Integration Demo

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.

System Setup

We will be working with an ethane molecule:

Basis set: 6-31g(d,p) - C atoms will have 15 basis functions and H will have 5

Functional: B3LYP Hydbrid functional

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.

Energy Independent Approach

To set up the system lets first import the packages and initialize the ethane system:

from gauNEGF.scf import NEGF
from gauNEGF.density import *
from gauNEGF.surfGBethe import *
from matplotlib import pyplot as plt

negf = NEGF(fn='ethane', func='b3lyp', basis='6-31g(d,p)', spin='r')
print(negf.bar.ian)

Calculation started at Wed Jan 22 22:49:45 2025
Checkpoint not loaded, running full SCF...
Done!
ORBS:
[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
 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8]
Expecting 18 electrons
Actual:  18.000000000000032 electrons
Charge is: 0
Multiplicity is: 1
Initial SCF energy:  -79.83560168196276
###################################
[6 6 1 1 1 1 1 1]

The gaussian interface QCBinAr object is stored in negf.bar.

The atomic numbers for each atom are stored in negf.bar.ian, which are C, C, H, H, H, H, H, H

Now we can attach the contacts to both carbon atoms:

negf.setSigma([1], [2], -0.05j)

Max imag sigma: 0.050000001

And set the voltage to zero, setting the Fermi energy to the default value \(\left(\frac{E_H + E_L}2\right)\):

negf.setVoltage(0)

Setting initial Fermi energy between HOMO (-9.40 eV) and LUMO (2.91 eV)

Now let’s run a quick NEGF-DFT job setting the convergence to \(10^{-4}\) and the mixing factor to 0.05:

nIter, neList, Elist = negf.SCF(1e-3, 0.1)
# Plot convergence of DFT Energy
plt.plot(nIter, Elist)
plt.xlabel('Iteration Number')
plt.ylabel('Total DFT Energy (eV)')

Entering NEGF-SCF loop at: Wed Jan 22 22:50:09 2025
###################################

Iteration 0:
Bisection fermi search converged to 3.46E-05 in 18 iterations.
Fermi Energy set to -9.31 eV
Applying Damping value= 0.1
Total number of electrons (NEGF): 18.00
MaxDP: 2.74E+00 | RMSDP: 5.04E-01
SCF energy:  -79.80041028376775
Energy difference is: 3.519E-02

Iteration 1:
Bisection fermi search converged to 2.14E-04 in 18 iterations.
Fermi Energy set to -9.36 eV
Applying Damping value= 0.1
Total number of electrons (NEGF): 18.00
MaxDP: 2.47E+00 | RMSDP: 4.54E-01
SCF energy:  -79.76875322525451
Energy difference is: 3.166E-02

Iteration 2:
Bisection fermi search converged to 6.44E-04 in 18 iterations.
Fermi Energy set to -9.39 eV
Applying Damping value= 0.1
Total number of electrons (NEGF): 18.00
MaxDP: 2.22E+00 | RMSDP: 4.08E-01
SCF energy:  -79.74029475352452
Energy difference is: 2.846E-02

Iteration 3:
Bisection fermi search converged to -3.70E-04 in 18 iterations.
Fermi Energy set to -9.41 eV
Applying Damping value= 0.1
Total number of electrons (NEGF): 18.00
MaxDP: 2.00E+00 | RMSDP: 3.67E-01
SCF energy:  -79.71461471298153
Energy difference is: 2.568E-02

Iteration 4:
Bisection fermi search converged to 4.75E-04 in 16 iterations.
Fermi Energy set to -9.44 eV
Applying Pulay Coeff:  [ 23.87223164+1.06125944e-12j -12.34101442-1.76722246e-12j
 -31.23002146+4.87360419e-13j  20.69880425+2.18602603e-13j]
Total number of electrons (NEGF): 18.00
MaxDP: 1.80E+00 | RMSDP: 3.31E-01
SCF energy:  -79.48306718466952
Energy difference is: 2.315E-01

Iteration 5:
Bisection fermi search converged to 7.47E-04 in 18 iterations.
Fermi Energy set to -9.56 eV
Applying Damping value= 0.1
Total number of electrons (NEGF): 18.00
MaxDP: 6.53E-04 | RMSDP: 3.37E-04
SCF energy:  -79.4831861862868
Energy difference is: -1.190E-04
##########################################
Convergence achieved after 5 iterations!
--- 28.740382432937622 seconds ---

SCF Loop exited at Wed Jan 22 22:50:14 2025
Predicted HOMO: -9.64 eV , Predicted LUMO 2.71 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.814 eV | Occ = 1.000
Energy =  -276.809 eV | Occ = 1.000
Energy =   -20.787 eV | Occ = 1.000
Energy =   -17.060 eV | Occ = 0.999
Energy =   -12.186 eV | Occ = 0.999
Energy =   -12.186 eV | Occ = 0.999
Energy =    -9.866 eV | Occ = 0.978
Energy =    -9.643 eV | Occ = 0.953
Energy =    -9.643 eV | Occ = 0.953
Energy =     2.728 eV | Occ = 0.008
Energy =     4.435 eV | Occ = 0.014
Energy =     4.589 eV | Occ = 0.002
Energy =     4.589 eV | Occ = 0.002
Energy =     5.019 eV | Occ = 0.004
Energy =     5.019 eV | Occ = 0.004
Energy =     6.143 eV | Occ = 0.006
Energy =    13.585 eV | Occ = 0.002
Energy =    14.410 eV | Occ = 0.001
Energy =    14.410 eV | Occ = 0.001
Energy =    16.195 eV | Occ = 0.004
Energy =    16.195 eV | Occ = 0.004
Energy =    17.791 eV | Occ = 0.005
Energy =    23.704 eV | Occ = 0.002
Energy =    23.704 eV | Occ = 0.002
Energy =    24.128 eV | Occ = 0.001
Energy =    24.568 eV | Occ = 0.001
Energy =    24.568 eV | Occ = 0.001
Energy =    26.590 eV | Occ = 0.005
Energy =    28.972 eV | Occ = 0.011
Energy =    35.675 eV | Occ = 0.000
Energy =    35.675 eV | Occ = 0.000
Energy =    38.882 eV | Occ = 0.027
Energy =    45.690 eV | Occ = 0.000
Energy =    45.690 eV | Occ = 0.000
Energy =    50.656 eV | Occ = 0.000
Energy =    55.684 eV | Occ = 0.000
Energy =    55.706 eV | Occ = 0.000
Energy =    56.680 eV | Occ = 0.000
Energy =    56.681 eV | Occ = 0.000
Energy =    56.829 eV | Occ = 0.000
Energy =    56.829 eV | Occ = 0.000
Energy =    62.387 eV | Occ = 0.000
Energy =    62.387 eV | Occ = 0.000
Energy =    63.362 eV | Occ = 0.002
Energy =    68.304 eV | Occ = 0.000
Energy =    68.304 eV | Occ = 0.000
Energy =    73.038 eV | Occ = 0.000
Energy =    74.367 eV | Occ = 0.000
Energy =    77.358 eV | Occ = 0.000
Energy =    77.358 eV | Occ = 0.000
Energy =    80.561 eV | Occ = 0.000
Energy =    80.562 eV | Occ = 0.000
Energy =    87.576 eV | Occ = 0.000
Energy =    90.045 eV | Occ = 0.000
Energy =    92.682 eV | Occ = 0.001
Energy =    92.682 eV | Occ = 0.000
Energy =    96.986 eV | Occ = 0.001
Energy =    96.987 eV | Occ = 0.000
Energy =   117.568 eV | Occ = 0.003
Energy =   124.470 eV | Occ = 0.004
=========================

Text(0, 0.5, 'Total DFT Energy (eV)')

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:

fig, (ax1, ax2) = plt.subplots(1,2, figsize=(10,5))
rho = negf.P * 2

# Count number of basis functions per atom:
atlocs = np.cumsum([(negf.bar.ibfatm==i+1).sum() for i in range(negf.bar.natoms-1)])
# Plot dividing lines between each atom
for a in atlocs:
    ax1.axvline(a, color='k', linestyle=':')
    ax2.axvline(a, color='k', linestyle=':')

# Plot real part of the diagonal of the density matrix
ax1.bar(np.arange(len(negf.P))+0.5, np.diag(rho.real))
ax1.set_title(r'$\mathbb{Re}\left[\rho_{ii}\right]$')
# Plot imaginary part of the diagonal of the density matrix
ax2.bar(np.arange(len(negf.P))+0.5, np.diag(rho.imag))
ax2.set_title(r'$\mathbb{Im}\left[\rho_{ii}\right]$')

Text(0.5, 1.0, '$\\mathbb{Im}\\left[\\rho_{ii}\\right]$')

To integrate the energy independent case, an analytical solution was used by solving the integral equation:

\[\begin{split} 2 \pi \hat{\rho}_j = \hat{S}^{-\frac12}\left[ \int_{-\infty}^{\infty} f_j(E) \left(\sum_n \frac{|n\rangle}{E - \epsilon_n} \right) \langle n|\bar{\Gamma}_j |n'\rangle \right. \nonumber \\ \left. \left(\sum_{n'} \frac{\langle n'|}{E - \epsilon_n^\dagger} \right) dE \right] \hat{S}^{-\frac12} \ \ \\end{split}\]

where

\[\begin{split}\bar{\Gamma}_j = \hat{S}^{-\frac12}\hat{\Gamma}_j\hat{S}^{-\frac12}\\ \bar{G} = (E \hat{I} - \bar{F})^{-1}\\ \bar{F} = \hat{S}^{-\frac12}(\hat{F} + \hat{\Sigma}_L + \hat{\Sigma}_R) \hat{S}^{-\frac12}\\ \bar{F}|n\rangle= \epsilon_n |n\rangle\end{split}\]

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 \(E_{F, j}\).

In our case, two contacts are applied (the left and right) so

\[\hat{\rho} = \hat{\rho}_L + \hat{\rho}_R\]

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 \(\hat{\Gamma}_j\).

