\n", "Energy = -9.441 eV | Occ = 0.953\n", "Energy = 2.885 eV | Occ = 0.008\n", "Energy = 4.491 eV | Occ = 0.014\n", "Energy = 4.764 eV | Occ = 0.002\n", "Energy = 4.764 eV | Occ = 0.002\n", "Energy = 5.190 eV | Occ = 0.004\n", "Energy = 5.190 eV | Occ = 0.004\n", "Energy = 6.342 eV | Occ = 0.006\n", "Energy = 13.771 eV | Occ = 0.002\n", "Energy = 14.607 eV | Occ = 0.001\n", "Energy = 14.607 eV | Occ = 0.001\n", "Energy = 16.387 eV | Occ = 0.004\n", "Energy = 16.387 eV | Occ = 0.004\n", "Energy = 17.960 eV | Occ = 0.005\n", "Energy = 23.897 eV | Occ = 0.002\n", "Energy = 23.897 eV | Occ = 0.002\n", "Energy = 24.321 eV | Occ = 0.001\n", "Energy = 24.771 eV | Occ = 0.001\n", "Energy = 24.771 eV | Occ = 0.001\n", "Energy = 26.650 eV | Occ = 0.006\n", "Energy = 29.190 eV | Occ = 0.011\n", "Energy = 35.891 eV | Occ = 0.000\n", "Energy = 35.892 eV | Occ = 0.000\n", "Energy = 39.253 eV | Occ = 0.026\n", "Energy = 45.906 eV | Occ = 0.000\n", "Energy = 45.906 eV | Occ = 0.000\n", "Energy = 50.867 eV | Occ = 0.000\n", "Energy = 55.901 eV | Occ = 0.000\n", "Energy = 55.923 eV | Occ = 0.000\n", "Energy = 56.896 eV | Occ = 0.000\n", "Energy = 56.896 eV | Occ = 0.000\n", "Energy = 57.043 eV | Occ = 0.000\n", "Energy = 57.044 eV | Occ = 0.000\n", "Energy = 62.601 eV | Occ = 0.000\n", "Energy = 62.601 eV | Occ = 0.000\n", "Energy = 63.639 eV | Occ = 0.002\n", "Energy = 68.517 eV | Occ = 0.000\n", "Energy = 68.518 eV | Occ = 0.000\n", "Energy = 73.252 eV | Occ = 0.000\n", "Energy = 74.582 eV | Occ = 0.000\n", "Energy = 77.573 eV | Occ = 0.000\n", "Energy = 77.573 eV | Occ = 0.000\n", "Energy = 80.775 eV | Occ = 0.000\n", "Energy = 80.775 eV | Occ = 0.000\n", "Energy = 87.791 eV | Occ = 0.000\n", "Energy = 90.259 eV | Occ = 0.000\n", "Energy = 92.898 eV | Occ = 0.001\n", "Energy = 92.898 eV | Occ = 0.000\n", "Energy = 97.202 eV | Occ = 0.001\n", "Energy = 97.202 eV | Occ = 0.000\n", "Energy = 117.777 eV | Occ = 0.003\n", "Energy = 124.706 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.360106684281988 eV, Transmission= 0.15082214434579577\n", "Energy: -9.370106684281987 eV, Transmission= 0.15061381883047617\n", "Energy: -9.380106684281987 eV, Transmission= 0.15040587113467047\n", "Energy: -9.390106684281987 eV, Transmission= 0.150198300271761\n", "Energy: -9.400106684281987 eV, Transmission= 0.1499911052453872\n", "Energy: -9.410106684281986 eV, Transmission= 0.14978428504864852\n", "Energy: -9.420106684281986 eV, Transmission= 0.1495778386632954\n", "Energy: -9.430106684281986 eV, Transmission= 0.14937176505877134\n", "Energy: -9.440106684281986 eV, Transmission= 0.14916606319127587\n", "Energy: -9.450106684281986 eV, Transmission= 0.14896073200264343\n", "Energy: -9.460106684281985 eV, Transmission= 0.14875577041921606\n", "Energy: -9.470106684281985 eV, Transmission= 0.14855117735052276\n", "Energy: -9.480106684281985 eV, Transmission= 0.1483469516879114\n", "Energy: -9.490106684281985 eV, Transmission= 0.14814309230302478\n", "Energy: -9.500106684281985 eV, Transmission= 0.14793959804613457\n", "Energy: -9.510106684281984 eV, Transmission= 0.1477364677442999\n", "Energy: -9.520106684281984 eV, Transmission= 0.14753370019939965\n", "Energy: -9.530106684281984 eV, Transmission= 0.14733129418590507\n", "Energy: -9.540106684281984 eV, Transmission= 0.1471292484484736\n", "Energy: -9.550106684281984 eV, Transmission= 0.14692756169930124\n", "Energy: -9.560106684281983 eV, Transmission= 0.1467262326151698\n", "Energy: -9.570106684281983 eV, Transmission= 0.1465252598342004\n", "Energy: -9.580106684281983 eV, Transmission= 0.14632464195229306\n", "Energy: -9.590106684281983 eV, Transmission= 0.14612437751912183\n", "Energy: -9.600106684281982 eV, Transmission= 0.14592446503374645\n", "Energy: -9.610106684281982 eV, Transmission= 0.14572490293968138\n", "Energy: -9.620106684281982 eV, Transmission= 0.14552568961944934\n", "Energy: -9.630106684281982 eV, Transmission= 0.14532682338848324\n", "Energy: -9.640106684281982 eV, Transmission= 0.14512830248829733\n", "Energy: -9.650106684281981 eV, Transmission= 0.1449301250788475\n", "Energy: -9.660106684281981 eV, Transmission= 0.14473228922998047\n", "Energy: -9.670106684281981 eV, Transmission= 0.14453479291176494\n", "Energy: -9.68010668428198 eV, Transmission= 0.14433763398363314\n", "Energy: -9.69010668428198 eV, Transmission= 0.14414081018210226\n", "Energy: -9.70010668428198 eV, Transmission= 0.14394431910686162\n", "Energy: -9.71010668428198 eV, Transmission= 0.14374815820500028\n", "Energy: -9.72010668428198 eV, Transmission= 0.14355232475303384\n", "Energy: -9.73010668428198 eV, Transmission= 0.1433568158364256\n", "Energy: -9.74010668428198 eV, Transmission= 0.14316162832612297\n", "Energy: -9.75010668428198 eV, Transmission= 0.1429667588517142\n", "Energy: -9.360106684281988 eV, Transmission= 0.15058360787080247\n", "Energy: -9.370106684281987 eV, Transmission= 0.15037571380063064\n", "Energy: -9.380106684281987 eV, Transmission= 0.15016819635376483\n", "Energy: -9.390106684281987 eV, Transmission= 0.14996105452886338\n", "Energy: -9.400106684281987 eV, Transmission= 0.14975428731366802\n", "Energy: -9.410106684281986 eV, Transmission= 0.1495478936841711\n", "Energy: -9.420106684281986 eV, Transmission= 0.14934187260362572\n", "Energy: -9.430106684281986 eV, Transmission= 0.14913622302156795\n", "Energy: -9.440106684281986 eV, Transmission= 0.14893094387263914\n", "Energy: -9.450106684281986 eV, Transmission= 0.1487260340754394\n", "Energy: -9.460106684281985 eV, Transmission= 0.1485214925311072\n", "Energy: -9.470106684281985 eV, Transmission= 0.14831731812198656\n", "Energy: -9.480106684281985 eV, Transmission= 0.14811350970991477\n", "Energy: -9.490106684281985 eV, Transmission= 0.14791006613458735\n", "Energy: -9.500106684281985 eV, Transmission= 0.14770698621160339\n", "Energy: -9.510106684281984 eV, Transmission= 0.14750426873039263\n", "Energy: -9.520106684281984 eV, Transmission= 0.14730191245192267\n", "Energy: -9.530106684281984 eV, Transmission= 0.14709991610617398\n", "Energy: -9.540106684281984 eV, Transmission= 0.14689827838933617\n", "Energy: -9.550106684281984 eV, Transmission= 0.14669699796078933\n", "Energy: -9.560106684281983 eV, Transmission= 0.14649607343965057\n", "Energy: -9.570106684281983 eV, Transmission= 0.1462955034010548\n", "Energy: -9.580106684281983 eV, Transmission= 0.1460952863719507\n", "Energy: -9.590106684281983 eV, Transmission= 0.1458954208265226\n", "Energy: -9.600106684281982 eV, Transmission= 0.14569590518098346\n", "Energy: -9.610106684281982 eV, Transmission= 0.145496737787853\n", "Energy: -9.620106684281982 eV, Transmission= 0.14529791692954558\n", "Energy: -9.630106684281982 eV, Transmission= 0.1450994408111893\n", "Energy: -9.640106684281982 eV, Transmission= 0.1449013075525526\n", "Energy: -9.650106684281981 eV, Transmission= 0.14470351517903998\n", "Energy: -9.660106684281981 eV, Transmission= 0.1445060616114653\n", "Energy: -9.670106684281981 eV, Transmission= 0.14430894465459435\n", "Energy: -9.68010668428198 eV, Transmission= 0.14411216198411714\n", "Energy: -9.69010668428198 eV, Transmission= 0.14391571113193144\n", "Energy: -9.70010668428198 eV, Transmission= 0.14371958946940747\n", "Energy: -9.71010668428198 eV, Transmission= 0.1435237941882906\n", "Energy: -9.72010668428198 eV, Transmission= 0.1433283222789291\n", "Energy: -9.73010668428198 eV, Transmission= 0.14313317050531396\n", "Energy: -9.74010668428198 eV, Transmission= 0.14293833537640052\n", "Energy: -9.75010668428198 eV, Transmission= 0.14274381311312073\n", "CALCULATED CURRENT Energy independent - -4.437379306016598e-06 A, Energy dependent - -4.430414774975528e-06 A\n", "SETTING VOLTAGE: -0.5 V\n", "E-field set to 63.14046248173456 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:21 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.95\n", "MaxDP: 3.00E-02 | RMSDP: 1.02E-02\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.46516246403743\n", "Energy difference is: 9.586E-03\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.75E-02 | RMSDP: 3.42E-03\n", "SCF energy: -79.46673981427678\n", "Energy difference is: -1.577E-03\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.46E-02 | RMSDP: 2.90E-03\n", "SCF energy: -79.4682081464719\n", "Energy difference is: -1.468E-03\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.96\n", "MaxDP: 1.19E-02 | RMSDP: 2.41E-03\n", "SCF energy: -79.46954481386258\n", "Energy difference is: -1.337E-03\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 39.47747667+5.10895520e-09j -106.65308381-1.79839783e-08j\n", " 101.55042506+2.04683044e-08j -33.37481791-7.59328129e-09j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 9.50E-03 | RMSDP: 1.96E-03\n", "SCF energy: -79.47344749303343\n", "Energy difference is: -3.903E-03\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.05E-02 | RMSDP: 3.63E-03\n", "SCF energy: -79.47009418467695\n", "Energy difference is: 3.353E-03\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 7.32E-03 | RMSDP: 1.58E-03\n", "SCF energy: -79.47112763641029\n", "Energy difference is: -1.033E-03\n", "\n", "Iteration 7:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 5.50E-03 | RMSDP: 1.13E-03\n", "SCF energy: -79.47187224643288\n", "Energy difference is: -7.446E-04\n", "\n", "Iteration 8:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 4.18E-03 | RMSDP: 6.91E-04\n", "SCF energy: -79.47223813685918\n", "Energy difference is: -3.659E-04\n", "\n", "Iteration 9:\n", "Applying Pulay Coeff: [ 40.51010978-6.96170668e-10j -88.55920357+1.53602515e-09j\n", " 70.94689275-1.18965803e-09j -21.89779897+3.49803542e-10j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.50E-03 | RMSDP: 4.67E-04\n", "SCF energy: -79.47277475526344\n", "Energy difference is: -5.366E-04\n", "\n", "Iteration 10:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.54E-03 | RMSDP: 1.22E-03\n", "SCF energy: -79.47167609058714\n", "Energy difference is: 1.099E-03\n", "\n", "Iteration 11:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 3.04E-03 | RMSDP: 6.03E-04\n", "SCF energy: -79.4720791090921\n", "Energy difference is: -4.030E-04\n", "\n", "Iteration 12:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.33E-03 | RMSDP: 3.20E-04\n", "SCF energy: -79.47215389541891\n", "Energy difference is: -7.479E-05\n", "\n", "Iteration 13:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.16E-03 | RMSDP: 2.88E-04\n", "SCF energy: -79.47214872657212\n", "Energy difference is: 5.169E-06\n", "\n", "Iteration 14:\n", "Applying Pulay Coeff: [ 44.49205635-3.64065754e-10j -41.90657253-4.29607754e-10j\n", " -1.35913546+9.81995223e-10j -0.22634836-1.88321715e-10j]\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.12E-03 | RMSDP: 2.83E-04\n", "SCF energy: -79.4721339461459\n", "Energy difference is: 1.478E-05\n", "\n", "Iteration 15:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 1.12E-04 | RMSDP: 4.14E-05\n", "SCF energy: -79.47209947837342\n", "Energy difference is: 3.447E-05\n", "##########################################\n", "Convergence achieved after 15 iterations!