ENERGY DEPENDENT APPROACH

First, let us import the energy dependent packages and set up the same system:

from gauNEGF.scfE import NEGFE

negf2 = NEGFE(fn='ethane', func='b3lyp', basis='6-31g(d,p)', spin='r')
print(negf2.bar.ian)

Calculation started at Wed Jan 22 22:50:18 2025
Checkpoint not loaded, running full SCF...
Done!
ORBS:
[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
 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8]
Expecting 18 electrons
Actual:  18.000000000000025 electrons
Charge is: 0
Multiplicity is: 1
Initial SCF energy:  -79.83560168196233
###################################
[6 6 1 1 1 1 1 1]

Now, we can set the contact on our NEGFE() object for ethane:

indsList = negf2.setSigma([1], [2], -0.05j)

Max imag sigma: 0.050000001

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):

negf2.setVoltage(0.0)
negf2.integralCheck(cycles=4)

Setting initial Fermi energy between HOMO (-9.40 eV) and LUMO (2.91 eV)
RUNNING SCF FOR 4 CYCLES USING DEFAULT GRID:
Entering NEGF-SCF loop at: Wed Jan 22 22:50:35 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 50 points...
Integration done!
MULLER METHOD:
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Warning: Max cycles reached, convergence = 9.03E-02
Fermi Energy set to -8.86 eV, error = 2.97E+00 eV
Setting equilibrium density matrix...
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.78E+00 | RMSDP: 5.11E-01
SCF energy:  -79.82780808224832
Energy difference is: 7.794E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 50 points...
Integration done!
MULLER METHOD:
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Warning: Max cycles reached, convergence = 6.14E-02
Fermi Energy set to -9.17 eV, error = 2.35E-01 eV
Setting equilibrium density matrix...
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.70E+00 | RMSDP: 4.96E-01
SCF energy:  -79.82105676798102
Energy difference is: 6.751E-03

Iteration 2:
Calculating lower density matrix:
Real integration over 50 points...
Integration done!
MULLER METHOD:
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Fermi Energy set to -9.28 eV, error = -3.23E-03 eV
Setting equilibrium density matrix...
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.63E+00 | RMSDP: 4.84E-01
SCF energy:  -79.81364597071509
Energy difference is: 7.411E-03

Iteration 3:
Calculating lower density matrix:
Real integration over 50 points...
Integration done!
MULLER METHOD:
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Fermi Energy set to -9.28 eV, error = -8.26E-03 eV
Setting equilibrium density matrix...
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.58E+00 | RMSDP: 4.75E-01
SCF energy:  -79.80638722766552
Energy difference is: 7.259E-03

Iteration 4:
Calculating lower density matrix:
Real integration over 50 points...
Integration done!
MULLER METHOD:
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Complex Integration over 100 points...
Integration done!
Fermi Energy set to -9.29 eV, error = -7.79E-03 eV
Setting equilibrium density matrix...
Applying Pulay Coeff:  [  838.45551639+0.j -1615.09126435+0.j   782.03809425+0.j
    -4.4023463 -0.j]
Total number of electrons (NEGF): 18.00
MaxDP: 2.53E+00 | RMSDP: 4.65E-01
SCF energy:  -79.45362593964362
Energy difference is: 3.528E-01
##########################################
WARNING: Convergence criterion not met, maxcycles reached!
--- 23.54232883453369 seconds ---

SCF Loop exited at Wed Jan 22 22:50:41 2025
Predicted HOMO: -9.69 eV , Predicted LUMO 2.70 eV, Fermi: -9.29
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.557 eV | Occ = 0.999
Energy =  -276.552 eV | Occ = 0.999
Energy =   -20.447 eV | Occ = 1.000
Energy =   -16.725 eV | Occ = 0.999
Energy =   -11.869 eV | Occ = 0.999
Energy =   -11.869 eV | Occ = 0.999
Energy =    -9.565 eV | Occ = 0.975
Energy =    -9.379 eV | Occ = 0.955
Energy =    -9.379 eV | Occ = 0.955
Energy =     2.928 eV | Occ = 0.008
Energy =     4.543 eV | Occ = 0.014
Energy =     4.820 eV | Occ = 0.002
Energy =     4.820 eV | Occ = 0.002
Energy =     5.248 eV | Occ = 0.004
Energy =     5.248 eV | Occ = 0.004
Energy =     6.441 eV | Occ = 0.006
Energy =    13.853 eV | Occ = 0.002
Energy =    14.703 eV | Occ = 0.001
Energy =    14.703 eV | Occ = 0.001
Energy =    16.476 eV | Occ = 0.004
Energy =    16.476 eV | Occ = 0.004
Energy =    18.076 eV | Occ = 0.005
Energy =    24.007 eV | Occ = 0.002
Energy =    24.007 eV | Occ = 0.002
Energy =    24.454 eV | Occ = 0.001
Energy =    24.892 eV | Occ = 0.001
Energy =    24.892 eV | Occ = 0.001
Energy =    26.773 eV | Occ = 0.006
Energy =    29.293 eV | Occ = 0.011
Energy =    36.032 eV | Occ = 0.000
Energy =    36.032 eV | Occ = 0.000
Energy =    39.402 eV | Occ = 0.026
Energy =    46.043 eV | Occ = 0.000
Energy =    46.043 eV | Occ = 0.000
Energy =    51.012 eV | Occ = 0.000
Energy =    56.023 eV | Occ = 0.000
Energy =    56.045 eV | Occ = 0.000
Energy =    57.033 eV | Occ = 0.000
Energy =    57.033 eV | Occ = 0.000
Energy =    57.184 eV | Occ = 0.000
Energy =    57.184 eV | Occ = 0.000
Energy =    62.729 eV | Occ = 0.000
Energy =    62.729 eV | Occ = 0.000
Energy =    63.780 eV | Occ = 0.002
Energy =    68.651 eV | Occ = 0.000
Energy =    68.651 eV | Occ = 0.000
Energy =    73.380 eV | Occ = 0.000
Energy =    74.720 eV | Occ = 0.000
Energy =    77.703 eV | Occ = 0.000
Energy =    77.703 eV | Occ = 0.000
Energy =    80.908 eV | Occ = 0.000
Energy =    80.908 eV | Occ = 0.000
Energy =    87.945 eV | Occ = 0.000
Energy =    90.409 eV | Occ = 0.000
Energy =    93.046 eV | Occ = 0.001
Energy =    93.046 eV | Occ = 0.000
Energy =    97.352 eV | Occ = 0.001
Energy =    97.352 eV | Occ = 0.000
Energy =   117.917 eV | Occ = 0.003
Energy =   124.846 eV | Occ = 0.004
=========================
SETTING INTEGRATION LIMITS...
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-1153.021922580921 0.00022011368769068177
-1154.021922580921 0.0002197462775529379
-1155.021922580921 0.00021937978710812799
-1156.021922580921 0.00021901421328749074
-1157.021922580921 0.0002186495530350499
-1158.021922580921 0.00021828580330755966
-1159.021922580921 0.00021792296107443713
-1160.021922580921 0.00021756102331771618
-1161.021922580921 0.0002171999870319703
-1162.021922580921 0.00021683984922424846
-1163.021922580921 0.0002164806069140313
-1164.021922580921 0.00021612225713312197
-1165.021922580921 0.0002157647969256665
-1166.021922580921 0.00021540822334799604
-1167.021922580921 0.00021505253346865423
-1168.021922580921 0.00021469772436826667
-1169.021922580921 0.00021434379313953658
-1170.021922580921 0.00021399073688714
-1171.021922580921 0.00021363855272769097
-1172.021922580921 0.00021328723778969
-1173.021922580921 0.0002129367892134332
-1174.021922580921 0.00021258720415099367
-1175.021922580921 0.00021223847976613243
-1176.021922580921 0.00021189061323424936
-1177.021922580921 0.00021154360174232726
-1178.021922580921 0.00021119744248890553
-1179.021922580921 0.0002108521326839438
-1180.021922580921 0.0002105076695488616
-1181.021922580921 0.0002101640503164194
-1182.021922580921 0.00020982127223066117
-1183.021922580921 0.00020947933254691152
-1184.021922580921 0.00020913822853165333
-1185.021922580921 0.00020879795746255324
-1186.021922580921 0.000208458516628311
-1187.021922580921 0.00020811990332868477
-1188.021922580921 0.0002077821148743977
-1189.021922580921 0.000207445148587091
-1190.021922580921 0.00020710900179928072
-1191.021922580921 0.0002067736718543052
-1192.021922580921 0.0002064391561062491
-1193.021922580921 0.0002061054519199196
-1194.021922580921 0.0002057725566707674
-1195.021922580921 0.00020544046774487838
-1196.021922580921 0.00020510918253886025
-1197.021922580921 0.00020477869845985538
-1198.021922580921 0.00020444901292543066
-1199.021922580921 0.00020412012336356848
-1200.021922580921 0.00020379202721261514
-1201.021922580921 0.0002034647219212089
-1202.021922580921 0.0002031382049482337
-1203.021922580921 0.0002028124737627837
-1204.021922580921 0.00020248752584410453
-1205.021922580921 0.00020216335868155987
-1206.021922580921 0.00020183996977455205
-1207.021922580921 0.0002015173566325046
-1208.021922580921 0.00020119551677479417
-1209.021922580921 0.000200874447730706
-1210.021922580921 0.000200554147039415
-1211.021922580921 0.00020023461224987545
-1212.021922580921 0.00019991584092084584
-1213.021922580921 0.00019959783062078196
-1214.021922580921 0.00019928057892784525
-1215.021922580921 0.00019896408342980767
-1216.021922580921 0.00019864834172402717
-1217.021922580921 0.00019833335141741784
-1218.021922580921 0.00019801911012636803
-1219.021922580921 0.00019770561547672298
-1220.021922580921 0.0001973928651037352
-1221.021922580921 0.00019708085665202617
-1222.021922580921 0.00019676958777550534
-1223.021922580921 0.00019645905613736845
-1224.021922580921 0.00019614925941005966
-1225.021922580921 0.00019584019527515276
-1226.021922580921 0.00019553186142341424
-1227.021922580921 0.0001952242555546873
-1228.021922580921 0.00019491737537786038
-1229.021922580921 0.0001946112186108483
-1230.021922580921 0.0001943057829805087
-1231.021922580921 0.00019400106622265655
-1232.021922580921 0.00019369706608196228
-1233.021922580921 0.0001933937803119696
-1234.021922580921 0.00019309120667499165
-1235.021922580921 0.00019278934294212174
-1236.021922580921 0.00019248818689317115
-1237.021922580921 0.0001921877363166102
-1238.021922580921 0.00019188798900954783
-1239.021922580921 0.00019158894277771575
-1240.021922580921 0.0001912905954353728
-1241.021922580921 0.00019099294480530543
-1242.021922580921 0.00019069598871877496
-1243.021922580921 0.00019039972501548477
-1244.021922580921 0.00019010415154350558
-1245.021922580921 0.00018980926615932918
-1246.021922580921 0.0001895150667276915
-1247.021922580921 0.00018922155112165607
-1248.021922580921 0.00018892871722251534
-1249.021922580921 0.00018863656291976
-1250.021922580921 0.0001883450861110556
-1251.021922580921 0.00018805428470218693
-1252.021922580921 0.00018776415660703394
-1253.021922580921 0.00018747469974753116
-1254.021922580921 0.00018718591205360487
-1255.021922580921 0.00018689779146319557
-1256.021922580921 0.0001866103359221604
-1257.021922580921 0.0001863235433842666
-1258.021922580921 0.00018603741181114455
-1259.021922580921 0.0001857519391722692
-1260.021922580921 0.00018546712344489995
-1261.021922580921 0.00018518296261404126
-1262.021922580921 0.00018489945467246003
-1263.021922580921 0.00018461659762058173
-1264.021922580921 0.00018433438946648722
-1265.021922580921 0.00018405282822588355
-1266.021922580921 0.00018377191192205789
-1267.021922580921 0.00018349163858583122
-1268.021922580921 0.00018321200625557338
-1269.021922580921 0.00018293301297709228
-1270.021922580921 0.00018265465680366552
-1271.021922580921 0.00018237693579597418
-1272.021922580921 0.00018209984802207996
-1273.021922580921 0.00018182339155737922
-1274.021922580921 0.00018154756448459378
-1275.021922580921 0.0001812723648936993
-1276.021922580921 0.00018099779088193727
-1277.021922580921 0.00018072384055374145
-1278.021922580921 0.00018045051202073464
-1279.021922580921 0.0001801778034016916
-1280.021922580921 0.00017990571282247117
-1281.021922580921 0.00017963423841604165
-1282.021922580921 0.00017936337832240933
Warning: Emin still not within tolerance (final value = 0.00017936337832240933) after 1000 energy samples
Final Emin: -1282.021922580921 eV, DOS = 1.79E-04
Complex Integration over 8 points...
Integration done!
MaxDP = 2.58E+00, N = 11.728375
Complex Integration over 16 points...
Integration done!
MaxDP = 8.81E-01, N = 14.084100
Complex Integration over 32 points...
Integration done!
MaxDP = 5.22E-02, N = 14.052575
Complex Integration over 64 points...
Integration done!
MaxDP = 6.28E-04, N = 14.055894
Complex Integration over 128 points...
Integration done!
MaxDP = 2.46E-05, N = 14.055749
Final Ncomplex: 64.0
Real integration over 16 points...
Integration done!
MaxDP = 8.77E-02
Real integration over 32 points...
Integration done!
MaxDP = 9.64E-04
Real integration over 64 points...
Integration done!
MaxDP = 1.22E-06
Final Nreal: 32.0
Real integration over 32.0 points...
Integration done!
CALCULATING FERMI ENERGY
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Complex Integration over 64.0 points...
Integration done!
Warning: Max cycles reached, convergence = 2.84E+00
Fermi Energy set to -9.40 eV, error = 7.76E-01 eV
INTEGRATION LIMITS SET!
#############################