\n", "--- 348.9881076812744 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:34 2025\n", "Predicted HOMO: -9.84 eV , Predicted LUMO 2.54 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.087 eV | Occ = 1.000\n", "Energy = -277.053 eV | Occ = 1.000\n", "Energy = -21.013 eV | Occ = 1.000\n", "Energy = -17.281 eV | Occ = 0.999\n", "Energy = -12.401 eV | Occ = 0.999\n", "Energy = -12.401 eV | Occ = 0.999\n", "Energy = -10.098 eV | Occ = 0.984\n", "Energy = -9.844 eV | Occ = 0.941\n", "Energy = -9.844 eV | Occ = 0.941\n", "Energy = 2.552 eV | Occ = 0.008\n", "Energy = 4.261 eV | Occ = 0.014\n", "Energy = 4.407 eV | Occ = 0.002\n", "Energy = 4.407 eV | Occ = 0.002\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 4.839 eV | Occ = 0.004\n", "Energy = 5.940 eV | Occ = 0.006\n", "Energy = 13.389 eV | Occ = 0.002\n", "Energy = 14.203 eV | Occ = 0.001\n", "Energy = 14.203 eV | Occ = 0.001\n", "Energy = 15.995 eV | Occ = 0.004\n", "Energy = 15.995 eV | Occ = 0.004\n", "Energy = 17.581 eV | Occ = 0.005\n", "Energy = 23.502 eV | Occ = 0.002\n", "Energy = 23.502 eV | Occ = 0.002\n", "Energy = 23.917 eV | Occ = 0.001\n", "Energy = 24.364 eV | Occ = 0.001\n", "Energy = 24.364 eV | Occ = 0.001\n", "Energy = 26.389 eV | Occ = 0.005\n", "Energy = 28.773 eV | Occ = 0.011\n", "Energy = 35.450 eV | Occ = 0.000\n", "Energy = 35.451 eV | Occ = 0.000\n", "Energy = 38.680 eV | Occ = 0.027\n", "Energy = 45.471 eV | Occ = 0.000\n", "Energy = 45.471 eV | Occ = 0.000\n", "Energy = 50.434 eV | Occ = 0.000\n", "Energy = 55.454 eV | Occ = 0.000\n", "Energy = 55.511 eV | Occ = 0.000\n", "Energy = 56.460 eV | Occ = 0.000\n", "Energy = 56.460 eV | Occ = 0.000\n", "Energy = 56.613 eV | Occ = 0.000\n", "Energy = 56.613 eV | Occ = 0.000\n", "Energy = 62.175 eV | Occ = 0.000\n", "Energy = 62.175 eV | Occ = 0.000\n", "Energy = 63.147 eV | Occ = 0.002\n", "Energy = 68.087 eV | Occ = 0.000\n", "Energy = 68.087 eV | Occ = 0.000\n", "Energy = 72.826 eV | Occ = 0.000\n", "Energy = 74.150 eV | Occ = 0.000\n", "Energy = 77.141 eV | Occ = 0.000\n", "Energy = 77.141 eV | Occ = 0.000\n", "Energy = 80.343 eV | Occ = 0.000\n", "Energy = 80.344 eV | Occ = 0.000\n", "Energy = 87.357 eV | Occ = 0.000\n", "Energy = 89.826 eV | Occ = 0.000\n", "Energy = 92.461 eV | Occ = 0.001\n", "Energy = 92.461 eV | Occ = 0.000\n", "Energy = 96.764 eV | Occ = 0.001\n", "Energy = 96.765 eV | Occ = 0.000\n", "Energy = 117.335 eV | Occ = 0.003\n", "Energy = 124.239 eV | Occ = 0.004\n", "=========================\n", "E-field set to 63.14046248173456 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:34 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 4.12E-03 | RMSDP: 9.55E-04\n", "SCF energy: -79.49213116092166\n", "Energy difference is: -4.150E-04\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 3.36E-03 | RMSDP: 7.88E-04\n", "SCF energy: -79.49245746970156\n", "Energy difference is: -3.263E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 2.76E-03 | RMSDP: 6.70E-04\n", "SCF energy: -79.49273100159223\n", "Energy difference is: -2.735E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 2.26E-03 | RMSDP: 5.37E-04\n", "SCF energy: -79.49288857079617\n", "Energy difference is: -1.576E-04\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 43.63282132+5.08589403e-13j -29.20834984-5.33676522e-13j\n", " -42.53188506-1.79716462e-13j 29.10741359+2.04803581e-13j]\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 1.97E-03 | RMSDP: 4.92E-04\n", "SCF energy: -79.49376843214287\n", "Energy difference is: -8.799E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 2.21E-04 | RMSDP: 8.52E-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.49375923992176\n", "Energy difference is: 9.192E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 321.6374146938324 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:39 2025\n", "Predicted HOMO: -9.41 eV , Predicted LUMO 2.92 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.586 eV | Occ = 1.000\n", "Energy = -276.580 eV | Occ = 1.000\n", "Energy = -20.539 eV | Occ = 1.000\n", "Energy = -16.808 eV | Occ = 0.999\n", "Energy = -11.940 eV | Occ = 0.999\n", "Energy = -11.940 eV | Occ = 0.999\n", "Energy = -9.623 eV | Occ = 0.978\n", "Energy = -9.405 eV | Occ = 0.960\n", "Energy = -9.405 eV | Occ = 0.960\n", "Energy = 2.919 eV | Occ = 0.008\n", "Energy = 4.524 eV | Occ = 0.014\n", "Energy = 4.797 eV | Occ = 0.002\n", "Energy = 4.797 eV | Occ = 0.002\n", "Energy = 5.224 eV | Occ = 0.004\n", "Energy = 5.224 eV | Occ = 0.004\n", "Energy = 6.377 eV | Occ = 0.006\n", "Energy = 13.806 eV | Occ = 0.002\n", "Energy = 14.644 eV | Occ = 0.001\n", "Energy = 14.644 eV | Occ = 0.001\n", "Energy = 16.423 eV | Occ = 0.004\n", "Energy = 16.423 eV | Occ = 0.004\n", "Energy = 17.994 eV | Occ = 0.005\n", "Energy = 23.932 eV | Occ = 0.002\n", "Energy = 23.932 eV | Occ = 0.002\n", "Energy = 24.360 eV | Occ = 0.001\n", "Energy = 24.808 eV | Occ = 0.001\n", "Energy = 24.808 eV | Occ = 0.001\n", "Energy = 26.687 eV | Occ = 0.006\n", "Energy = 29.225 eV | Occ = 0.011\n", "Energy = 35.929 eV | Occ = 0.000\n", "Energy = 35.930 eV | Occ = 0.000\n", "Energy = 39.291 eV | Occ = 0.026\n", "Energy = 45.944 eV | Occ = 0.000\n", "Energy = 45.945 eV | Occ = 0.000\n", "Energy = 50.903 eV | Occ = 0.000\n", "Energy = 55.941 eV | Occ = 0.000\n", "Energy = 55.963 eV | Occ = 0.000\n", "Energy = 56.934 eV | Occ = 0.000\n", "Energy = 56.935 eV | Occ = 0.000\n", "Energy = 57.082 eV | Occ = 0.000\n", "Energy = 57.082 eV | Occ = 0.000\n", "Energy = 62.641 eV | Occ = 0.000\n", "Energy = 62.641 eV | Occ = 0.000\n", "Energy = 63.677 eV | Occ = 0.002\n", "Energy = 68.557 eV | Occ = 0.000\n", "Energy = 68.557 eV | Occ = 0.000\n", "Energy = 73.292 eV | Occ = 0.000\n", "Energy = 74.621 eV | Occ = 0.000\n", "Energy = 77.612 eV | Occ = 0.000\n", "Energy = 77.612 eV | Occ = 0.000\n", "Energy = 80.814 eV | Occ = 0.000\n", "Energy = 80.814 eV | Occ = 0.000\n", "Energy = 87.830 eV | Occ = 0.000\n", "Energy = 90.298 eV | Occ = 0.000\n", "Energy = 92.936 eV | Occ = 0.001\n", "Energy = 92.936 eV | Occ = 0.000\n", "Energy = 97.240 eV | Occ = 0.001\n", "Energy = 97.240 eV | Occ = 0.000\n", "Energy = 117.812 eV | Occ = 0.003\n", "Energy = 124.741 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.310106684281987 eV, Transmission= 0.15190265481434923\n", "Energy: -9.320106684281987 eV, Transmission= 0.15169236534276115\n", "Energy: -9.330106684281986 eV, Transmission= 0.15148245865529433\n", "Energy: -9.340106684281986 eV, Transmission= 0.1512729338056847\n", "Energy: -9.350106684281986 eV, Transmission= 0.15106378984108207\n", "Energy: -9.360106684281986 eV, Transmission= 0.15085502580153143\n", "Energy: -9.370106684281986 eV, Transmission= 0.1506466407194409\n", "Energy: -9.380106684281985 eV, Transmission= 0.15043863361894141\n", "Energy: -9.390106684281985 eV, Transmission= 0.1502310035152706\n", "Energy: -9.400106684281985 eV, Transmission= 0.15002374941404953\n", "Energy: -9.410106684281985 eV, Transmission= 0.14981687031052712\n", "Energy: -9.420106684281984 eV, Transmission= 0.1496103651887486\n", "Energy: -9.430106684281984 eV, Transmission= 0.14940423302065703\n", "Energy: -9.440106684281984 eV, Transmission= 0.14919847276514164\n", "Energy: -9.450106684281984 eV, Transmission= 0.14899308336694322\n", "Energy: -9.460106684281984 eV, Transmission= 0.1487880637555353\n", "Energy: -9.470106684281983 eV, Transmission= 0.14858341284385385\n", "Energy: -9.480106684281983 eV, Transmission= 0.14837912952692245\n", "Energy: -9.490106684281983 eV, Transmission= 0.14817521268036166\n", "Energy: -9.500106684281983 eV, Transmission= 0.14797166115876095\n", "Energy: -9.510106684281983 eV, Transmission= 0.14776847379387092\n", "Energy: -9.520106684281982 eV, Transmission= 0.14756564939265587\n", "Energy: -9.530106684281982 eV, Transmission= 0.14736318673511967\n", "Energy: -9.540106684281982 eV, Transmission= 0.1471610845719303\n", "Energy: -9.550106684281982 eV, Transmission= 0.14695934162184096\n", "Energy: -9.560106684281982 eV, Transmission= 0.1467579565687863\n", "Energy: -9.570106684281981 eV, Transmission= 0.1465569280586881\n", "Energy: -9.580106684281981 eV, Transmission= 0.14635625469597824\n", "Energy: -9.59010668428198 eV, Transmission= 0.14615593503966706\n", "Energy: -9.60010668428198 eV, Transmission= 0.14595596759902082\n", "Energy: -9.61010668428198 eV, Transmission= 0.14575635082880356\n", "Energy: -9.62010668428198 eV, Transmission= 0.14555708312385368\n", "Energy: -9.63010668428198 eV, Transmission= 0.1453581628131691\n", "Energy: -9.64010668428198 eV, Transmission= 0.14515958815323338\n", "Energy: -9.65010668428198 eV, Transmission= 0.14496135732050283\n", "Energy: -9.66010668428198 eV, Transmission= 0.14476346840307713\n", "Energy: -9.67010668428198 eV, Transmission= 0.1445659193912481\n", "Energy: -9.680106684281979 eV, Transmission= 0.14436870816689315\n", "Energy: -9.690106684281979 eV, Transmission= 0.14417183249146434\n", "Energy: -9.700106684281979 eV, Transmission= 0.14397528999244857\n", "Energy: -9.710106684281978 eV, Transmission= 0.14377907814794286\n", "Energy: -9.720106684281978 eV, Transmission= 0.14358319426917232\n", "Energy: -9.730106684281978 eV, Transmission= 0.14338763548048844\n", "Energy: -9.740106684281978 eV, Transmission= 0.14319239869657713\n", "Energy: -9.750106684281977 eV, Transmission= 0.14299748059624426\n", "Energy: -9.760106684281977 eV, Transmission= 0.14280287759236662\n", "Energy: -9.770106684281977 eV, Transmission= 0.14260858579716648\n", "Energy: -9.780106684281977 eV, Transmission= 0.1424146009820799\n", "Energy: -9.790106684281977 eV, Transmission= 0.14222091853117774\n", "Energy: -9.800106684281976 eV, Transmission= 0.1420275333869262\n", "Energy: -9.310106684281987 eV, Transmission= 0.15159886061396743\n", "Energy: -9.320106684281987 eV, Transmission= 0.15138912330112977\n", "Energy: -9.330106684281986 eV, Transmission= 0.15117976734485877\n", "Energy: -9.340106684281986 eV, Transmission= 0.15097079178650608\n", "Energy: -9.350106684281986 eV, Transmission= 0.15076219565985027\n", "Energy: -9.360106684281986 eV, Transmission= 0.1505539779905687\n", "Energy: -9.370106684281986 eV, Transmission= 0.1503461377955756\n", "Energy: -9.380106684281985 eV, Transmission= 0.1501386740823446\n", "Energy: -9.390106684281985 eV, Transmission= 0.14993158584813104\n", "Energy: -9.400106684281985 eV, Transmission= 0.1497248720791942\n", "Energy: -9.410106684281985 eV, Transmission= 0.14951853174990135\n", "Energy: -9.420106684281984 eV, Transmission= 0.1493125638217587\n", "Energy: -9.430106684281984 eV, Transmission= 0.1491069672423907\n", "Energy: -9.440106684281984 eV, Transmission= 0.1489017409444298\n", "Energy: -9.450106684281984 eV, Transmission= 0.14869688384421165\n", "Energy: -9.460106684281984 eV, Transmission= 0.14849239484050733\n", "Energy: -9.470106684281983 eV, Transmission= 0.14828827281302265\n", "Energy: -9.480106684281983 eV, Transmission= 0.14808451662079603\n", "Energy: -9.490106684281983 eV, Transmission= 0.14788112510044488\n", "Energy: -9.500106684281983 eV, Transmission= 0.147678097064246\n", "Energy: -9.510106684281983 eV, Transmission= 0.1474754312979919\n", "Energy: -9.520106684281982 eV, Transmission= 0.14727312655871602\n", "Energy: -9.530106684281982 eV, Transmission= 0.14707118157209423\n", "Energy: -9.540106684281982 eV, Transmission= 0.14686959502964955\n", "Energy: -9.550106684281982 eV, Transmission= 0.14666836558562935\n", "Energy: -9.560106684281982 eV, Transmission= 0.1464674918535752\n", "Energy: -9.570106684281981 eV, Transmission= 0.14626697240250164\n", "Energy: -9.580106684281981 eV, Transmission= 0.146066805752675\n", "Energy: -9.59010668428198 eV, Transmission= 0.14586699037092715\n", "Energy: -9.60010668428198 eV, Transmission= 0.14566752466539598\n", "Energy: -9.61010668428198 eV, Transmission= 0.1454684069797425\n", "Energy: -9.62010668428198 eV, Transmission= 0.1452696355866058\n", "Energy: -9.63010668428198 eV, Transmission= 0.14507120868033035\n", "Energy: -9.64010668428198 eV, Transmission= 0.14487312436878094\n", "Energy: -9.65010668428198 eV, Transmission= 0.14467538066416868\n", "Energy: -9.66010668428198 eV, Transmission= 0.14447797547269728\n", "Energy: -9.67010668428198 eV, Transmission= 0.14428090658288528\n", "Energy: -9.680106684281979 eV, Transmission= 0.14408417165235515\n", "Energy: -9.690106684281979 eV, Transmission= 0.14388776819286303\n", "Energy: -9.700106684281979 eV, Transmission= 0.1436916935532496\n", "Energy: -9.710106684281978 eV, Transmission= 0.1434959449000394\n", "Energy: -9.720106684281978 eV, Transmission= 0.14330051919527745\n", "Energy: -9.730106684281978 eV, Transmission= 0.14310541317110062\n", "Energy: -9.740106684281978 eV, Transmission= 0.1429106233005598\n", "Energy: -9.750106684281977 eV, Transmission= 0.14271614576394295\n", "Energy: -9.760106684281977 eV, Transmission= 0.14252197640990882\n", "Energy: -9.770106684281977 eV, Transmission= 0.1423281107103781\n", "Energy: -9.780106684281977 eV, Transmission= 0.14213454370802495\n", "Energy: -9.790106684281977 eV, Transmission= 0.14194126995503167\n", "Energy: -9.800106684281976 eV, Transmission= 0.14174828344126222\n", "CALCULATED CURRENT Energy independent - -5.576869005421125e-06 A, Energy dependent - -5.565822362299003e-06 A\n", "SETTING VOLTAGE: -0.4 V\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:39 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.97\n", "MaxDP: 2.87E-03 | RMSDP: 1.08E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47301523786324\n", "Energy difference is: -9.158E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.67E-03 | RMSDP: 8.34E-04\n", "SCF energy: -79.47365426635078\n", "Energy difference is: -6.390E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.60E-03 | RMSDP: 6.80E-04\n", "SCF energy: -79.47396934248056\n", "Energy difference is: -3.151E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.99E-03 | RMSDP: 6.65E-04\n", "SCF energy: -79.47404927222512\n", "Energy difference is: -7.993E-05\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 61.18544749+5.85579939e-10j -78.58162627-8.64390727e-10j\n", " 20.58340439+3.71880246e-10j -2.18722561-9.30694578e-11j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.00E-03 | RMSDP: 6.66E-04\n", "SCF energy: -79.4744669482469\n", "Energy difference is: -4.177E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 1.14E-03 | RMSDP: 3.34E-04\n", "SCF energy: -79.47474541133559\n", "Energy difference is: -2.785E-04\n", "\n", "Iteration 6:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 6.99E-04 | RMSDP: 1.48E-04\n", "SCF energy: -79.47479509434592\n", "Energy difference is: -4.968E-05\n", "##########################################\n", "Convergence achieved after 6 iterations!\n", "--- 359.6148450374603 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:45 2025\n", "Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -277.035 eV | Occ = 1.000\n", "Energy = -277.017 eV | Occ = 1.000\n", "Energy = -20.964 eV | Occ = 1.000\n", "Energy = -17.231 eV | Occ = 0.999\n", "Energy = -12.353 eV | Occ = 0.999\n", "Energy = -12.353 eV | Occ = 0.999\n", "Energy = -10.050 eV | Occ = 0.983\n", "Energy = -9.798 eV | Occ = 0.946\n", "Energy = -9.798 eV | Occ = 0.946\n", "Energy = 2.593 eV | Occ = 0.008\n", "Energy = 4.301 eV | Occ = 0.014\n", "Energy = 4.449 eV | Occ = 0.002\n", "Energy = 4.449 eV | Occ = 0.002\n", "Energy = 4.880 eV | Occ = 0.004\n", "Energy = 4.880 eV | Occ = 0.004\n", "Energy = 5.985 eV | Occ = 0.006\n", "Energy = 13.433 eV | Occ = 0.002\n", "Energy = 14.250 eV | Occ = 0.001\n", "Energy = 14.250 eV | Occ = 0.001\n", "Energy = 16.040 eV | Occ = 0.004\n", "Energy = 16.040 eV | Occ = 0.004\n", "Energy = 17.625 eV | Occ = 0.005\n", "Energy = 23.547 eV | Occ = 0.002\n", "Energy = 23.547 eV | Occ = 0.002\n", "Energy = 23.966 eV | Occ = 0.001\n", "Energy = 24.410 eV | Occ = 0.001\n", "Energy = 24.410 eV | Occ = 0.001\n", "Energy = 26.436 eV | Occ = 0.005\n", "Energy = 28.818 eV | Occ = 0.011\n", "Energy = 35.500 eV | Occ = 0.000\n", "Energy = 35.500 eV | Occ = 0.000\n", "Energy = 38.727 eV | Occ = 0.027\n", "Energy = 45.520 eV | Occ = 0.000\n", "Energy = 45.520 eV | Occ = 0.000\n", "Energy = 50.482 eV | Occ = 0.000\n", "Energy = 55.510 eV | Occ = 0.000\n", "Energy = 55.556 eV | Occ = 0.000\n", "Energy = 56.510 eV | Occ = 0.000\n", "Energy = 56.511 eV | Occ = 0.000\n", "Energy = 56.661 eV | Occ = 0.000\n", "Energy = 56.661 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 62.225 eV | Occ = 0.000\n", "Energy = 63.195 eV | Occ = 0.002\n", "Energy = 68.136 eV | Occ = 0.000\n", "Energy = 68.136 eV | Occ = 0.000\n", "Energy = 72.876 eV | Occ = 0.000\n", "Energy = 74.199 eV | Occ = 0.000\n", "Energy = 77.191 eV | Occ = 0.000\n", "Energy = 77.191 eV | Occ = 0.000\n", "Energy = 80.393 eV | Occ = 0.000\n", "Energy = 80.393 eV | Occ = 0.000\n", "Energy = 87.407 eV | Occ = 0.000\n", "Energy = 89.876 eV | Occ = 0.000\n", "Energy = 92.510 eV | Occ = 0.001\n", "Energy = 92.511 eV | Occ = 0.000\n", "Energy = 96.814 eV | Occ = 0.001\n", "Energy = 96.814 eV | Occ = 0.000\n", "Energy = 117.382 eV | Occ = 0.003\n", "Energy = 124.286 eV | Occ = 0.004\n", "=========================\n", "E-field set to 50.51236998538764 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:45 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 3.89E-03 | RMSDP: 1.60E-03\n", "SCF energy: -79.49250445028147\n", "Energy difference is: 1.255E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 1.65E-03 | RMSDP: 4.11E-04\n", "SCF energy: -79.49226905695576\n", "Energy difference is: 2.354E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.03\n", "MaxDP: 1.24E-03 | RMSDP: 2.83E-04\n", "SCF energy: -79.49213990703417\n", "Energy difference is: 1.291E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.01E-03 | RMSDP: 2.26E-04\n", "SCF energy: -79.49205851973727\n", "Energy difference is: 8.139E-05\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 109.79802587-7.40248565e-11j -213.19796 +1.55108250e-10j\n", " 125.94311153-9.98617270e-11j -21.5431774 +1.87783331e-11j]\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 8.64E-04 | RMSDP: 1.94E-04\n", "SCF energy: -79.49162203382521\n", "Energy difference is: 4.365E-04\n", "##########################################\n", "Convergence achieved after 4 iterations!