Finally, we can run the SCF with the same parameters as before (\(10^{-3}\), mixing of 0.1):

nIter, neList, Elist = negf2.SCF(1e-3, 0.02)
# Plot convergence of DFT Energy
plt.plot(nIter, Elist)
plt.xlabel('Iteration Number')
plt.ylabel('Total DFT Energy (eV)')

This method use complex contour integration of the retarded Green’s function to calculate the density matrix, based on the following equation.

\[\hat{\rho} = -\frac{1}{\pi}\mathbb{Im}\left[\int_{-\infty}^{E_F} \hat{G}^R(E) dE \right]\]

Note that this assumes that temperature is zero, as used in the energy-independent case.

Comparison of Approaches

We can now compare the generated density matrices side by side:

fig, (ax1, ax2) = plt.subplots(1,2, figsize=(10,5))
im = ax1.imshow(negf.P.real)
ax1.set_title(r'Analytical Integration $\rho$')
im2 = ax2.imshow(negf2.P.real)
ax2.set_title(r'Numerical Integration $\rho$')
fig.subplots_adjust(right=0.8)
cbar_ax = fig.add_axes([0.85, 0.15, 0.05, 0.7])
fig.colorbar(im2, cax=cbar_ax)

<matplotlib.colorbar.Colorbar at 0x147da39e0dd0>

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:

from gauNEGF.transport import *

Elist = np.linspace(-20, 20, 1000)
DOS1, _ = DOS(Elist+negf.fermi, negf.F, negf.S, negf.sigma1, negf.sigma2)
DOS2, _ = DOSE(Elist+negf2.fermi, negf2.F, negf2.S, negf2.g)

Energy: -29.550161182156288 eV, DOS= 0.31473950455108807
Energy: -29.510121142116247 eV, DOS= 0.3155257079403215
Energy: -29.470081102076207 eV, DOS= 0.3163148335334472
Energy: -29.430041062036167 eV, DOS= 0.31710689569531
Energy: -29.390001021996127 eV, DOS= 0.31790190887829944
Energy: -29.349960981956087 eV, DOS= 0.3186998876229951
Energy: -29.309920941916047 eV, DOS= 0.3195008465588276
Energy: -29.269880901876007 eV, DOS= 0.3203048004046598
Energy: -29.229840861835967 eV, DOS= 0.32111176396952973
Energy: -29.189800821795927 eV, DOS= 0.32192175215319985
Energy: -29.149760781755887 eV, DOS= 0.3227347799469393
Energy: -29.109720741715847 eV, DOS= 0.32355086243407233
Energy: -29.069680701675807 eV, DOS= 0.32437001479074395
Energy: -29.029640661635767 eV, DOS= 0.3251922522865479
Energy: -28.989600621595727 eV, DOS= 0.3260175902852394
Energy: -28.949560581555687 eV, DOS= 0.32684604424540925
Energy: -28.909520541515647 eV, DOS= 0.3276776297211763
Energy: -28.869480501475607 eV, DOS= 0.32851236236291015
Energy: -28.829440461435567 eV, DOS= 0.3293502579179405
Energy: -28.789400421395527 eV, DOS= 0.3301913322312466
Energy: -28.749360381355487 eV, DOS= 0.33103560124618425
Energy: -28.709320341315447 eV, DOS= 0.33188308100524055
Energy: -28.669280301275407 eV, DOS= 0.33273378765073464
Energy: -28.629240261235367 eV, DOS= 0.33358773742555775
Energy: -28.589200221195327 eV, DOS= 0.334444946673963
Energy: -28.549160181155287 eV, DOS= 0.335305431842272
Energy: -28.509120141115247 eV, DOS= 0.33616920947964374
Energy: -28.469080101075207 eV, DOS= 0.33703629623880693
Energy: -28.429040061035167 eV, DOS= 0.33790670887695634
Energy: -28.389000020995127 eV, DOS= 0.3387804642563683
Energy: -28.348959980955087 eV, DOS= 0.33965757934529084
Energy: -28.308919940915047 eV, DOS= 0.34053807121865637
Energy: -28.268879900875007 eV, DOS= 0.3414219570590219
Energy: -28.228839860834967 eV, DOS= 0.34230925415721597
Energy: -28.188799820794927 eV, DOS= 0.34319997991322837
Energy: -28.148759780754887 eV, DOS= 0.34409415183701664
Energy: -28.108719740714847 eV, DOS= 0.34499178754934107
Energy: -28.068679700674807 eV, DOS= 0.3458929047826061
Energy: -28.028639660634767 eV, DOS= 0.3467975213816679
Energy: -27.988599620594727 eV, DOS= 0.3477056553046924
Energy: -27.948559580554686 eV, DOS= 0.34861732462408174
Energy: -27.908519540514646 eV, DOS= 0.34953254752720786
Energy: -27.868479500474606 eV, DOS= 0.3504513423173846
Energy: -27.828439460434566 eV, DOS= 0.35137372741471906
Energy: -27.788399420394526 eV, DOS= 0.35229972135702997
Energy: -27.748359380354486 eV, DOS= 0.3532293428006029
Energy: -27.708319340314446 eV, DOS= 0.3541626105213029
Energy: -27.668279300274406 eV, DOS= 0.3550995434153329
Energy: -27.628239260234366 eV, DOS= 0.3560401605002079
Energy: -27.588199220194326 eV, DOS= 0.3569844809156306
Energy: -27.548159180154286 eV, DOS= 0.3579325239245593
Energy: -27.508119140114246 eV, DOS= 0.358884308913957
Energy: -27.468079100074206 eV, DOS= 0.3598398553958843
Energy: -27.428039060034166 eV, DOS= 0.36079918300842717
Energy: -27.387999019994126 eV, DOS= 0.36176231151663174
Energy: -27.347958979954086 eV, DOS= 0.3627292608135092
Energy: -27.307918939914046 eV, DOS= 0.36370005092103574
Energy: -27.267878899874006 eV, DOS= 0.36467470199108576
Energy: -27.227838859833966 eV, DOS= 0.36565323430651175
Energy: -27.187798819793926 eV, DOS= 0.36663566828211
Energy: -27.147758779753886 eV, DOS= 0.36762202446563047
Energy: -27.107718739713846 eV, DOS= 0.36861232353885015
Energy: -27.067678699673806 eV, DOS= 0.3696065863185675
Energy: -27.027638659633766 eV, DOS= 0.37060483375771125
Energy: -26.987598619593726 eV, DOS= 0.37160708694631195
Energy: -26.947558579553686 eV, DOS= 0.37261336711263726
Energy: -26.907518539513646 eV, DOS= 0.3736236956242553
Energy: -26.867478499473606 eV, DOS= 0.37463809398911657
Energy: -26.827438459433566 eV, DOS= 0.37565658385661893
Energy: -26.787398419393526 eV, DOS= 0.3766791870187765
Energy: -26.747358379353486 eV, DOS= 0.37770592541131515
Energy: -26.707318339313446 eV, DOS= 0.3787368211147178
Energy: -26.667278299273406 eV, DOS= 0.379771896355522
Energy: -26.627238259233366 eV, DOS= 0.38081117350729526
Energy: -26.587198219193326 eV, DOS= 0.3818546750919568
Energy: -26.547158179153286 eV, DOS= 0.3829024237807649
Energy: -26.507118139113246 eV, DOS= 0.3839544423956681
Energy: -26.467078099073206 eV, DOS= 0.38501075391041434
Energy: -26.427038059033165 eV, DOS= 0.38607138145171
Energy: -26.386998018993125 eV, DOS= 0.3871363483004955
Energy: -26.346957978953085 eV, DOS= 0.3882056778931888
Energy: -26.306917938913045 eV, DOS= 0.3892793938228558
Energy: -26.266877898873005 eV, DOS= 0.39035751984045924
Energy: -26.226837858832965 eV, DOS= 0.3914400798561467
Energy: -26.186797818792925 eV, DOS= 0.3925270979405328
Energy: -26.146757778752885 eV, DOS= 0.3936185983259341
Energy: -26.106717738712845 eV, DOS= 0.3947146054076852
Energy: -26.066677698672805 eV, DOS= 0.3958151437454188
Energy: -26.026637658632765 eV, DOS= 0.3969202380644384
Energy: -25.986597618592725 eV, DOS= 0.39802991325697884
Energy: -25.946557578552685 eV, DOS= 0.39914419438356785
Energy: -25.906517538512645 eV, DOS= 0.4002631066744221
Energy: -25.866477498472605 eV, DOS= 0.4013866755307646
Energy: -25.826437458432565 eV, DOS= 0.4025149265261624
Energy: -25.786397418392525 eV, DOS= 0.40364788540804514
Energy: -25.746357378352485 eV, DOS= 0.40478557809898574
Energy: -25.706317338312445 eV, DOS= 0.4059280306981813
Energy: -25.666277298272405 eV, DOS= 0.4070752694828571
Energy: -25.626237258232365 eV, DOS= 0.40822732090972125
Energy: -25.586197218192325 eV, DOS= 0.4093842116164193
Energy: -25.546157178152285 eV, DOS= 0.41054596842300495
Energy: -25.506117138112245 eV, DOS= 0.4117126183334012
Energy: -25.466077098072205 eV, DOS= 0.4128841885369554
Energy: -25.426037058032165 eV, DOS= 0.41406070640991666
Energy: -25.385997017992125 eV, DOS= 0.4152421995169375
Energy: -25.345956977952085 eV, DOS= 0.4164286956126475
Energy: -25.305916937912045 eV, DOS= 0.41762022264320203
Energy: -25.265876897872005 eV, DOS= 0.41881680874788607
Energy: -25.225836857831965 eV, DOS= 0.4200184822606306
Energy: -25.185796817791925 eV, DOS= 0.42122527171163165
Energy: -25.145756777751885 eV, DOS= 0.42243720582903854
Energy: -25.105716737711845 eV, DOS= 0.4236543135404961
Energy: -25.065676697671805 eV, DOS= 0.42487662397480813
Energy: -25.025636657631765 eV, DOS= 0.4261041664636926
Energy: -24.985596617591725 eV, DOS= 0.42733697054330216
Energy: -24.945556577551685 eV, DOS= 0.4285750659560299
Energy: -24.905516537511645 eV, DOS= 0.42981848265218997
Energy: -24.865476497471604 eV, DOS= 0.4310672507917637
Energy: -24.825436457431564 eV, DOS= 0.4323214007460997
Energy: -24.785396417391524 eV, DOS= 0.4335809630997099
Energy: -24.745356377351484 eV, DOS= 0.43484596865204084
Energy: -24.705316337311444 eV, DOS= 0.4361164484192734
Energy: -24.665276297271404 eV, DOS= 0.4373924336360676
Energy: -24.625236257231364 eV, DOS= 0.4386739557575331
Energy: -24.585196217191324 eV, DOS= 0.4399610464609637
Energy: -24.545156177151284 eV, DOS= 0.44125373764770276
Energy: -24.505116137111244 eV, DOS= 0.44255206144509024
Energy: -24.465076097071204 eV, DOS= 0.4438560502083152
Energy: -24.425036057031164 eV, DOS= 0.44516573652234603
Energy: -24.384996016991124 eV, DOS= 0.44648115320388065
Energy: -24.344955976951084 eV, DOS= 0.4478023333032918
Energy: -24.304915936911044 eV, DOS= 0.4491293101066567
Energy: -24.264875896871004 eV, DOS= 0.4504621171376075
Energy: -24.224835856830964 eV, DOS= 0.45180078815950814
Energy: -24.184795816790924 eV, DOS= 0.453145357177459
Energy: -24.144755776750884 eV, DOS= 0.4544958584402796
Energy: -24.104715736710844 eV, DOS= 0.45585232644262863
Energy: -24.064675696670804 eV, DOS= 0.45721479592707326
Energy: -24.024635656630764 eV, DOS= 0.4585833018862947
Energy: -23.984595616590724 eV, DOS= 0.4599578795651091
Energy: -23.944555576550684 eV, DOS= 0.4613385644627087
Energy: -23.904515536510644 eV, DOS= 0.46272539233479043
Energy: -23.864475496470604 eV, DOS= 0.46411839919580317
Energy: -23.824435456430564 eV, DOS= 0.46551762132115165
Energy: -23.784395416390524 eV, DOS= 0.46692309524943887
Energy: -23.744355376350484 eV, DOS= 0.4683348577847167
Energy: -23.704315336310444 eV, DOS= 0.46975294599882533
Energy: -23.664275296270404 eV, DOS= 0.4711773972336845
Energy: -23.624235256230364 eV, DOS= 0.4726082491035912
Energy: -23.584195216190324 eV, DOS= 0.47404553949765244
Energy: -23.544155176150284 eV, DOS= 0.47548930658213756
Energy: -23.504115136110244 eV, DOS= 0.476939588802855
Energy: -23.464075096070204 eV, DOS= 0.4783964248876221
Energy: -23.424035056030164 eV, DOS= 0.479859853848746
Energy: -23.383995015990124 eV, DOS= 0.48132991498546046
Energy: -23.343954975950084 eV, DOS= 0.48280664788640154
Energy: -23.303914935910043 eV, DOS= 0.48429009243227567
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Energy: -10.811422443417548 eV, DOS= 1.800358490348029
Energy: -10.771382403377508 eV, DOS= 1.820437889940655
Energy: -10.731342363337468 eV, DOS= 1.8429143855942014
Energy: -10.691302323297428 eV, DOS= 1.8685211150130037
Energy: -10.651262283257388 eV, DOS= 1.8983037051826233
Energy: -10.611222243217348 eV, DOS= 1.933794361176308
Energy: -10.571182203177308 eV, DOS= 1.9773099070515694
Energy: -10.531142163137268 eV, DOS= 2.0324851394945993
Energy: -10.491102123097228 eV, DOS= 2.1052782593586716