\n", "--- 331.66858434677124 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:49 2025\n", "Predicted HOMO: -9.46 eV , Predicted LUMO 2.88 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.645 eV | Occ = 1.000\n", "Energy = -276.640 eV | Occ = 1.000\n", "Energy = -20.589 eV | Occ = 1.000\n", "Energy = -16.856 eV | Occ = 0.999\n", "Energy = -11.986 eV | Occ = 0.999\n", "Energy = -11.986 eV | Occ = 0.999\n", "Energy = -9.673 eV | Occ = 0.978\n", "Energy = -9.450 eV | Occ = 0.957\n", "Energy = -9.450 eV | Occ = 0.957\n", "Energy = 2.883 eV | Occ = 0.008\n", "Energy = 4.488 eV | Occ = 0.014\n", "Energy = 4.760 eV | Occ = 0.002\n", "Energy = 4.760 eV | Occ = 0.002\n", "Energy = 5.187 eV | Occ = 0.004\n", "Energy = 5.187 eV | Occ = 0.004\n", "Energy = 6.334 eV | Occ = 0.006\n", "Energy = 13.764 eV | Occ = 0.002\n", "Energy = 14.601 eV | Occ = 0.001\n", "Energy = 14.601 eV | Occ = 0.001\n", "Energy = 16.380 eV | Occ = 0.004\n", "Energy = 16.380 eV | Occ = 0.004\n", "Energy = 17.948 eV | Occ = 0.005\n", "Energy = 23.890 eV | Occ = 0.002\n", "Energy = 23.890 eV | Occ = 0.002\n", "Energy = 24.315 eV | Occ = 0.001\n", "Energy = 24.765 eV | Occ = 0.001\n", "Energy = 24.765 eV | Occ = 0.001\n", "Energy = 26.644 eV | Occ = 0.006\n", "Energy = 29.183 eV | Occ = 0.011\n", "Energy = 35.880 eV | Occ = 0.000\n", "Energy = 35.880 eV | Occ = 0.000\n", "Energy = 39.249 eV | Occ = 0.026\n", "Energy = 45.897 eV | Occ = 0.000\n", "Energy = 45.897 eV | Occ = 0.000\n", "Energy = 50.854 eV | Occ = 0.000\n", "Energy = 55.897 eV | Occ = 0.000\n", "Energy = 55.919 eV | Occ = 0.000\n", "Energy = 56.888 eV | Occ = 0.000\n", "Energy = 56.888 eV | Occ = 0.000\n", "Energy = 57.035 eV | Occ = 0.000\n", "Energy = 57.035 eV | Occ = 0.000\n", "Energy = 62.596 eV | Occ = 0.000\n", "Energy = 62.597 eV | Occ = 0.000\n", "Energy = 63.630 eV | Occ = 0.002\n", "Energy = 68.510 eV | Occ = 0.000\n", "Energy = 68.510 eV | Occ = 0.000\n", "Energy = 73.247 eV | Occ = 0.000\n", "Energy = 74.574 eV | Occ = 0.000\n", "Energy = 77.566 eV | Occ = 0.000\n", "Energy = 77.566 eV | Occ = 0.000\n", "Energy = 80.767 eV | Occ = 0.000\n", "Energy = 80.767 eV | Occ = 0.000\n", "Energy = 87.784 eV | Occ = 0.000\n", "Energy = 90.251 eV | Occ = 0.000\n", "Energy = 92.888 eV | Occ = 0.001\n", "Energy = 92.889 eV | Occ = 0.000\n", "Energy = 97.192 eV | Occ = 0.001\n", "Energy = 97.192 eV | Occ = 0.000\n", "Energy = 117.760 eV | Occ = 0.003\n", "Energy = 124.689 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.360106684281988 eV, Transmission= 0.15082255135514616\n", "Energy: -9.370106684281987 eV, Transmission= 0.15061422530161037\n", "Energy: -9.380106684281987 eV, Transmission= 0.15040627707458593\n", "Energy: -9.390106684281987 eV, Transmission= 0.15019870568779436\n", "Energy: -9.400106684281987 eV, Transmission= 0.14999151014523462\n", "Energy: -9.410106684281986 eV, Transmission= 0.14978468944039053\n", "Energy: -9.420106684281986 eV, Transmission= 0.1495782425554189\n", "Energy: -9.430106684281986 eV, Transmission= 0.1493721684602071\n", "Energy: -9.440106684281986 eV, Transmission= 0.1491664661114318\n", "Energy: -9.450106684281986 eV, Transmission= 0.14896113445144843\n", "Energy: -9.460106684281985 eV, Transmission= 0.14875617240712388\n", "Energy: -9.470106684281985 eV, Transmission= 0.14855157888858928\n", "Energy: -9.480106684281985 eV, Transmission= 0.14834735278784233\n", "Energy: -9.490106684281985 eV, Transmission= 0.14814349297719984\n", "Energy: -9.500106684281985 eV, Transmission= 0.14793999830768673\n", "Energy: -9.510106684281984 eV, Transmission= 0.14773686760716767\n", "Energy: -9.520106684281984 eV, Transmission= 0.14753409967839412\n", "Energy: -9.530106684281984 eV, Transmission= 0.14733169329678644\n", "Energy: -9.540106684281984 eV, Transmission= 0.1471296472080296\n", "Energy: -9.550106684281984 eV, Transmission= 0.14692796012543638\n", "Energy: -9.560106684281983 eV, Transmission= 0.14672663072701383\n", "Energy: -9.570106684281983 eV, Transmission= 0.14652565765221115\n", "Energy: -9.580106684281983 eV, Transmission= 0.14632503949837147\n", "Energy: -9.590106684281983 eV, Transmission= 0.14612477481675806\n", "Energy: -9.600106684281982 eV, Transmission= 0.1459248621081571\n", "Energy: -9.610106684281982 eV, Transmission= 0.14572529981800625\n", "Energy: -9.620106684281982 eV, Transmission= 0.1455260863309076\n", "Energy: -9.630106684281982 eV, Transmission= 0.1453272199645779\n", "Energy: -9.640106684281982 eV, Transmission= 0.1451286989630849\n", "Energy: -9.650106684281981 eV, Transmission= 0.1449305214891705\n", "Energy: -9.660106684281981 eV, Transmission= 0.1447326856157626\n", "Energy: -9.670106684281981 eV, Transmission= 0.14453518931636164\n", "Energy: -9.68010668428198 eV, Transmission= 0.14433803045419646\n", "Energy: -9.69010668428198 eV, Transmission= 0.14414120677000078\n", "Energy: -9.70010668428198 eV, Transmission= 0.14394471586817437\n", "Energy: -9.71010668428198 eV, Transmission= 0.14374855520105623\n", "Energy: -9.72010668428198 eV, Transmission= 0.14355272205103342\n", "Energy: -9.73010668428198 eV, Transmission= 0.14335721351016684\n", "Energy: -9.74010668428198 eV, Transmission= 0.14316202645681492\n", "Energy: -9.75010668428198 eV, Transmission= 0.14296715752891206\n", "Energy: -9.360106684281988 eV, Transmission= 0.1505872761244454\n", "Energy: -9.370106684281987 eV, Transmission= 0.15037937578917407\n", "Energy: -9.380106684281987 eV, Transmission= 0.15017185210487474\n", "Energy: -9.390106684281987 eV, Transmission= 0.14996470407101226\n", "Energy: -9.400106684281987 eV, Transmission= 0.14975793067620208\n", "Energy: -9.410106684281986 eV, Transmission= 0.14955153089738105\n", "Energy: -9.420106684281986 eV, Transmission= 0.1493455036987938\n", "Energy: -9.430106684281986 eV, Transmission= 0.14913984803105707\n", "Energy: -9.440106684281986 eV, Transmission= 0.148934562830008\n", "Energy: -9.450106684281986 eV, Transmission= 0.14872964701544755\n", "Energy: -9.460106684281985 eV, Transmission= 0.14852509948992043\n", "Energy: -9.470106684281985 eV, Transmission= 0.1483209191371908\n", "Energy: -9.480106684281985 eV, Transmission= 0.14811710482070875\n", "Energy: -9.490106684281985 eV, Transmission= 0.147913655381856\n", "Energy: -9.500106684281985 eV, Transmission= 0.14771056963809592\n", "Energy: -9.510106684281984 eV, Transmission= 0.14750784638085865\n", "Energy: -9.520106684281984 eV, Transmission= 0.14730548437330093\n", "Energy: -9.530106684281984 eV, Transmission= 0.1471034823477579\n", "Energy: -9.540106684281984 eV, Transmission= 0.14690183900301165\n", "Energy: -9.550106684281984 eV, Transmission= 0.14670055300123888\n", "Energy: -9.560106684281983 eV, Transmission= 0.14649962296462513\n", "Energy: -9.570106684281983 eV, Transmission= 0.14629904747165068\n", "Energy: -9.580106684281983 eV, Transmission= 0.14609882505293467\n", "Energy: -9.590106684281983 eV, Transmission= 0.14589895418665566\n", "Energy: -9.600106684281982 eV, Transmission= 0.1456994332934365\n", "Energy: -9.610106684281982 eV, Transmission= 0.14550026073062933\n", "Energy: -9.620106684281982 eV, Transmission= 0.14530143478598204\n", "Energy: -9.630106684281982 eV, Transmission= 0.14510295367047016\n", "Energy: -9.640106684281982 eV, Transmission= 0.14490481551036677\n", "Energy: -9.650106684281981 eV, Transmission= 0.14470701833822622\n", "Energy: -9.660106684281981 eV, Transmission= 0.14450956008281338\n", "Energy: -9.670106684281981 eV, Transmission= 0.14431243855771142\n", "Energy: -9.68010668428198 eV, Transmission= 0.14411565144843613\n", "Energy: -9.69010668428198 eV, Transmission= 0.14391919629782818\n", "Energy: -9.70010668428198 eV, Transmission= 0.14372307048949176\n", "Energy: -9.71010668428198 eV, Transmission= 0.14352727122885728\n", "Energy: -9.72010668428198 eV, Transmission= 0.14333179552165842\n", "Energy: -9.73010668428198 eV, Transmission= 0.1431366401491789\n", "Energy: -9.74010668428198 eV, Transmission= 0.14294180163989495\n", "Energy: -9.75010668428198 eV, Transmission= 0.14274727623679268\n", "CALCULATED CURRENT Energy independent - -4.4373913831590235e-06 A, Energy dependent - -4.430522240908899e-06 A\n", "SETTING VOLTAGE: -0.30000000000000004 V\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:49 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 3.06E-03 | RMSDP: 1.03E-03\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47563002590203\n", "Energy difference is: -8.349E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.32E-03 | RMSDP: 8.56E-04\n", "SCF energy: -79.47622494161249\n", "Energy difference is: -5.949E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.18E-03 | RMSDP: 7.60E-04\n", "SCF energy: -79.47655301681796\n", "Energy difference is: -3.281E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.58E-03 | RMSDP: 7.52E-04\n", "SCF energy: -79.47667228313517\n", "Energy difference is: -1.193E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 91.87728351+2.27450833e-09j -142.62214901-3.91811217e-09j\n", " 63.14228286+2.19974744e-09j -11.39741735-5.56143594e-10j]\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 5.64E-03 | RMSDP: 7.57E-04\n", "SCF energy: -79.47731626512594\n", "Energy difference is: -6.440E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.98\n", "MaxDP: 4.58E-04 | RMSDP: 1.19E-04\n", "SCF energy: -79.47739944208301\n", "Energy difference is: -8.318E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 369.0072247982025 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:54 2025\n", "Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.988 eV | Occ = 1.000\n", "Energy = -276.958 eV | Occ = 1.000\n", "Energy = -20.914 eV | Occ = 1.000\n", "Energy = -17.181 eV | Occ = 0.999\n", "Energy = -12.304 eV | Occ = 0.999\n", "Energy = -12.304 