Energy: -10.451062083057188 eV, DOS= 2.2059871833995657
Energy: -10.411022043017148 eV, DOS= 2.3536056704022115
Energy: -10.370982002977108 eV, DOS= 2.5861262034862613
Energy: -10.330941962937068 eV, DOS= 2.98774135878299
Energy: -10.290901922897028 eV, DOS= 3.7704267161977993
Energy: -10.250861882856988 eV, DOS= 5.545140080870277
Energy: -10.210821842816948 eV, DOS= 9.946357746368099
Energy: -10.170781802776908 eV, DOS= 14.57429057567235
Energy: -10.130741762736868 eV, DOS= 9.196456382411023
Energy: -10.090701722696828 eV, DOS= 5.250427736068647
Energy: -10.050661682656788 eV, DOS= 3.6848661810534256
Energy: -10.010621642616748 eV, DOS= 2.9945301348110855
Energy: -9.970581602576708 eV, DOS= 2.6454777783688144
Energy: -9.930541562536668 eV, DOS= 2.4501516735661935
Energy: -9.890501522496628 eV, DOS= 2.3329081178608635
Energy: -9.850461482456588 eV, DOS= 2.259184061491215
Energy: -9.810421442416548 eV, DOS= 2.211532780980782
Energy: -9.770381402376508 eV, DOS= 2.1804244926541214
Energy: -9.730341362336468 eV, DOS= 2.160313551934415
Energy: -9.690301322296428 eV, DOS= 2.147801681929806
Energy: -9.650261282256388 eV, DOS= 2.14071534851463
Energy: -9.610221242216348 eV, DOS= 2.1376133812698175
Energy: -9.570181202176308 eV, DOS= 2.1375104519080312
Energy: -9.530141162136267 eV, DOS= 2.139714877913987
Energy: -9.490101122096227 eV, DOS= 2.143729853258052
Energy: -9.450061082056187 eV, DOS= 2.1491913105491016
Energy: -9.410021042016147 eV, DOS= 2.155827694655292
Energy: -9.369981001976107 eV, DOS= 2.1634332541761645
Energy: -9.329940961936067 eV, DOS= 2.1718499042289405
Energy: -9.289900921896027 eV, DOS= 2.1809546587396618
Energy: -9.249860881855987 eV, DOS= 2.190650762158111
Energy: -9.209820841815947 eV, DOS= 2.200861327715448
Energy: -9.169780801775907 eV, DOS= 2.2115247048707816
Energy: -9.129740761735867 eV, DOS= 2.2225910594322102
Energy: -9.089700721695827 eV, DOS= 2.2340198170062626
Energy: -9.049660681655787 eV, DOS= 2.2457777296198387
Energy: -9.009620641615747 eV, DOS= 2.25783739792868
Energy: -8.969580601575707 eV, DOS= 2.270176130439907
Energy: -8.929540561535667 eV, DOS= 2.282775054777381
Energy: -8.889500521495627 eV, DOS= 2.295618419363378
Energy: -8.849460481455587 eV, DOS= 2.308693040332557
Energy: -8.809420441415547 eV, DOS= 2.321987860197615
Energy: -8.769380401375507 eV, DOS= 2.3354935932228216
Energy: -8.729340361335467 eV, DOS= 2.349202438599719
Energy: -8.689300321295427 eV, DOS= 2.363107847030774
Energy: -8.649260281255387 eV, DOS= 2.3772043296747802
Energy: -8.609220241215347 eV, DOS= 2.391487300911873
Energy: -8.569180201175307 eV, DOS= 2.4059529482761426
Energy: -8.529140161135267 eV, DOS= 2.4205981243392003
Energy: -8.489100121095227 eV, DOS= 2.435420256428809
Energy: -8.449060081055187 eV, DOS= 2.4504172709157515
Energy: -8.409020041015147 eV, DOS= 2.465587529458367
Energy: -8.368980000975107 eV, DOS= 2.48092977511175
Energy: -8.328939960935067 eV, DOS= 2.4964430866093865
Energy: -8.288899920895027 eV, DOS= 2.5121268394477703
Energy: -8.248859880854987 eV, DOS= 2.52798067265486
Energy: -8.208819840814947 eV, DOS= 2.5440044603292895
Energy: -8.168779800774907 eV, DOS= 2.560198287197442
Energy: -8.128739760734867 eV, DOS= 2.5765624275675445
Energy: -8.088699720694827 eV, DOS= 2.593097327166814
Energy: -8.048659680654787 eV, DOS= 2.609803587433547
Energy: -8.008619640614747 eV, DOS= 2.6266819519051956
Energy: -7.9685796005747065 eV, DOS= 2.6437332944055374
Energy: -7.9285395605346665 eV, DOS= 2.6609586087772876
Energy: -7.888499520494626 eV, DOS= 2.6783589999476685
Energy: -7.848459480454586 eV, DOS= 2.6959356761491864
Energy: -7.808419440414546 eV, DOS= 2.713689942140995
Energy: -7.768379400374506 eV, DOS= 2.731623193302916
Energy: -7.728339360334466 eV, DOS= 2.7497369104906895
Energy: -7.688299320294426 eV, DOS= 2.7680326555575503
Energy: -7.648259280254386 eV, DOS= 2.7865120674631516
Energy: -7.608219240214346 eV, DOS= 2.8051768588965094
Energy: -7.568179200174306 eV, DOS= 2.8240288133573057
Energy: -7.528139160134266 eV, DOS= 2.8430697826403692
Energy: -7.488099120094226 eV, DOS= 2.8623016846808134
Energy: -7.448059080054186 eV, DOS= 2.8817265017197125
Energy: -7.408019040014146 eV, DOS= 2.9013462787579565
Energy: -7.367978999974106 eV, DOS= 2.921163122269062
Energy: -7.327938959934066 eV, DOS= 2.9411791991439222
Energy: -7.287898919894026 eV, DOS= 2.9613967358484334
Energy: -7.247858879853986 eV, DOS= 2.981818017772403
Energy: -7.207818839813946 eV, DOS= 3.0024453887542357
Energy: -7.167778799773906 eV, DOS= 3.023281250766661
Energy: -7.127738759733866 eV, DOS= 3.0443280637511654
Energy: -7.087698719693826 eV, DOS= 3.0655883455897603
Energy: -7.047658679653786 eV, DOS= 3.087064672204644
Energy: -7.007618639613746 eV, DOS= 3.1087596777780764
Energy: -6.967578599573706 eV, DOS= 3.130676055085046
Energy: -6.927538559533666 eV, DOS= 3.1528165559322665
Energy: -6.887498519493626 eV, DOS= 3.175183991699226
Energy: -6.847458479453586 eV, DOS= 3.197781233975958
Energy: -6.807418439413546 eV, DOS= 3.2206112152948756
Energy: -6.767378399373506 eV, DOS= 3.2436769299526684
Energy: -6.727338359333466 eV, DOS= 3.2669814349208144
Energy: -6.687298319293426 eV, DOS= 3.2905278508418867
Energy: -6.647258279253386 eV, DOS= 3.3143193631110632
Energy: -6.607218239213346 eV, DOS= 3.3383592230413646
Energy: -6.567178199173306 eV, DOS= 3.362650749112458
Energy: -6.527138159133266 eV, DOS= 3.3871973283027694
Energy: -6.4870981190932255 eV, DOS= 3.412002417505025
Energy: -6.4470580790531855 eV, DOS= 3.4370695450257456
Energy: -6.4070180390131455 eV, DOS= 3.4624023121702914
Energy: -6.3669779989731055 eV, DOS= 3.4880043949134856
Energy: -6.326937958933065 eV, DOS= 3.513879545658839
Energy: -6.286897918893025 eV, DOS= 3.5400315950864214
Energy: -6.246857878852985 eV, DOS= 3.5664644540936736
Energy: -6.206817838812945 eV, DOS= 3.5931821158293746
Energy: -6.166777798772905 eV, DOS= 3.620188657825234
Energy: -6.126737758732865 eV, DOS= 3.6474882442272256
Energy: -6.086697718692825 eV, DOS= 3.675085128129857
Energy: -6.046657678652785 eV, DOS= 3.702983654017571
Energy: -6.006617638612745 eV, DOS= 3.731188260317056
Energy: -5.966577598572705 eV, DOS= 3.7597034820637187
Energy: -5.926537558532665 eV, DOS= 3.7885339536883786
Energy: -5.886497518492625 eV, DOS= 3.8176844119280595
Energy: -5.846457478452585 eV, DOS= 3.847159698865601
Energy: -5.806417438412545 eV, DOS= 3.8769647651052224
Energy: -5.766377398372505 eV, DOS= 3.907104673088497
Energy: -5.726337358332465 eV, DOS= 3.937584600557331
Energy: -5.686297318292425 eV, DOS= 3.968409844171224
Energy: -5.646257278252385 eV, DOS= 3.9995858232852255
Energy: -5.606217238212345 eV, DOS= 4.031118083896636
Energy: -5.566177198172305 eV, DOS= 4.063012302767985
Energy: -5.526137158132265 eV, DOS= 4.095274291735245
Energy: -5.486097118092225 eV, DOS= 4.127910002209969
Energy: -5.446057078052185 eV, DOS= 4.160925529885321
Energy: -5.406017038012145 eV, DOS= 4.1943271196552825
Energy: -5.365976997972105 eV, DOS= 4.228121170759097
Energy: -5.325936957932065 eV, DOS= 4.262314242160949
Energy: -5.285896917892025 eV, DOS= 4.296913058178052
Energy: -5.245856877851985 eV, DOS= 4.331924514369553
Energy: -5.205816837811945 eV, DOS= 4.367355683699502
Energy: -5.165776797771905 eV, DOS= 4.403213822988712
Energy: -5.125736757731865 eV, DOS= 4.43950637967117
Energy: -5.085696717691825 eV, DOS= 4.476240998869781
Energy: -5.045656677651785 eV, DOS= 4.5134255308107285
Energy: -5.005616637611745 eV, DOS= 4.551068038592853
Energy: -4.9655765975717046 eV, DOS= 4.589176806332169
Energy: -4.9255365575316645 eV, DOS= 4.6277603477028935
Energy: -4.8854965174916245 eV, DOS= 4.666827414894889
Energy: -4.8454564774515845 eV, DOS= 4.7063870080129995
Energy: -4.8054164374115445 eV, DOS= 4.7464483849414325
Energy: -4.765376397371504 eV, DOS= 4.787021071700243
Energy: -4.725336357331464 eV, DOS= 4.828114873320988
Energy: -4.685296317291424 eV, DOS= 4.869739885272783
Energy: -4.645256277251384 eV, DOS= 4.911906505468655
Energy: -4.605216237211344 eV, DOS= 4.954625446887155
Energy: -4.565176197171304 eV, DOS= 4.997907750844569
Energy: -4.525136157131264 eV, DOS= 5.041764800956024
Energy: -4.485096117091224 eV, DOS= 5.086208337826795
Energy: -4.445056077051184 eV, DOS= 5.131250474515989
Energy: -4.405016037011144 eV, DOS= 5.176903712820948
Energy: -4.364975996971104 eV, DOS= 5.223180960430307
Energy: -4.324935956931064 eV, DOS= 5.270095548999442
Energy: -4.284895916891024 eV, DOS= 5.317661253204708
Energy: -4.244855876850984 eV, DOS= 5.365892310837063
Energy: -4.204815836810944 eV, DOS= 5.414803443999986
Energy: -4.164775796770904 eV, DOS= 5.464409881480218
Energy: -4.124735756730864 eV, DOS= 5.5147273823664715
Energy: -4.084695716690824 eV, DOS= 5.565772260995382
Energy: -4.044655676650784 eV, DOS= 5.617561413309498
Energy: -4.004615636610744 eV, DOS= 5.670112344719396
Energy: -3.964575596570704 eV, DOS= 5.723443199567619
Energy: -3.924535556530664 eV, DOS= 5.7775727923005284
Energy: -3.8844955164906203 eV, DOS= 5.832520640460735
Energy: -3.8444554764505803 eV, DOS= 5.8883069996230075
Energy: -3.8044154364105403 eV, DOS= 5.944952900403834
Energy: -3.7643753963705002 eV, DOS= 6.002480187687024
Energy: -3.72433535633046 eV, DOS= 6.060911562217171
Energy: -3.68429531629042 eV, DOS= 6.120270624725836
Energy: -3.64425527625038 eV, DOS= 6.180581922767371
Energy: -3.60421523621034 eV, DOS= 6.241871000456871
Energy: -3.5641751961703 eV, DOS= 6.3041644513165895
Energy: -3.52413515613026 eV, DOS= 6.367489974456468
Energy: -3.48409511609022 eV, DOS= 6.431876434330619
Energy: -3.44405507605018 eV, DOS= 6.49735392433338
Energy: -3.40401503601014 eV, DOS= 6.563953834521678
Energy: -3.3639749959701 eV, DOS= 6.631708923772771
Energy: -3.32393495593006 eV, DOS= 6.700653396715056
Energy: -3.28389491589002 eV, DOS= 6.770822985800235
Energy: -3.24385487584998 eV, DOS= 6.84225503891488
Energy: -3.20381483580994 eV, DOS= 6.914988612968781
Energy: -3.1637747957699 eV, DOS= 6.989064573935409
Energy: -3.12373475572986 eV, DOS= 7.064525703864772
Energy: -3.08369471568982 eV, DOS= 7.141416815437632
Energy: -3.0436546756497798 eV, DOS= 7.219784874684221
Energy: -3.0036146356097397 eV, DOS= 7.299679132551599
Energy: -2.9635745955696997 eV, DOS= 7.381151266069197
Energy: -2.9235345555296597 eV, DOS= 7.464255529939348
Energy: -2.8834945154896197 eV, DOS= 7.54904891946047
Energy: -2.8434544754495796 eV, DOS= 7.635591345785449
Energy: -2.8034144354095396 eV, DOS= 7.723945824622022
Energy: -2.7633743953694996 eV, DOS= 7.814178679598783
Energy: -2.7233343553294596 eV, DOS= 7.906359761652748
Energy: -2.6832943152894195 eV, DOS= 8.000562685942308
Energy: -2.6432542752493795 eV, DOS= 8.096865087958824
Energy: -2.6032142352093395 eV, DOS= 8.195348900697013
Energy: -2.5631741951692995 eV, DOS= 8.296100654962467
Energy: -2.5231341551292594 eV, DOS= 8.39921180513762
Energy: -2.4830941150892194 eV, DOS= 8.504779083006687
Energy: -2.4430540750491794 eV, DOS= 8.612904882559596
Energy: -2.4030140350091393 eV, DOS= 8.723697679059246
Energy: -2.3629739949690993 eV, DOS= 8.837272486078007
Energy: -2.3229339549290593 eV, DOS= 8.953751354692837
Energy: -2.2828939148890193 eV, DOS= 9.07326391959084
Energy: -2.2428538748489792 eV, DOS= 9.195947997488137
Energy: -2.202813834808939 eV, DOS= 9.321950244027216
Energy: -2.162773794768899 eV, DOS= 9.451426876209606
Energy: -2.122733754728859 eV, DOS= 9.584544468470877
Energy: -2.082693714688819 eV, DOS= 9.721480831750505
Energy: -2.042653674648779 eV, DOS= 9.862425986389669
Energy: -2.002613634608739 eV, DOS= 10.007583241466346
Energy: -1.962573594568699 eV, DOS= 10.157170395321092
Energy: -1.922533554528659 eV, DOS= 10.311421074631854
Energy: -1.882493514488619 eV, DOS= 10.470586232597011
Energy: -1.842453474448579 eV, DOS= 10.634935830743808
Energy: -1.802413434408539 eV, DOS= 10.804760733837732
Energy: -1.762373394368499 eV, DOS= 10.980374853645483
Energy: -1.722333354328459 eV, DOS= 11.162117585355835
Energy: -1.6822933142884189 eV, DOS= 11.35035659094337
Energy: -1.6422532742483789 eV, DOS= 11.545490997617343
Energy: -1.6022132342083388 eV, DOS= 11.747955098147873
Energy: -1.5621731941682988 eV, DOS= 11.958222665447524
Energy: -1.5221331541282588 eV, DOS= 12.176812029645255
Energy: -1.4820931140882188 eV, DOS= 12.40429211731806
Energy: -1.4420530740481787 eV, DOS= 12.64128972819503
Energy: -1.4020130340081387 eV, DOS= 12.888498439039173
Energy: -1.3619729939680987 eV, DOS= 13.146689702645382
Energy: -1.3219329539280587 eV, DOS= 13.416726996878422
Energy: -1.2818929138880186 eV, DOS= 13.699584357707344
Energy: -1.2418528738479786 eV, DOS= 13.996371462280699
Energy: -1.2018128338079386 eV, DOS= 14.308368939172404
Energy: -1.1617727937678985 eV, DOS= 14.637080468586253
Energy: -1.1217327537278585 eV, DOS= 14.98431407331288
Energy: -1.0816927136878185 eV, DOS= 15.352317635795345
Energy: -1.0416526736477785 eV, DOS= 15.74402330904482
Energy: -1.0016126336077384 eV, DOS= 16.16353216003278
Energy: -0.9615725935676984 eV, DOS= 16.617194879366103
Energy: -0.9215325535276584 eV, DOS= 17.11641726772313
Energy: -0.8814925134876184 eV, DOS= 17.686648059437402
Energy: -0.8414524734475783 eV, DOS= 18.40710175784724
Energy: -0.8014124334075383 eV, DOS= 19.724619980691855
Energy: -0.7613723933674983 eV, DOS= 25.93454549564039
Energy: -0.7213323533274583 eV, DOS= 20.09187236332437
Energy: -0.6812923132874182 eV, DOS= 20.812462196617354
Energy: -0.6412522732473782 eV, DOS= 24.419206491153847
Energy: -0.6012122332073382 eV, DOS= 23.305599997270395
Energy: -0.5611721931672982 eV, DOS= 22.7561590372405
Energy: -0.5211321531272581 eV, DOS= 23.897467364224422
Energy: -0.4810921130872181 eV, DOS= 26.690940315365317
Energy: -0.4410520730471781 eV, DOS= 43.48038237598622
Energy: -0.40101203300713806 eV, DOS= 30.893975144710875
Energy: -0.36097199296709803 eV, DOS= 53.68684906733481
Energy: -0.320931952927058 eV, DOS= 35.48574067881716
Energy: -0.280891912887018 eV, DOS= 32.92233170648539
Energy: -0.24085187284697795 eV, DOS= 34.03784648082794
Energy: -0.20081183280693793 eV, DOS= 36.00227391037041
Energy: -0.1607717927668979 eV, DOS= 38.528405782942826
Energy: -0.12073175272685788 eV, DOS= 41.647150186851995
Energy: -0.08069171268681785 eV, DOS= 45.5152320774736
Energy: -0.040651672646777826 eV, DOS= 50.419578518419044
Energy: -0.0006116326067377997 eV, DOS= 56.85813231546884
Energy: 0.039428407433302226 eV, DOS= 65.72459299603263
Energy: 0.07946844747334225 eV, DOS= 78.6538604187994
Energy: 0.11950848751338228 eV, DOS= 98.0457107107999
Energy: 0.1595485275534223 eV, DOS= 120.98248082410412
Energy: 0.19958856759346233 eV, DOS= 122.08521683354613
Energy: 0.23962860763350236 eV, DOS= 100.70406821133807
Energy: 0.2796686476735424 eV, DOS= 77.66258074564763
Energy: 0.3197086877135824 eV, DOS= 57.9196632664096
Energy: 0.35974872775362243 eV, DOS= 47.498272312506494
Energy: 0.39978876779366246 eV, DOS= 45.17804949887591
Energy: 0.4398288078337025 eV, DOS= 47.85845665521454
Energy: 0.4798688478737425 eV, DOS= 53.28586336570986
Energy: 0.5199088879137825 eV, DOS= 59.08838333035445
Energy: 0.5599489279538226 eV, DOS= 60.8178209535247
Energy: 0.5999889679938626 eV, DOS= 56.94967283575639
Energy: 0.6400290080339026 eV, DOS= 55.49605824959873
Energy: 0.6800690480739426 eV, DOS= 57.87608788437814
Energy: 0.7201090881139827 eV, DOS= 62.33640290843092
Energy: 0.7601491281540227 eV, DOS= 67.9158599117557
Energy: 0.8001891681940627 eV, DOS= 75.24206722979497
Energy: 0.8402292082341027 eV, DOS= 96.44915086821958
Energy: 0.8802692482741428 eV, DOS= 167.33625100728514
Energy: 0.9203092883141828 eV, DOS= 118.01274947608356
Energy: 0.9603493283542228 eV, DOS= 92.50636014630078
Energy: 1.0003893683942628 eV, DOS= 83.42382036947826
Energy: 1.0404294084343029 eV, DOS= 69.9274388690739
Energy: 1.080469448474343 eV, DOS= 59.19701597279734
Energy: 1.120509488514383 eV, DOS= 51.7187702170248
Energy: 1.160549528554423 eV, DOS= 46.34954147319376
Energy: 1.200589568594463 eV, DOS= 42.506244632267
Energy: 1.240629608634503 eV, DOS= 40.35224869508627
Energy: 1.280669648674543 eV, DOS= 42.831824432110814
Energy: 1.320709688714583 eV, DOS= 48.25852209871403
Energy: 1.360749728754623 eV, DOS= 35.30592546334993
Energy: 1.400789768794663 eV, DOS= 31.044504908004804
Energy: 1.4408298088347031 eV, DOS= 28.999764180287084
Energy: 1.4808698488747432 eV, DOS= 27.78664514003614
Energy: 1.5209098889147832 eV, DOS= 27.269269086334788
Energy: 1.5609499289548232 eV, DOS= 27.814414962511666
Energy: 1.6009899689948632 eV, DOS= 30.514189711747587
Energy: 1.6410300090349033 eV, DOS= 36.72324379420426
Energy: 1.6810700490749433 eV, DOS= 41.32079469918603
Energy: 1.7211100891149833 eV, DOS= 37.98036587270214
Energy: 1.7611501291550233 eV, DOS= 34.0744095252412
Energy: 1.8011901691950634 eV, DOS= 32.827536117187435
Energy: 1.8412302092351034 eV, DOS= 33.52764241141964
Energy: 1.8812702492751434 eV, DOS= 33.06904935923252
Energy: 1.9213102893151834 eV, DOS= 31.461847552362403
Energy: 1.9613503293552235 eV, DOS= 32.2935761516739
Energy: 2.0013903693952635 eV, DOS= 37.75717380452875
Energy: 2.0414304094353035 eV, DOS= 50.07975275235274
Energy: 2.0814704494753435 eV, DOS= 65.09841953710016
Energy: 2.1215104895153836 eV, DOS= 52.75933480403267
Energy: 2.1615505295554236 eV, DOS= 40.395204129904194
Energy: 2.2015905695954636 eV, DOS= 36.60773636121512
Energy: 2.2416306096355036 eV, DOS= 39.09968887438111
Energy: 2.2816706496755437 eV, DOS= 73.26921269569725
Energy: 2.3217106897155837 eV, DOS= 49.29472854534451
Energy: 2.3617507297556237 eV, DOS= 34.71390115249518
Energy: 2.4017907697956637 eV, DOS= 32.56231068405055
Energy: 2.4418308098357038 eV, DOS= 35.95781916934704
Energy: 2.4818708498757474 eV, DOS= 45.84272123830375
Energy: 2.5219108899157874 eV, DOS= 48.48740347170113
Energy: 2.5619509299558274 eV, DOS= 40.3560423199766
Energy: 2.6019909699958674 eV, DOS= 36.27518183740322
Energy: 2.6420310100359075 eV, DOS= 39.18188287314462
Energy: 2.6820710500759475 eV, DOS= 53.84342353577922
Energy: 2.7221110901159875 eV, DOS= 47.063023475040836
Energy: 2.7621511301560275 eV, DOS= 44.26600456350353
Energy: 2.8021911701960676 eV, DOS= 49.89906161499871
Energy: 2.8422312102361076 eV, DOS= 64.72360145564181
Energy: 2.8822712502761476 eV, DOS= 53.158283089360914
Energy: 2.9223112903161876 eV, DOS= 51.58952760621516
Energy: 2.9623513303562277 eV, DOS= 56.2939458567882
Energy: 3.0023913703962677 eV, DOS= 46.823820234943504
Energy: 3.0424314104363077 eV, DOS= 39.907355121415314
Energy: 3.0824714504763477 eV, DOS= 38.638521940256226
Energy: 3.1225114905163878 eV, DOS= 40.898970514264576
Energy: 3.162551530556428 eV, DOS= 46.2313667199504
Energy: 3.202591570596468 eV, DOS= 54.18827767928663
Energy: 3.242631610636508 eV, DOS= 61.50841401115561
Energy: 3.282671650676548 eV, DOS= 65.72244671621564
Energy: 3.322711690716588 eV, DOS= 69.00342037350595
Energy: 3.362751730756628 eV, DOS= 71.32412327386952