eV | Occ = 0.999\n", "Energy = -9.999 eV | Occ = 0.982\n", "Energy = -9.752 eV | Occ = 0.949\n", "Energy = -9.752 eV | Occ = 0.949\n", "Energy = 2.633 eV | Occ = 0.008\n", "Energy = 4.341 eV | Occ = 0.014\n", "Energy = 4.490 eV | Occ = 0.002\n", "Energy = 4.490 eV | Occ = 0.002\n", "Energy = 4.921 eV | Occ = 0.004\n", "Energy = 4.921 eV | Occ = 0.004\n", "Energy = 6.031 eV | Occ = 0.006\n", "Energy = 13.477 eV | Occ = 0.002\n", "Energy = 14.297 eV | Occ = 0.001\n", "Energy = 14.297 eV | Occ = 0.001\n", "Energy = 16.085 eV | Occ = 0.004\n", "Energy = 16.085 eV | Occ = 0.004\n", "Energy = 17.671 eV | Occ = 0.005\n", "Energy = 23.592 eV | Occ = 0.002\n", "Energy = 23.592 eV | Occ = 0.002\n", "Energy = 24.015 eV | Occ = 0.001\n", "Energy = 24.457 eV | Occ = 0.001\n", "Energy = 24.457 eV | Occ = 0.001\n", "Energy = 26.482 eV | Occ = 0.005\n", "Energy = 28.862 eV | Occ = 0.011\n", "Energy = 35.550 eV | Occ = 0.000\n", "Energy = 35.551 eV | Occ = 0.000\n", "Energy = 38.773 eV | Occ = 0.027\n", "Energy = 45.570 eV | Occ = 0.000\n", "Energy = 45.570 eV | Occ = 0.000\n", "Energy = 50.531 eV | Occ = 0.000\n", "Energy = 55.560 eV | Occ = 0.000\n", "Energy = 55.605 eV | Occ = 0.000\n", "Energy = 56.560 eV | Occ = 0.000\n", "Energy = 56.561 eV | Occ = 0.000\n", "Energy = 56.711 eV | Occ = 0.000\n", "Energy = 56.711 eV | Occ = 0.000\n", "Energy = 62.274 eV | Occ = 0.000\n", "Energy = 62.274 eV | Occ = 0.000\n", "Energy = 63.243 eV | Occ = 0.002\n", "Energy = 68.186 eV | Occ = 0.000\n", "Energy = 68.186 eV | Occ = 0.000\n", "Energy = 72.925 eV | Occ = 0.000\n", "Energy = 74.249 eV | Occ = 0.000\n", "Energy = 77.241 eV | Occ = 0.000\n", "Energy = 77.241 eV | Occ = 0.000\n", "Energy = 80.443 eV | Occ = 0.000\n", "Energy = 80.443 eV | Occ = 0.000\n", "Energy = 87.457 eV | Occ = 0.000\n", "Energy = 89.926 eV | Occ = 0.000\n", "Energy = 92.561 eV | Occ = 0.001\n", "Energy = 92.561 eV | Occ = 0.000\n", "Energy = 96.864 eV | Occ = 0.001\n", "Energy = 96.864 eV | Occ = 0.000\n", "Energy = 117.433 eV | Occ = 0.003\n", "Energy = 124.336 eV | Occ = 0.004\n", "=========================\n", "E-field set to 37.88427748904074 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:54 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 3.92E-03 | RMSDP: 1.57E-03\n", "SCF energy: -79.49042059111157\n", "Energy difference is: 1.201E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.90E-03 | RMSDP: 4.62E-04\n", "SCF energy: -79.49019446260802\n", "Energy difference is: 2.261E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.50E-03 | RMSDP: 3.43E-04\n", "SCF energy: -79.4900734848391\n", "Energy difference is: 1.210E-04\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.28E-03 | RMSDP: 2.89E-04\n", "SCF energy: -79.49000072797614\n", "Energy difference is: 7.276E-05\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 67.14883084-7.97205448e-12j -101.6749186 +1.75928210e-11j\n", " 35.36883911-1.20869661e-11j 0.15724865+2.46619960e-12j]\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.14E-03 | RMSDP: 2.60E-04\n", "SCF energy: -79.48951667206555\n", "Energy difference is: 4.841E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.02\n", "MaxDP: 1.03E-04 | RMSDP: 4.29E-05\n", "SCF energy: -79.48955236897034\n", "Energy difference is: -3.570E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 341.755663394928 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:55:59 2025\n", "Predicted HOMO: -9.50 eV , Predicted LUMO 2.84 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.691 eV | Occ = 1.000\n", "Energy = -276.686 eV | Occ = 1.000\n", "Energy = -20.643 eV | Occ = 1.000\n", "Energy = -16.912 eV | Occ = 0.999\n", "Energy = -12.041 eV | Occ = 0.999\n", "Energy = -12.041 eV | Occ = 0.999\n", "Energy = -9.726 eV | Occ = 0.978\n", "Energy = -9.503 eV | Occ = 0.958\n", "Energy = -9.503 eV | Occ = 0.958\n", "Energy = 2.836 eV | Occ = 0.008\n", "Energy = 4.442 eV | Occ = 0.014\n", "Energy = 4.712 eV | Occ = 0.002\n", "Energy = 4.712 eV | Occ = 0.002\n", "Energy = 5.138 eV | Occ = 0.004\n", "Energy = 5.138 eV | Occ = 0.004\n", "Energy = 6.282 eV | Occ = 0.006\n", "Energy = 13.714 eV | Occ = 0.002\n", "Energy = 14.547 eV | Occ = 0.001\n", "Energy = 14.547 eV | Occ = 0.001\n", "Energy = 16.329 eV | Occ = 0.004\n", "Energy = 16.329 eV | Occ = 0.004\n", "Energy = 17.898 eV | Occ = 0.005\n", "Energy = 23.839 eV | Occ = 0.002\n", "Energy = 23.839 eV | Occ = 0.002\n", "Energy = 24.259 eV | Occ = 0.001\n", "Energy = 24.711 eV | Occ = 0.001\n", "Energy = 24.711 eV | Occ = 0.001\n", "Energy = 26.591 eV | Occ = 0.006\n", "Energy = 29.132 eV | Occ = 0.011\n", "Energy = 35.824 eV | Occ = 0.000\n", "Energy = 35.824 eV | Occ = 0.000\n", "Energy = 39.195 eV | Occ = 0.026\n", "Energy = 45.840 eV | Occ = 0.000\n", "Energy = 45.840 eV | Occ = 0.000\n", "Energy = 50.799 eV | Occ = 0.000\n", "Energy = 55.838 eV | Occ = 0.000\n", "Energy = 55.860 eV | Occ = 0.000\n", "Energy = 56.831 eV | Occ = 0.000\n", "Energy = 56.831 eV | Occ = 0.000\n", "Energy = 56.978 eV | Occ = 0.000\n", "Energy = 56.979 eV | Occ = 0.000\n", "Energy = 62.539 eV | Occ = 0.000\n", "Energy = 62.539 eV | Occ = 0.000\n", "Energy = 63.575 eV | Occ = 0.002\n", "Energy = 68.453 eV | Occ = 0.000\n", "Energy = 68.453 eV | Occ = 0.000\n", "Energy = 73.190 eV | Occ = 0.000\n", "Energy = 74.517 eV | Occ = 0.000\n", "Energy = 77.509 eV | Occ = 0.000\n", "Energy = 77.509 eV | Occ = 0.000\n", "Energy = 80.711 eV | Occ = 0.000\n", "Energy = 80.711 eV | Occ = 0.000\n", "Energy = 87.726 eV | Occ = 0.000\n", "Energy = 90.194 eV | Occ = 0.000\n", "Energy = 92.832 eV | Occ = 0.001\n", "Energy = 92.832 eV | Occ = 0.000\n", "Energy = 97.135 eV | Occ = 0.001\n", "Energy = 97.136 eV | Occ = 0.000\n", "Energy = 117.708 eV | Occ = 0.003\n", "Energy = 124.637 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.410106684281986 eV, Transmission= 0.14975314784228277\n", "Energy: -9.420106684281986 eV, Transmission= 0.14954675777801119\n", "Energy: -9.430106684281986 eV, Transmission= 0.14934074033474704\n", "Energy: -9.440106684281986 eV, Transmission= 0.14913509446646095\n", "Energy: -9.450106684281986 eV, Transmission= 0.1489298191125774\n", "Energy: -9.460106684281985 eV, Transmission= 0.1487249131968013\n", "Energy: -9.470106684281985 eV, Transmission= 0.1485203756258614\n", "Energy: -9.480106684281985 eV, Transmission= 0.1483162052880322\n", "Energy: -9.490106684281985 eV, Transmission= 0.14811240105162765\n", "Energy: -9.500106684281985 eV, Transmission= 0.1479089617633199\n", "Energy: -9.510106684281984 eV, Transmission= 0.14770588624625425\n", "Energy: -9.520106684281984 eV, Transmission= 0.14750317329805665\n", "Energy: -9.530106684281984 eV, Transmission= 0.14730082168857747\n", "Energy: -9.540106684281984 eV, Transmission= 0.14709883015742256\n", "Energy: -9.550106684281984 eV, Transmission= 0.1468971974113073\n", "Energy: -9.560106684281983 eV, Transmission= 0.14669592212101992\n", "Energy: -9.570106684281983 eV, Transmission= 0.14649500291814113\n", "Energy: -9.580106684281983 eV, Transmission= 0.14629443839140444\n", "Energy: -9.590106684281983 eV, Transmission= 0.14609422708266148\n", "Energy: -9.600106684281982 eV, Transmission= 0.14589436748236476\n", "Energy: -9.610106684281982 eV, Transmission= 0.14569485802461316\n", "Energy: -9.620106684281982 eV, Transmission= 0.14549569708155066\n", "Energy: -9.630106684281982 eV, Transmission= 0.14529688295720014\n", "Energy: -9.640106684281982 eV, Transmission= 0.14509841388047326\n", "Energy: -9.650106684281981 eV, Transmission= 0.14490028799744534\n", "Energy: -9.660106684281981 eV, Transmission= 0.14470250336256943\n", "Energy: -9.670106684281981 eV, Transmission= 0.14450505792887083\n", "Energy: -9.68010668428198 eV, Transmission= 0.1443079495368605\n", "Energy: -9.69010668428198 eV, Transmission= 0.1441111759020139\n", "Energy: -9.70010668428198 eV, Transmission= 0.1439147346005526\n", "Energy: -9.71010668428198 eV, Transmission= 0.1437186230533804\n", "Energy: -9.410106684281986 eV, Transmission= 0.1495826619270535\n", "Energy: -9.420106684281986 eV, Transmission= 0.14937657869229704\n", "Energy: -9.430106684281986 eV, Transmission= 0.14917086715612055\n", "Energy: -9.440106684281986 eV, Transmission= 0.1489655262570864\n", "Energy: -9.450106684281986 eV, Transmission= 0.14876055491801649\n", "Energy: -9.460106684281985 eV, Transmission= 0.14855595204464983\n", "Energy: -9.470106684281985 eV, Transmission= 0.14835171652426118\n", "Energy: -9.480106684281985 eV, Transmission= 0.14814784722406918\n", "Energy: -9.490106684281985 eV, Transmission= 0.14794434298956818\n", "Energy: -9.500106684281985 eV, Transmission= 0.14774120264266108\n", "Energy: -9.510106684281984 eV, Transmission= 0.14753842497961792\n", "Energy: -9.520106684281984 eV, Transmission= 0.1473360087688444\n", "Energy: -9.530106684281984 eV, Transmission= 0.14713395274840155\n", "Energy: -9.540106684281984 eV, Transmission= 0.1469322556232989\n", "Energy: -9.550106684281984 eV, Transmission= 0.1467309160625141\n", "Energy: -9.560106684281983 eV, Transmission= 0.14652993269564765\n", "Energy: -9.570106684281983 eV, Transmission= 0.1463293041092947\n", "Energy: -9.580106684281983 eV, Transmission= 0.14612902884295748\n", "Energy: -9.590106684281983 eV, Transmission= 0.1459291053845562\n", "Energy: -9.600106684281982 eV, Transmission= 0.1457295321653861\n", "Energy: -9.610106684281982 eV, Transmission= 0.14553030755455792\n", "Energy: -9.620106684281982 eV, Transmission= 0.14533142985273245\n", "Energy: -9.630106684281982 eV, Transmission= 0.1451328972851606\n", "Energy: -9.640106684281982 eV, Transmission= 0.14493470799383995\n", "Energy: -9.650106684281981 eV, Transmission= 0.14473686002876054\n", "Energy: -9.660106684281981 eV, Transmission= 0.14453935133797377\n", "Energy: -9.670106684281981 