Energy: 3.402791770796668 eV, DOS= 71.89382306289683
Energy: 3.442831810836708 eV, DOS= 70.91421983629571
Energy: 3.482871850876748 eV, DOS= 69.18743712916411
Energy: 3.522911890916788 eV, DOS= 67.06081249279578
Energy: 3.562951930956828 eV, DOS= 63.835198941584
Energy: 3.602991970996868 eV, DOS= 58.92667001526503
Energy: 3.643032011036908 eV, DOS= 52.9530915745366
Energy: 3.683072051076948 eV, DOS= 47.0807113330626
Energy: 3.723112091116988 eV, DOS= 42.04655832999164
Energy: 3.763152131157028 eV, DOS= 38.02946406475992
Energy: 3.803192171197068 eV, DOS= 34.92072813958894
Energy: 3.8432322112371082 eV, DOS= 32.534172244410215
Energy: 3.8832722512771483 eV, DOS= 30.69516919959211
Energy: 3.9233122913171883 eV, DOS= 29.264144123117426
Energy: 3.9633523313572283 eV, DOS= 28.135844569942737
Energy: 4.003392371397268 eV, DOS= 27.232396216599675
Energy: 4.043432411437308 eV, DOS= 26.49626325347305
Energy: 4.083472451477348 eV, DOS= 25.88465154217311
Energy: 4.123512491517388 eV, DOS= 25.365413627957594
Energy: 4.163552531557428 eV, DOS= 24.91414739147566
Energy: 4.2035925715974685 eV, DOS= 24.512161079961746
Energy: 4.2436326116375085 eV, DOS= 24.145044219975954
Energy: 4.2836726516775485 eV, DOS= 23.801655741765575
Energy: 4.3237126917175885 eV, DOS= 23.47339780014318
Energy: 4.363752731757629 eV, DOS= 23.15368507382375
Energy: 4.403792771797669 eV, DOS= 22.8375480733308
Energy: 4.443832811837709 eV, DOS= 22.521328741474836
Energy: 4.483872851877749 eV, DOS= 22.20244017164793
Energy: 4.523912891917789 eV, DOS= 21.87917156058256
Energy: 4.563952931957829 eV, DOS= 21.550525883936256
Energy: 4.603992971997869 eV, DOS= 21.21608212714919
Energy: 4.644033012037909 eV, DOS= 20.87587682399781
Energy: 4.684073052077949 eV, DOS= 20.530301568434762
Energy: 4.724113092117989 eV, DOS= 20.18001436853486
Energy: 4.764153132158029 eV, DOS= 19.825863421516107
Energy: 4.804193172198069 eV, DOS= 19.468822267103047
Energy: 4.844233212238109 eV, DOS= 19.10993544298105
Energy: 4.884273252278149 eV, DOS= 18.750273808907895
Energy: 4.924313292318189 eV, DOS= 18.390898687738847
Energy: 4.964353332358229 eV, DOS= 18.032833934220875
Energy: 5.004393372398269 eV, DOS= 17.677045011839056
Energy: 5.044433412438309 eV, DOS= 17.32442414795557
Energy: 5.084473452478349 eV, DOS= 16.975780652976564
Energy: 5.124513492518389 eV, DOS= 16.63183552955657
Energy: 5.164553532558429 eV, DOS= 16.293219558814883
Energy: 5.204593572598469 eV, DOS= 15.960474126483643
Energy: 5.244633612638509 eV, DOS= 15.634054136894896
Energy: 5.284673652678549 eV, DOS= 15.314332451227532
Energy: 5.324713692718589 eV, DOS= 15.001605373957508
Energy: 5.364753732758629 eV, DOS= 14.69609879449509
Energy: 5.404793772798669 eV, DOS= 14.397974667226368
Energy: 5.444833812838709 eV, DOS= 14.107337581132544
Energy: 5.484873852878749 eV, DOS= 13.82424122927656
Energy: 5.524913892918789 eV, DOS= 13.548694638661958
Energy: 5.564953932958829 eV, DOS= 13.280668062729482
Energy: 5.604993972998869 eV, DOS= 13.020098472732743
Energy: 5.645034013038909 eV, DOS= 12.766894611295216
Energy: 5.685074053078949 eV, DOS= 12.52094159248862
Energy: 5.7251140931189894 eV, DOS= 12.282105048719622
Energy: 5.7651541331590295 eV, DOS= 12.050234836393948
Energy: 5.8051941731990695 eV, DOS= 11.825168320565966
Energy: 5.8452342132391095 eV, DOS= 11.60673326422957
Energy: 5.8852742532791495 eV, DOS= 11.394750351178487
Energy: 5.92531429331919 eV, DOS= 11.189035372976385
Energy: 5.96535433335923 eV, DOS= 10.989401110909586
Energy: 6.00539437339927 eV, DOS= 10.795658943231755
Energy: 6.04543441343931 eV, DOS= 10.607620206795524
Energy: 6.08547445347935 eV, DOS= 10.425097340510657
Energy: 6.12551449351939 eV, DOS= 10.24790483618584
Energy: 6.16555453355943 eV, DOS= 10.075860020247875
Energy: 6.20559457359947 eV, DOS= 9.908783687766512
Energy: 6.24563461363951 eV, DOS= 9.746500608158696
Energy: 6.28567465367955 eV, DOS= 9.58883991995974
Energy: 6.32571469371959 eV, DOS= 9.435635430190594
Energy: 6.36575473375963 eV, DOS= 9.286725832091294
Energy: 6.40579477379967 eV, DOS= 9.141954853394079
Energy: 6.44583481383971 eV, DOS= 9.001171345832033
Energy: 6.48587485387975 eV, DOS= 8.86422932525305
Energy: 6.52591489391979 eV, DOS= 8.730987970506531
Energy: 6.56595493395983 eV, DOS= 8.601311588206066
Energy: 6.60599497399987 eV, DOS= 8.475069549508682
Energy: 6.64603501403991 eV, DOS= 8.352136204217242
Energy: 6.68607505407995 eV, DOS= 8.232390776757466
Energy: 6.72611509411999 eV, DOS= 8.115717247932784
Energy: 6.76615513416003 eV, DOS= 8.002004225784658
Energy: 6.80619517420007 eV, DOS= 7.8911448083826
Energy: 6.84623521424011 eV, DOS= 7.7830364409358355
Energy: 6.88627525428015 eV, DOS= 7.677580769235349
Energy: 6.92631529432019 eV, DOS= 7.57468349111078
Energy: 6.96635533436023 eV, DOS= 7.474254207298392
Energy: 7.00639537440027 eV, DOS= 7.376206272879419
Energy: 7.04643541444031 eV, DOS= 7.2804566502297385
Energy: 7.08647545448035 eV, DOS= 7.18692576424857
Energy: 7.12651549452039 eV, DOS= 7.095537360477893
Energy: 7.16655553456043 eV, DOS= 7.006218366593203
Energy: 7.20659557460047 eV, DOS= 6.918898757635491
Energy: 7.24663561464051 eV, DOS= 6.833511425262945
Energy: 7.2866756546805505 eV, DOS= 6.749992051214112
Energy: 7.3267156947205905 eV, DOS= 6.668278985121161
Energy: 7.3667557347606305 eV, DOS= 6.588313126740063
Energy: 7.4067957748006705 eV, DOS= 6.510037812633278
Energy: 7.4468358148407106 eV, DOS= 6.433398707293436
Energy: 7.486875854880751 eV, DOS= 6.358343698670135
Energy: 7.526915894920791 eV, DOS= 6.2848227980329945
Energy: 7.566955934960831 eV, DOS= 6.212788044089369
Energy: 7.606995975000871 eV, DOS= 6.142193411254267
Energy: 7.647036015040911 eV, DOS= 6.072994721961115
Energy: 7.687076055080951 eV, DOS= 6.0051495628916856
Energy: 7.727116095120991 eV, DOS= 5.938617204996663
Energy: 7.767156135161031 eV, DOS= 5.873358527175929
Energy: 7.807196175201071 eV, DOS= 5.809335943482258
Energy: 7.847236215241111 eV, DOS= 5.746513333711848
Energy: 7.887276255281151 eV, DOS= 5.684855977249925
Energy: 7.927316295321191 eV, DOS= 5.624330490030379
Energy: 7.967356335361231 eV, DOS= 5.564904764481279
Energy: 8.007396375401271 eV, DOS= 5.506547912326082
Energy: 8.047436415441311 eV, DOS= 5.449230210109909
Energy: 8.087476455481351 eV, DOS= 5.392923047330812
Energy: 8.127516495521391 eV, DOS= 5.337598877053436
Energy: 8.167556535561431 eV, DOS= 5.283231168893045
Energy: 8.207596575601471 eV, DOS= 5.229794364251909
Energy: 8.247636615641511 eV, DOS= 5.177263833707717
Energy: 8.287676655681551 eV, DOS= 5.125615836443543
Energy: 8.327716695721591 eV, DOS= 5.074827481627391
Energy: 8.367756735761631 eV, DOS= 5.0248766916387675
Energy: 8.407796775801671 eV, DOS= 4.975742167058262
Energy: 8.447836815841711 eV, DOS= 4.927403353329635
Energy: 8.487876855881751 eV, DOS= 4.879840409011171
Energy: 8.527916895921791 eV, DOS= 4.833034175540615
Energy: 8.567956935961831 eV, DOS= 4.7869661484348045
Energy: 8.607996976001871 eV, DOS= 4.741618449853976
Energy: 8.648037016041911 eV, DOS= 4.696973802464208
Energy: 8.688077056081951 eV, DOS= 4.653015504528757
Energy: 8.728117096121991 eV, DOS= 4.609727406171721
Energy: 8.768157136162031 eV, DOS= 4.567093886751727
Energy: 8.808197176202071 eV, DOS= 4.525099833291697
Energy: 8.848237216242111 eV, DOS= 4.483730619911534
Energy: 8.888277256282151 eV, DOS= 4.442972088213481
Energy: 8.928317296322192 eV, DOS= 4.402810528572822
Energy: 8.968357336362232 eV, DOS= 4.3632326622883175
Energy: 9.008397376402272 eV, DOS= 4.324225624549443
Energy: 9.048437416442312 eV, DOS= 4.285776948180823
Energy: 9.088477456482352 eV, DOS= 4.247874548124425
Energy: 9.128517496522392 eV, DOS= 4.21050670662275
Energy: 9.168557536562432 eV, DOS= 4.17366205906889
Energy: 9.208597576602472 eV, DOS= 4.137329580490365
Energy: 9.248637616642512 eV, DOS= 4.10149857263625
Energy: 9.288677656682552 eV, DOS= 4.066158651636273
Energy: 9.328717696722592 eV, DOS= 4.031299736205635
Energy: 9.368757736762632 eV, DOS= 3.996912036368736
Energy: 9.408797776802672 eV, DOS= 3.9629860426750705
Energy: 9.448837816842712 eV, DOS= 3.9295125158851794
Energy: 9.488877856882752 eV, DOS= 3.896482477103915
Energy: 9.528917896922792 eV, DOS= 3.8638871983373075
Energy: 9.568957936962832 eV, DOS= 3.8317181934556297
Energy: 9.608997977002872 eV, DOS= 3.799967209541419
Energy: 9.649038017042912 eV, DOS= 3.7686262186041564
Energy: 9.689078057082952 eV, DOS= 3.7376874096460933
Energy: 9.729118097122992 eV, DOS= 3.7071431810586613
Energy: 9.769158137163032 eV, DOS= 3.67698613333944
Energy: 9.809198177203072 eV, DOS= 3.647209062108693
Energy: 9.849238217243112 eV, DOS= 3.617804951417217
Energy: 9.889278257283152 eV, DOS= 3.5887669673264484
Energy: 9.929318297323192 eV, DOS= 3.5600884517530607
Energy: 9.969358337363232 eV, DOS= 3.5317629165625055
Energy: 10.009398377403272 eV, DOS= 3.5037840379012954
Energy: 10.049438417443312 eV, DOS= 3.476145650757874
Energy: 10.089478457483352 eV, DOS= 3.4488417437396874
Energy: 10.129518497523392 eV, DOS= 3.421866454058943
Energy: 10.169558537563432 eV, DOS= 3.3952140627151883
Energy: 10.209598577603472 eV, DOS= 3.3688789898685485
Energy: 10.249638617643512 eV, DOS= 3.342855790392778
Energy: 10.289678657683552 eV, DOS= 3.317139149601159
Energy: 10.329718697723592 eV, DOS= 3.2917238791376233
Energy: 10.369758737763632 eV, DOS= 3.2666049130255934
Energy: 10.409798777803672 eV, DOS= 3.241777303867316
Energy: 10.449838817843712 eV, DOS= 3.217236219188247