eV, Transmission= 0.14434217975650027\n", "Energy: -9.68010668428198 eV, Transmission= 0.14414534299367895\n", "Energy: -9.69010668428198 eV, Transmission= 0.14394883861893137\n", "Energy: -9.70010668428198 eV, Transmission= 0.14375266404551926\n", "Energy: -9.71010668428198 eV, Transmission= 0.1435568165121011\n", "CALCULATED CURRENT Energy independent - -3.410110645437839e-06 A, Energy dependent - -3.4062512011264965e-06 A\n", "SETTING VOLTAGE: -0.20000000000000007 V\n", "E-field set to 25.256184992693836 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:55:59 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 2.49E-03 | RMSDP: 9.20E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.47814091526962\n", "Energy difference is: -7.415E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.57E-03 | RMSDP: 7.56E-04\n", "SCF energy: -79.47868137575779\n", "Energy difference is: -5.405E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.35E-03 | RMSDP: 6.66E-04\n", "SCF energy: -79.47901230855551\n", "Energy difference is: -3.309E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.77E-03 | RMSDP: 6.49E-04\n", "SCF energy: -79.47917182602185\n", "Energy difference is: -1.595E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 119.43579959+2.83674560e-09j -214.89486736-5.53458208e-09j\n", " 121.45291307+3.60465210e-09j -24.9938453 -9.06815623e-10j]\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.91E-03 | RMSDP: 6.56E-04\n", "SCF energy: -79.4796534814152\n", "Energy difference is: -4.817E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 7.45E-04 | RMSDP: 2.04E-04\n", "SCF energy: -79.47981313642116\n", "Energy difference is: -1.597E-04\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 378.703843832016 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:04 2025\n", "Predicted HOMO: -9.71 eV , Predicted LUMO 2.66 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.932 eV | Occ = 1.000\n", "Energy = -276.923 eV | Occ = 1.000\n", "Energy = -20.869 eV | Occ = 1.000\n", "Energy = -17.135 eV | Occ = 0.999\n", "Energy = -12.260 eV | Occ = 0.999\n", "Energy = -12.260 eV | Occ = 0.999\n", "Energy = -9.953 eV | Occ = 0.981\n", "Energy = -9.710 eV | Occ = 0.954\n", "Energy = -9.710 eV | Occ = 0.954\n", "Energy = 2.670 eV | Occ = 0.008\n", "Energy = 4.377 eV | Occ = 0.014\n", "Energy = 4.528 eV | Occ = 0.002\n", "Energy = 4.528 eV | Occ = 0.002\n", "Energy = 4.959 eV | Occ = 0.004\n", "Energy = 4.959 eV | Occ = 0.004\n", "Energy = 6.073 eV | Occ = 0.006\n", "Energy = 13.517 eV | Occ = 0.002\n", "Energy = 14.340 eV | Occ = 0.001\n", "Energy = 14.340 eV | Occ = 0.001\n", "Energy = 16.126 eV | Occ = 0.004\n", "Energy = 16.126 eV | Occ = 0.004\n", "Energy = 17.712 eV | Occ = 0.005\n", "Energy = 23.634 eV | Occ = 0.002\n", "Energy = 23.634 eV | Occ = 0.002\n", "Energy = 24.060 eV | Occ = 0.001\n", "Energy = 24.500 eV | Occ = 0.001\n", "Energy = 24.500 eV | Occ = 0.001\n", "Energy = 26.524 eV | Occ = 0.005\n", "Energy = 28.903 eV | Occ = 0.011\n", "Energy = 35.596 eV | Occ = 0.000\n", "Energy = 35.597 eV | Occ = 0.000\n", "Energy = 38.815 eV | Occ = 0.027\n", "Energy = 45.616 eV | Occ = 0.000\n", "Energy = 45.616 eV | Occ = 0.000\n", "Energy = 50.576 eV | Occ = 0.000\n", "Energy = 55.612 eV | Occ = 0.000\n", "Energy = 55.646 eV | Occ = 0.000\n", "Energy = 56.607 eV | Occ = 0.000\n", "Energy = 56.607 eV | Occ = 0.000\n", "Energy = 56.756 eV | Occ = 0.000\n", "Energy = 56.756 eV | Occ = 0.000\n", "Energy = 62.319 eV | Occ = 0.000\n", "Energy = 62.319 eV | Occ = 0.000\n", "Energy = 63.288 eV | Occ = 0.002\n", "Energy = 68.231 eV | Occ = 0.000\n", "Energy = 68.231 eV | Occ = 0.000\n", "Energy = 72.971 eV | Occ = 0.000\n", "Energy = 74.294 eV | Occ = 0.000\n", "Energy = 77.287 eV | Occ = 0.000\n", "Energy = 77.287 eV | Occ = 0.000\n", "Energy = 80.488 eV | Occ = 0.000\n", "Energy = 80.488 eV | Occ = 0.000\n", "Energy = 87.503 eV | Occ = 0.000\n", "Energy = 89.972 eV | Occ = 0.000\n", "Energy = 92.607 eV | Occ = 0.001\n", "Energy = 92.607 eV | Occ = 0.000\n", "Energy = 96.910 eV | Occ = 0.001\n", "Energy = 96.911 eV | Occ = 0.000\n", "Energy = 117.477 eV | Occ = 0.003\n", "Energy = 124.381 eV | Occ = 0.004\n", "=========================\n", "E-field set to 25.256184992693836 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:56:04 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 4.31E-03 | RMSDP: 1.76E-03\n", "SCF energy: -79.48817729810649\n", "Energy difference is: 1.375E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.65E-03 | RMSDP: 3.96E-04\n", "SCF energy: -79.4880162260814\n", "Energy difference is: 1.611E-04\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.36E-03 | RMSDP: 3.15E-04\n", "SCF energy: -79.48792957615453\n", "Energy difference is: 8.665E-05\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.19E-03 | RMSDP: 2.77E-04\n", "SCF energy: -79.48787866321017\n", "Energy difference is: 5.091E-05\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 107.39416578-2.59656743e-11j -190.07120011+5.52377534e-11j\n", " 97.27776561-3.65387041e-11j -13.60073128+7.26662496e-12j]\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.09E-03 | RMSDP: 2.56E-04\n", "SCF energy: -79.48752306598044\n", "Energy difference is: 3.556E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 8.39E-05 | RMSDP: 3.31E-05\n", "SCF energy: -79.4875287922719\n", "Energy difference is: -5.726E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 351.3554964065552 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:09 2025\n", "Predicted HOMO: -9.55 eV , Predicted LUMO 2.80 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.738 eV | Occ = 1.000\n", "Energy = -276.732 eV | Occ = 1.000\n", "Energy = -20.691 eV | Occ = 1.000\n", "Energy = -16.959 eV | Occ = 0.999\n", "Energy = -12.087 eV | Occ = 0.999\n", "Energy = -12.087 eV | Occ = 0.999\n", "Energy = -9.772 eV | Occ = 0.978\n", "Energy = -9.547 eV | Occ = 0.956\n", "Energy = -9.547 eV | Occ = 0.956\n", "Energy = 2.798 eV | Occ = 0.008\n", "Energy = 4.404 eV | Occ = 0.014\n", "Energy = 4.672 eV | Occ = 0.002\n", "Energy = 4.672 eV | Occ = 0.002\n", "Energy = 5.099 eV | Occ = 0.004\n", "Energy = 5.099 eV | Occ = 0.004\n", "Energy = 6.239 eV | Occ = 0.006\n", "Energy = 13.672 eV | Occ = 0.002\n", "Energy = 14.503 eV | Occ = 0.001\n", "Energy = 14.503 eV | Occ = 0.001\n", "Energy = 16.286 eV | Occ = 0.004\n", "Energy = 16.286 eV | Occ = 0.004\n", "Energy = 17.855 eV | Occ = 0.005\n", "Energy = 23.796 eV | Occ = 0.002\n", "Energy = 23.796 eV | Occ = 0.002\n", "Energy = 24.214 eV | Occ = 0.001\n", "Energy = 24.667 eV | Occ = 0.001\n", "Energy = 24.667 eV | Occ = 0.001\n", "Energy = 26.548 eV | Occ = 0.006\n", "Energy = 29.090 eV | Occ = 0.011\n", "Energy = 35.776 eV | Occ = 0.000\n", "Energy = 35.776 eV | Occ = 0.000\n", "Energy = 39.151 eV | Occ = 0.026\n", "Energy = 45.793 eV | Occ = 0.000\n", "Energy = 45.793 eV | Occ = 0.000\n", "Energy = 50.753 eV | Occ = 0.000\n", "Energy = 55.792 eV | Occ = 0.000\n", "Energy = 55.814 eV | Occ = 0.000\n", "Energy = 56.784 eV | Occ = 0.000\n", "Energy = 56.785 eV | Occ = 0.000\n", "Energy = 56.931 eV | Occ = 0.000\n", "Energy = 56.932 eV | Occ = 0.000\n", "Energy = 62.492 eV | Occ = 0.000\n", "Energy = 62.492 eV | Occ = 0.000\n", "Energy = 63.529 eV | Occ = 0.002\n", "Energy = 68.407 eV | Occ = 0.000\n", "Energy = 68.407 eV | Occ = 0.000\n", "Energy = 73.143 eV | Occ = 0.000\n", "Energy = 74.470 eV | Occ = 0.000\n", "Energy = 77.462 eV | Occ = 0.000\n", "Energy = 77.462 eV | Occ = 0.000\n", "Energy = 80.664 eV | Occ = 0.000\n", "Energy = 80.664 eV | Occ = 0.000\n", "Energy = 87.679 eV | Occ = 0.000\n", "Energy = 90.147 eV | Occ = 0.000\n", "Energy = 92.785 eV | Occ = 0.001\n", "Energy = 92.785 eV | Occ = 0.000\n", "Energy = 97.088 eV | Occ = 0.001\n", "Energy = 97.089 eV | Occ = 0.000\n", "Energy = 117.661 eV | Occ = 0.003\n", "Energy = 124.590 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.460106684281987 eV, Transmission= 0.14869593601048395\n", "Energy: -9.470106684281987 eV, Transmission= 0.1484914504333207\n", "Energy: -9.480106684281987 eV, Transmission= 0.1482873319219688\n", "Energy: -9.490106684281987 eV, Transmission= 0.1480835793412906\n", "Energy: -9.500106684281986 eV, Transmission= 0.1478801915341896\n", "Energy: -9.510106684281986 eV, Transmission= 0.14767716731972858\n", "Energy: -9.520106684281986 eV, Transmission= 0.14747450549109503\n", "Energy: -9.530106684281986 eV, Transmission= 0.14727220481330766\n", "Energy: -9.540106684281985 eV, Transmission= 0.14707026402072454\n", "Energy: -9.550106684281985 eV, Transmission= 0.1468686818143265\n", "Energy: -9.560106684281985 eV, Transmission= 0.14666745685864527\n", "Energy: -9.570106684281985 eV, Transmission= 0.14646658777843968\n", "Energy: -9.580106684281985 eV, Transmission= 0.14626607315496512\n", "Energy: -9.590106684281984 eV, Transmission= 0.14606591152189252\n", "Energy: -9.600106684281984 eV, Transmission= 0.14586610136070283\n", "Energy: -9.610106684281984 eV, Transmission= 0.14566664109563593\n", "Energy: -9.620106684281984 eV, Transmission= 0.14546752908801608\n", "Energy: -9.630106684281984 eV, Transmission= 0.14526876362991548\n", "Energy: -9.640106684281983 eV, Transmission= 0.1450703429371182\n", "Energy: -9.650106684281983 eV, Transmission= 0.14487226514113333\n", "Energy: -9.460106684281987 eV, Transmission= 0.14858626066360858\n", "Energy: -9.470106684281987 eV, Transmission= 0.1483819709452543\n", "Energy: -9.480106684281987 eV, Transmission= 0.14817804762763181\n", "Energy: -9.490106684281987 eV, Transmission= 0.14797448956023665\n", "Energy: -9.500106684281986 eV, Transmission= 0.1477712955693354\n", "Energy: -9.510106684281986 eV, Transmission= 0.14756846445590044\n", "Energy: -9.520106684281986 eV, Transmission= 0.1473659949934797\n", "Energy: -9.530106684281986 eV, Transmission= 0.14716388592572635\n", "Energy: -9.540106684281985 eV, Transmission= 0.1469621359637257\n", "Energy: -9.550106684281985 eV, Transmission= 0.1467607437830889\n", "Energy: -9.560106684281985 eV, Transmission= 0.14655970802065812\n", "Energy: -9.570106684281985 eV, Transmission= 0.14635902727095265\n", "Energy: -9.580106684281985 eV, Transmission= 0.14615870008212783\n", "Energy: -9.590106684281984 eV, Transmission= 0.14595872495160503\n", "Energy: -9.600106684281984 eV, Transmission= 0.14575910032109834\n", "Energy: -9.610106684281984 eV, Transmission= 0.14555982457116112\n", "Energy: -9.620106684281984 eV, Transmission= 0.1453608960150629\n", "Energy: -9.630106684281984 eV, Transmission= 0.14516231289194\n", "Energy: -9.640106684281983 eV, Transmission= 0.14496407335911524\n", "Energy: -9.650106684281983 eV, Transmission= 0.1447661754835378\n", "CALCULATED CURRENT Energy independent - -2.160680796658612e-06 A, Energy dependent - -2.1590930220228747e-06 A\n", "SETTING VOLTAGE: -0.10000000000000009 V\n", "E-field set to 12.628092496346923 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:56:09 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 2.60E-03 | RMSDP: 8.12E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48043125370525\n", "Energy difference is: -6.181E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 3.53E-03 | RMSDP: 6.94E-04\n", "SCF energy: -79.480888487024\n", "Energy difference is: -4.572E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.18E-03 | RMSDP: 6.40E-04\n", "SCF energy: -79.4811927835293\n", "Energy difference is: -3.043E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 17.99\n", "MaxDP: 4.56E-03 | RMSDP: 6.31E-04\n", "SCF energy: -79.48137270637068\n", "Energy difference is: -1.799E-04\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 188.14431428+7.90982059e-09j -381.72344651-1.71780299e-08j\n", " 251.78597029+1.25048099e-08j -57.20683806-3.23660058e-09j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.74E-03 | RMSDP: 6.38E-04\n", "SCF energy: -79.48199329889245\n", "Energy difference is: -6.206E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.81E-04 | RMSDP: 1.33E-04\n", "SCF energy: -79.48208612462464\n", "Energy difference is: -9.283E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 388.3537735939026 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:14 2025\n", "Predicted HOMO: -9.67 eV , Predicted LUMO 2.69 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.886 eV | Occ = 1.000\n", "Energy = -276.872 eV | Occ = 1.000\n", "Energy = -20.823 eV | Occ = 1.000\n", "Energy = -17.088 eV | Occ = 0.999\n", "Energy = -12.214 eV | Occ = 0.999\n", "Energy = -12.214 eV | Occ = 0.999\n", "Energy = -9.905 eV | Occ = 0.980\n", "Energy = -9.667 eV | Occ = 0.954\n", "Energy = -9.667 eV | Occ = 0.954\n", "Energy = 2.708 eV | Occ = 0.008\n", "Energy = 4.414 eV | Occ = 0.014\n", "Energy = 4.567 eV | Occ = 0.002\n", "Energy = 4.567 eV | Occ = 0.002\n", "Energy = 4.998 eV | Occ = 0.004\n", "Energy = 4.998 eV | Occ = 0.004\n", "Energy = 6.116 eV | Occ = 0.006\n", "Energy = 13.558 eV | Occ = 0.002\n", "Energy = 14.384 eV | Occ = 0.001\n", "Energy = 14.384 eV | Occ = 0.001\n", "Energy = 16.169 eV | Occ = 0.004\n", "Energy = 16.169 eV | Occ = 0.004\n", "Energy = 17.754 eV | Occ = 0.005\n", "Energy = 23.676 eV | Occ = 0.002\n", "Energy = 23.676 eV | Occ = 0.002\n", "Energy = 24.106 eV | Occ = 0.001\n", "Energy = 24.544 eV | Occ = 0.001\n", "Energy = 24.544 eV | Occ = 0.001\n", "Energy = 26.568 eV | Occ = 0.005\n", "Energy = 28.944 eV | Occ = 0.011\n", "Energy = 35.644 eV | Occ = 0.000\n", "Energy = 35.644 eV | Occ = 0.000\n", "Energy = 38.859 eV | Occ = 0.027\n", "Energy = 45.663 eV | Occ = 0.000\n", "Energy = 45.663 eV | Occ = 0.000\n", "Energy = 50.622 eV | Occ = 0.000\n", "Energy = 55.662 eV | Occ = 0.000\n", "Energy = 55.690 eV | Occ = 0.000\n", "Energy = 56.654 eV | Occ = 0.000\n", "Energy = 56.655 eV | Occ = 0.000\n", "Energy = 56.803 eV | Occ = 0.000\n", "Energy = 56.803 eV | Occ = 0.000\n", "Energy = 62.366 eV | Occ = 0.000\n", "Energy = 62.366 eV | Occ = 0.000\n", "Energy = 63.333 eV | Occ = 0.002\n", "Energy = 68.278 eV | Occ = 0.000\n", "Energy = 68.278 eV | Occ = 0.000\n", "Energy = 73.017 eV | Occ = 0.000\n", "Energy = 74.341 eV | Occ = 0.000\n", "Energy = 77.334 eV | Occ = 0.000\n", "Energy = 77.334 eV | Occ = 0.000\n", "Energy = 80.535 eV | Occ = 0.000\n", "Energy = 80.535 eV | Occ = 0.000\n", "Energy = 87.551 eV | Occ = 0.000\n", "Energy = 90.019 eV | Occ = 0.000\n", "Energy = 92.654 eV | Occ = 0.001\n", "Energy = 92.654 eV | Occ = 0.000\n", "Energy = 96.958 eV | Occ = 0.001\n", "Energy = 96.958 eV | Occ = 0.000\n", "Energy = 117.524 eV | Occ = 0.003\n", "Energy = 124.428 eV | Occ = 0.004\n", "=========================\n", "E-field set to 12.628092496346923 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:56:14 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 5.36E-03 | RMSDP: 2.08E-03\n", "SCF energy: -79.48582692827793\n", "Energy difference is: 1.702E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 1.09E-03 | RMSDP: 2.67E-04\n", "SCF energy: -79.48576216252047\n", "Energy difference is: 6.477E-05\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Calculating non-equilibrium density matrix:\n", "Real integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.01\n", "MaxDP: 9.74E-04 | RMSDP: 2.42E-04\n", "SCF energy: -79.48571877461822\n", "Energy difference is: 4.339E-05\n", "##########################################\n", "Convergence achieved after 2 iterations!\n", "--- 358.43715620040894 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:16 2025\n", "Predicted HOMO: -9.59 eV , Predicted LUMO 2.76 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.799 eV | Occ = 1.000\n", "Energy = -276.794 eV | Occ = 1.000\n", "Energy = -20.742 eV | Occ = 1.000\n", "Energy = -17.007 eV | Occ = 0.999\n", "Energy = -12.135 eV | Occ = 0.999\n", "Energy = -12.135 eV | Occ = 0.999\n", "Energy = -9.823 eV | Occ = 0.978\n", "Energy = -9.592 eV | Occ = 0.953\n", "Energy = -9.592 eV | Occ = 0.953\n", "Energy = 2.762 eV | Occ = 0.008\n", "Energy = 4.368 eV | Occ = 0.014\n", "Energy = 4.634 eV | Occ = 0.002\n", "Energy = 4.634 eV | Occ = 0.002\n", "Energy = 5.061 eV | Occ = 0.004\n", "Energy = 5.061 eV | Occ = 0.004\n", "Energy = 6.194 eV | Occ = 0.006\n", "Energy = 13.629 eV | Occ = 0.002\n", "Energy = 14.459 eV | Occ = 0.001\n", "Energy = 14.459 eV | Occ = 0.001\n", "Energy = 16.243 eV | Occ = 0.004\n", "Energy = 16.243 eV | Occ = 0.004\n", "Energy = 17.807 eV | Occ = 0.005\n", "Energy = 23.752 eV | Occ = 0.002\n", "Energy = 23.752 eV | Occ = 0.002\n", "Energy = 24.169 eV | Occ = 0.001\n", "Energy = 24.623 eV | Occ = 0.001\n", "Energy = 24.623 eV | Occ = 0.001\n", "Energy = 26.505 eV | Occ = 0.006\n", "Energy = 29.047 eV | Occ = 0.011\n", "Energy = 35.726 eV | Occ = 0.000\n", "Energy = 35.726 eV | Occ = 0.000\n", "Energy = 39.109 eV | Occ = 0.026\n", "Energy = 45.745 eV | Occ = 0.000\n", "Energy = 45.745 eV | Occ = 0.000\n", "Energy = 50.702 eV | Occ = 0.000\n", "Energy = 55.747 eV | Occ = 0.000\n", "Energy = 55.769 eV | Occ = 0.000\n", "Energy = 56.737 eV | Occ = 0.000\n", "Energy = 56.737 eV | Occ = 0.000\n", "Energy = 56.884 eV | Occ = 0.000\n", "Energy = 56.884 eV | Occ = 0.000\n", "Energy = 62.447 eV | Occ = 0.000\n", "Energy = 62.447 eV | Occ = 0.000\n", "Energy = 63.482 eV | Occ = 0.002\n", "Energy = 68.359 eV | Occ = 0.000\n", "Energy = 68.359 eV | Occ = 0.000\n", "Energy = 73.098 eV | Occ = 0.000\n", "Energy = 74.422 eV | Occ = 0.000\n", "Energy = 77.415 eV | Occ = 0.000\n", "Energy = 77.415 eV | Occ = 0.000\n", "Energy = 80.616 eV | Occ = 0.000\n", "Energy = 80.616 eV | Occ = 0.000\n", "Energy = 87.632 eV | Occ = 0.000\n", "Energy = 90.099 eV | Occ = 0.000\n", "Energy = 92.736 eV | Occ = 0.001\n", "Energy = 92.736 eV | Occ = 0.000\n", "Energy = 97.039 eV | Occ = 0.001\n", "Energy = 97.040 eV | Occ = 0.000\n", "Energy = 117.608 eV | Occ = 0.003\n", "Energy = 124.537 eV | Occ = 0.004\n", "=========================\n", "Energy: -9.510106684281986 eV, Transmission= 0.1476479350804715\n", "Energy: -9.520106684281986 eV, Transmission= 0.1474453252223621\n", "Energy: -9.530106684281986 eV, Transmission= 0.14724307632057942\n", "Energy: -9.540106684281985 eV, Transmission= 0.14704118710385558\n", "Energy: -9.550106684281985 eV, Transmission= 0.14683965626704196\n", "Energy: -9.560106684281985 eV, Transmission= 0.14663848246798072\n", "Energy: -9.570106684281985 eV, Transmission= 0.14643766432410554\n", "Energy: -9.580106684281985 eV, Transmission= 0.14623720040868848\n", "Energy: -9.590106684281984 eV, Transmission= 0.14603708924662334\n", "Energy: -9.600106684281984 eV, Transmission= 0.14583732930977358\n", "Energy: -9.610106684281984 eV, Transmission= 0.14563791901183168\n", "Energy: -9.510106684281986 eV, Transmission= 0.14759688300770651\n", "Energy: -9.520106684281986 eV, Transmission= 0.14739436385522017\n", "Energy: -9.530106684281986 eV, Transmission= 0.1471922053185765\n", "Energy: -9.540106684281985 eV, Transmission= 0.14699040611666345\n", "Energy: -9.550106684281985 eV, Transmission= 0.14678896493359606\n", "Energy: -9.560106684281985 eV, Transmission= 0.14658788041548865\n", "Energy: -9.570106684281985 eV, Transmission= 0.1463871511669878\n", "Energy: -9.580106684281985 eV, Transmission= 0.14618677574733593\n", "Energy: -9.590106684281984 eV, Transmission= 0.1459867526660952\n", "Energy: -9.600106684281984 eV, Transmission= 0.14578708037828667\n", "Energy: -9.610106684281984 eV, Transmission= 0.14558775727909715\n", "CALCULATED CURRENT Energy independent - -1.136166671743233e-06 A, Energy dependent - -1.1357745942946077e-06 A\n", "SETTING VOLTAGE: -1.1102230246251565e-16 V\n", "E-field set to 1.4019999046540512e-14 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:56:16 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.42E-03 | RMSDP: 5.73E-04\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "SCF energy: -79.48243234357233\n", "Energy difference is: -3.462E-04\n", "\n", "Iteration 1:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 2.92E-03 | RMSDP: 5.04E-04\n", "SCF energy: -79.48266653781839\n", "Energy difference is: -2.342E-04\n", "\n", "Iteration 2:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.22E-03 | RMSDP: 4.77E-04\n", "SCF energy: -79.48281489520632\n", "Energy difference is: -1.484E-04\n", "\n", "Iteration 3:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.38E-03 | RMSDP: 4.71E-04\n", "SCF energy: -79.482904424014\n", "Energy difference is: -8.953E-05\n", "\n", "Iteration 4:\n", "Applying Pulay Coeff: [ 153.65065985-4.34008969e-10j -290.84573536+1.30590683e-09j\n", " 168.203023 -1.28276139e-09j -30.00794748+4.10863528e-10j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 3.44E-03 | RMSDP: 4.69E-04\n", "SCF energy: -79.48309737961083\n", "Energy difference is: -1.930E-04\n", "\n", "Iteration 5:\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 4.11E-04 | RMSDP: 1.10E-04\n", "SCF energy: -79.48317189279675\n", "Energy difference is: -7.451E-05\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 395.337397813797 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:21 2025\n", "Predicted HOMO: -9.65 eV , Predicted LUMO 2.71 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.861 eV | Occ = 1.000\n", "Energy = -276.840 eV | Occ = 1.000\n", "Energy = -20.798 eV | Occ = 1.000\n", "Energy = -17.064 eV | Occ = 0.999\n", "Energy = -12.191 eV | Occ = 0.999\n", "Energy = -12.191 eV | Occ = 0.999\n", "Energy = -9.880 eV | Occ = 0.979\n", "Energy = -9.645 eV | Occ = 0.955\n", "Energy = -9.645 eV | Occ = 0.955\n", "Energy = 2.727 eV | Occ = 0.008\n", "Energy = 4.432 eV | Occ = 0.014\n", "Energy = 4.586 eV | Occ = 0.002\n", "Energy = 4.586 eV | Occ = 0.002\n", "Energy = 5.017 eV | Occ = 0.004\n", "Energy = 5.017 eV | Occ = 0.004\n", "Energy = 6.138 eV | Occ = 0.006\n", "Energy = 13.579 eV | Occ = 0.002\n", "Energy = 14.406 eV | Occ = 0.001\n", "Energy = 14.406 eV | Occ = 0.001\n", "Energy = 16.190 eV | Occ = 0.004\n", "Energy = 16.190 eV | Occ = 0.004\n", "Energy = 17.777 eV | Occ = 0.005\n", "Energy = 23.698 eV | Occ = 0.002\n", "Energy = 23.698 eV | Occ = 0.002\n", "Energy = 24.129 eV | Occ = 0.001\n", "Energy = 24.566 eV | Occ = 0.001\n", "Energy = 24.566 eV | Occ = 0.001\n", "Energy = 26.590 eV | Occ = 0.005\n", "Energy = 28.965 eV | Occ = 0.011\n", "Energy = 35.668 eV | Occ = 0.000\n", "Energy = 35.668 eV | Occ = 0.000\n", "Energy = 38.880 eV | Occ = 0.027\n", "Energy = 45.687 eV | Occ = 0.000\n", "Energy = 45.687 eV | Occ = 0.000\n", "Energy = 50.645 eV | Occ = 0.000\n", "Energy = 55.688 eV | Occ = 0.000\n", "Energy = 55.711 eV | Occ = 0.000\n", "Energy = 56.678 eV | Occ = 0.000\n", "Energy = 56.679 eV | Occ = 0.000\n", "Energy = 56.826 eV | Occ = 0.000\n", "Energy = 56.826 eV | Occ = 0.000\n", "Energy = 62.389 eV | Occ = 0.000\n", "Energy = 62.389 eV | Occ = 0.000\n", "Energy = 63.357 eV | Occ = 0.002\n", "Energy = 68.301 eV | Occ = 0.000\n", "Energy = 68.301 eV | Occ = 0.000\n", "Energy = 73.040 eV | Occ = 0.000\n", "Energy = 74.364 eV | Occ = 0.000\n", "Energy = 77.357 eV | Occ = 0.000\n", "Energy = 77.357 eV | Occ = 0.000\n", "Energy = 80.558 eV | Occ = 0.000\n", "Energy = 80.558 eV | Occ = 0.000\n", "Energy = 87.575 eV | Occ = 0.000\n", "Energy = 90.043 eV | Occ = 0.000\n", "Energy = 92.678 eV | Occ = 0.001\n", "Energy = 92.679 eV | Occ = 0.000\n", "Energy = 96.982 eV | Occ = 0.001\n", "Energy = 96.982 eV | Occ = 0.000\n", "Energy = 117.549 eV | Occ = 0.003\n", "Energy = 124.453 eV | Occ = 0.004\n", "=========================\n", "E-field set to 1.4019999046540512e-14 au\n", "Entering NEGF-SCF loop at: Wed Jan 22 22:56:21 2025\n", "###################################\n", "\n", "Iteration 0:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 6.00E-03 | RMSDP: 2.44E-03\n", "SCF energy: -79.48373137495994\n", "Energy difference is: 1.987E-03\n", "\n", "Iteration 1:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.54E-03 | RMSDP: 4.12E-04\n", "SCF energy: -79.48377162209302\n", "Energy difference is: -4.025E-05\n", "\n", "Iteration 2:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.59E-03 | RMSDP: 4.09E-04\n", "SCF energy: -79.4837863217543\n", "Energy difference is: -1.470E-05\n", "\n", "Iteration 3:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.60E-03 | RMSDP: 4.03E-04\n", "SCF energy: -79.48378649816283\n", "Energy difference is: -1.764E-07\n", "\n", "Iteration 4:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Pulay Coeff: [ 138.81663541+0.j -275.24571219+0.j 172.70682756+0.j -35.27775079-0.j]\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.58E-03 | RMSDP: 3.95E-04\n", "SCF energy: -79.48321315450069\n", "Energy difference is: 5.733E-04\n", "\n", "Iteration 5:\n", "Calculating lower density matrix:\n", "Real integration over 32.0 points...\n", "Integration done!\n", "Calculating equilibrium density matrix:\n", "Complex Integration over 64.0 points...\n", "Integration done!\n", "Applying Damping value= 0.02\n", "Total number of electrons (NEGF): 18.00\n", "MaxDP: 1.57E-04 | RMSDP: 6.53E-05\n", "SCF energy: -79.48320827550366\n", "Energy difference is: 4.879E-06\n", "##########################################\n", "Convergence achieved after 5 iterations!\n", "--- 367.89053177833557 seconds ---\n", "\n", "SCF Loop exited at Wed Jan 22 22:56:25 2025\n", "Predicted HOMO: -9.64 eV , Predicted LUMO 2.72 eV, Fermi: -9.56\n", "=========================\n", "ENERGY LEVEL OCCUPATION:\n", "=========================\n", "Energy = -276.838 eV | Occ = 1.000\n", "Energy = -276.833 eV | Occ = 1.000\n", "Energy = -20.791 eV | Occ = 1.000\n", "Energy = -17.059 eV | Occ = 0.999\n", "Energy = -12.185 eV | Occ = 0.999\n", "Energy = -12.185 eV | Occ = 0.999\n", "Energy = -9.871 eV | Occ = 0.978\n", "Energy = -9.641 eV | Occ = 0.952\n", "Energy = -9.641 eV | Occ = 0.952\n", "Energy = 2.717 eV | Occ = 0.008\n", "Energy = 4.324 eV | Occ = 0.014\n", "Energy = 4.589 eV | Occ = 0.002\n", "Energy = 4.589 eV | Occ = 0.002\n", "Energy = 5.016 eV | Occ = 0.004\n", "Energy = 5.016 eV | Occ = 0.004\n", "Energy = 6.146 eV | Occ = 0.006\n", "Energy = 13.582 eV | Occ = 0.002\n", "Energy = 14.409 eV | Occ = 0.001\n", "Energy = 14.409 eV | Occ = 0.001\n", "Energy = 16.195 eV | Occ = 0.004\n", "Energy = 16.196 eV | Occ = 0.004\n", "Energy = 17.762 eV | Occ = 0.005\n", "Energy = 23.705 eV | Occ = 0.002\n", "Energy = 23.705 eV | Occ = 0.002\n", "Energy = 24.117 eV | Occ = 0.001\n", "Energy = 24.573 eV | Occ = 0.001\n", "Energy = 24.573 eV | Occ = 0.001\n", "Energy = 26.456 eV | Occ = 0.006\n", "Energy = 29.000 eV | Occ = 0.011\n", "Energy = 35.674 eV | Occ = 0.000\n", "Energy = 35.675 eV | Occ = 0.000\n", "Energy = 39.058 eV | Occ = 0.026\n", "Energy = 45.693 eV | Occ = 0.000\n", "Energy = 45.693 eV | Occ = 0.000\n", "Energy = 50.653 eV | Occ = 0.000\n", "Energy = 55.692 eV | Occ = 0.000\n", "Energy = 55.714 eV | Occ = 0.000\n", "Energy = 56.685 eV | Occ = 0.000\n", "Energy = 56.685 eV | Occ = 0.000\n", "Energy = 56.831 eV | Occ = 0.000\n", "Energy = 56.832 eV | Occ = 0.000\n", "Energy = 62.393 eV | Occ = 0.000\n", "Energy = 62.393 eV | Occ = 0.000\n", "Energy = 63.431 eV | Occ = 0.002\n", "Energy = 68.307 eV | Occ = 0.000\n", "Energy = 68.307 eV | Occ = 0.000\n", "Energy = 73.044 eV | Occ = 0.000\n", "Energy = 74.370 eV | Occ = 0.000\n", "Energy = 77.362 eV | Occ = 0.000\n", "Energy = 77.362 eV | Occ = 0.000\n", "Energy = 80.564 eV | Occ = 0.000\n", "Energy = 80.564 eV | Occ = 0.000\n", "Energy = 87.579 eV | Occ = 0.000\n", "Energy = 90.047 eV | Occ = 0.000\n", "Energy = 92.684 eV | Occ = 0.001\n", "Energy = 92.685 eV | Occ = 0.000\n", "Energy = 96.988 eV | Occ = 0.001\n", "Energy = 96.988 eV | Occ = 0.000\n", "Energy = 117.561 eV | Occ = 0.003\n", "Energy = 124.490 eV | Occ = 0.004\n", "=========================\n", "CALCULATED CURRENT Energy independent - 0.0 A, Energy dependent - 0.0 A\n", "IV COMPLETE!\n" ] } ], "source": [ "# Voltage from 0 to 0.5 to -0.5 to 0\n", "Vlist = list(np.arange(0.1, 0.5, 0.1))\n", "Vlist += list(np.arange(0.5, -0.5, -0.1))\n", "Vlist += list(np.arange(-0.5, 0.1, 0.1))\n", "Ilist = []\n", "IlistE =[]\n", "for V in Vlist:\n", " print(f'SETTING VOLTAGE: {V} V')\n", " negf.setVoltage(V, fermi=negf.fermi)\n", " negf.SCF(1e-3, 0.02)\n", " negf2.setVoltage(V, fermi=negf.fermi)\n", " negf2.SCF(1e-3, 0.02)\n", " I = quickCurrent(negf.F, negf.S, negf.sigma1, negf.sigma2, negf.fermi, V)\n", " I2 = quickCurrentE(negf2.F, negf2.S, negf2.g, negf2.fermi, V)\n", " Ilist.append(I)\n", " IlistE.append(I2)\n", " print(f'CALCULATED CURRENT Energy independent - {I} A, Energy dependent - {I2} A')\n", "print('IV COMPLETE!')\n" ] }, { "cell_type": "markdown", "id": "79d60f11", "metadata": {}, "source": [ "Now, as a final confirmation, we can plot these and make sure they match up:" ] }, { "cell_type": "code", "execution_count": 26, "id": "3ffd45c6", "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 26, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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", "text/plain": [ "
" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plt.plot(Vlist, [I*1e6 for I in Ilist], '-o')\n", "plt.plot(Vlist, [I*1e6 for I in IlistE], '-o')\n", "plt.xlabel('Voltage (V)')\n", "plt.ylabel(r'Current ($\\mu$A)')\n", "plt.title('IV Characteristic')\n", "plt.legend(('Energy Independent Calculation', 'Energy Dependent Calculation'))" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.7.12" } }, "nbformat": 4, "nbformat_minor": 5 }