plt.semilogy(Elist, DOS1, Elist, DOS2)
plt.legend(('Analytical Integration', 'Numerical Integration'))
plt.xlabel(r'$E-E_F$ (eV)')
plt.ylabel('Density of States')

Text(0, 0.5, 'Density of States')

IV Characteristic Comparison

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:

\[I(V)= \frac{q^2}{h}\int_{\mu - \frac{qV}{2}}^{\mu + \frac{qV}{2}} T(E, V) dE\]

which is calculated after convergence using the quickCurrent() and quickCurrentE() functions from transport.py (NOTE: This calculation can take some time to run):

# Voltage from 0 to 0.5 to -0.5 to 0
Vlist = list(np.arange(0.1, 0.5, 0.1))
Vlist += list(np.arange(0.5, -0.5, -0.1))
Vlist +=  list(np.arange(-0.5, 0.1, 0.1))
Ilist = []
IlistE =[]
for V in Vlist:
    print(f'SETTING VOLTAGE: {V} V')
    negf.setVoltage(V, fermi=negf.fermi)
    negf.SCF(1e-3, 0.02)
    negf2.setVoltage(V, fermi=negf.fermi)
    negf2.SCF(1e-3, 0.02)
    I = quickCurrent(negf.F, negf.S, negf.sigma1, negf.sigma2, negf.fermi, V)
    I2 = quickCurrentE(negf2.F, negf2.S, negf2.g, negf2.fermi, V)
    Ilist.append(I)
    IlistE.append(I2)
    print(f'CALCULATED CURRENT Energy independent -  {I} A, Energy dependent - {I2} A')
print('IV COMPLETE!')

SETTING VOLTAGE: 0.1 V
E-field set to 12.62809249634691 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:26 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.50E-04 | RMSDP: 7.31E-05
SCF energy:  -79.48223946687276
Energy difference is: 2.693E-05
##########################################
Convergence achieved after 0 iterations!
--- 161.98023009300232 seconds ---

SCF Loop exited at Wed Jan 22 22:52:27 2025
Predicted HOMO: -9.66 eV , Predicted LUMO 2.70 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.879 eV | Occ = 1.000
Energy =  -276.857 eV | Occ = 1.000
Energy =   -20.816 eV | Occ = 1.000
Energy =   -17.081 eV | Occ = 0.999
Energy =   -12.208 eV | Occ = 0.999
Energy =   -12.208 eV | Occ = 0.999
Energy =    -9.897 eV | Occ = 0.979
Energy =    -9.662 eV | Occ = 0.950
Energy =    -9.662 eV | Occ = 0.950
Energy =     2.713 eV | Occ = 0.008
Energy =     4.419 eV | Occ = 0.014
Energy =     4.571 eV | Occ = 0.002
Energy =     4.571 eV | Occ = 0.002
Energy =     5.003 eV | Occ = 0.004
Energy =     5.003 eV | Occ = 0.004
Energy =     6.122 eV | Occ = 0.006
Energy =    13.563 eV | Occ = 0.002
Energy =    14.389 eV | Occ = 0.001
Energy =    14.389 eV | Occ = 0.001
Energy =    16.174 eV | Occ = 0.004
Energy =    16.174 eV | Occ = 0.004
Energy =    17.761 eV | Occ = 0.005
Energy =    23.682 eV | Occ = 0.002
Energy =    23.682 eV | Occ = 0.002
Energy =    24.112 eV | Occ = 0.001
Energy =    24.550 eV | Occ = 0.001
Energy =    24.550 eV | Occ = 0.001
Energy =    26.574 eV | Occ = 0.005
Energy =    28.950 eV | Occ = 0.011
Energy =    35.650 eV | Occ = 0.000
Energy =    35.651 eV | Occ = 0.000
Energy =    38.864 eV | Occ = 0.027
Energy =    45.669 eV | Occ = 0.000
Energy =    45.669 eV | Occ = 0.000
Energy =    50.628 eV | Occ = 0.000
Energy =    55.665 eV | Occ = 0.000
Energy =    55.698 eV | Occ = 0.000
Energy =    56.660 eV | Occ = 0.000
Energy =    56.661 eV | Occ = 0.000
Energy =    56.809 eV | Occ = 0.000
Energy =    56.809 eV | Occ = 0.000
Energy =    62.371 eV | Occ = 0.000
Energy =    62.371 eV | Occ = 0.000
Energy =    63.340 eV | Occ = 0.002
Energy =    68.284 eV | Occ = 0.000
Energy =    68.284 eV | Occ = 0.000
Energy =    73.023 eV | Occ = 0.000
Energy =    74.347 eV | Occ = 0.000
Energy =    77.340 eV | Occ = 0.000
Energy =    77.340 eV | Occ = 0.000
Energy =    80.541 eV | Occ = 0.000
Energy =    80.541 eV | Occ = 0.000
Energy =    87.557 eV | Occ = 0.000
Energy =    90.025 eV | Occ = 0.000
Energy =    92.661 eV | Occ = 0.001
Energy =    92.661 eV | Occ = 0.000
Energy =    96.964 eV | Occ = 0.001
Energy =    96.964 eV | Occ = 0.000
Energy =   117.532 eV | Occ = 0.003
Energy =   124.436 eV | Occ = 0.004
=========================
E-field set to 12.62809249634691 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:27 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.09E-03 | RMSDP: 2.57E-04
SCF energy:  -79.48161647063813
Energy difference is: -4.442E-05

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.16E-03 | RMSDP: 2.59E-04
SCF energy:  -79.48163211820871
Energy difference is: -1.565E-05

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.18E-03 | RMSDP: 2.58E-04
SCF energy:  -79.48163264512525
Energy difference is: -5.269E-07

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.17E-03 | RMSDP: 2.55E-04
SCF energy:  -79.48162562218128
Energy difference is: 7.023E-06

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  -5.53970126+5.51602962e-11j   89.25882447-1.37058145e-10j
 -123.16717678+1.09682140e-10j   40.44805357-2.77842915e-11j]
Total number of electrons (NEGF): 17.99
MaxDP: 1.15E-03 | RMSDP: 2.50E-04
SCF energy:  -79.4810819130897
Energy difference is: 5.437E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 8.13E-05 | RMSDP: 2.97E-05
SCF energy:  -79.48109051006304
Energy difference is: -8.597E-06
##########################################
Convergence achieved after 5 iterations!
--- 134.46282482147217 seconds ---

SCF Loop exited at Wed Jan 22 22:52:32 2025
Predicted HOMO: -9.69 eV , Predicted LUMO 2.68 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.895 eV | Occ = 1.000
Energy =  -276.890 eV | Occ = 1.000
Energy =   -20.844 eV | Occ = 1.000
Energy =   -17.111 eV | Occ = 0.999
Energy =   -12.236 eV | Occ = 0.999
Energy =   -12.236 eV | Occ = 0.999
Energy =    -9.924 eV | Occ = 0.978
Energy =    -9.689 eV | Occ = 0.951
Energy =    -9.689 eV | Occ = 0.951
Energy =     2.675 eV | Occ = 0.008
Energy =     4.283 eV | Occ = 0.014
Energy =     4.546 eV | Occ = 0.002
Energy =     4.546 eV | Occ = 0.002
Energy =     4.973 eV | Occ = 0.004
Energy =     4.973 eV | Occ = 0.004
Energy =     6.098 eV | Occ = 0.006
Energy =    13.536 eV | Occ = 0.002
Energy =    14.361 eV | Occ = 0.001
Energy =    14.361 eV | Occ = 0.001
Energy =    16.148 eV | Occ = 0.004
Energy =    16.148 eV | Occ = 0.004
Energy =    17.712 eV | Occ = 0.005
Energy =    23.658 eV | Occ = 0.002
Energy =    23.658 eV | Occ = 0.002
Energy =    24.067 eV | Occ = 0.001
Energy =    24.525 eV | Occ = 0.001
Energy =    24.525 eV | Occ = 0.001
Energy =    26.408 eV | Occ = 0.006
Energy =    28.953 eV | Occ = 0.011
Energy =    35.621 eV | Occ = 0.000
Energy =    35.622 eV | Occ = 0.000
Energy =    39.011 eV | Occ = 0.026
Energy =    45.641 eV | Occ = 0.000
Energy =    45.641 eV | Occ = 0.000
Energy =    50.600 eV | Occ = 0.000
Energy =    55.641 eV | Occ = 0.000
Energy =    55.663 eV | Occ = 0.000
Energy =    56.633 eV | Occ = 0.000
Energy =    56.633 eV | Occ = 0.000
Energy =    56.780 eV | Occ = 0.000
Energy =    56.780 eV | Occ = 0.000
Energy =    62.342 eV | Occ = 0.000
Energy =    62.342 eV | Occ = 0.000
Energy =    63.380 eV | Occ = 0.002
Energy =    68.255 eV | Occ = 0.000
Energy =    68.255 eV | Occ = 0.000
Energy =    72.994 eV | Occ = 0.000
Energy =    74.318 eV | Occ = 0.000
Energy =    77.311 eV | Occ = 0.000
Energy =    77.311 eV | Occ = 0.000
Energy =    80.512 eV | Occ = 0.000
Energy =    80.512 eV | Occ = 0.000
Energy =    87.527 eV | Occ = 0.000
Energy =    89.995 eV | Occ = 0.000
Energy =    92.632 eV | Occ = 0.001
Energy =    92.632 eV | Occ = 0.000
Energy =    96.936 eV | Occ = 0.001
Energy =    96.936 eV | Occ = 0.000
Energy =   117.507 eV | Occ = 0.003
Energy =   124.436 eV | Occ = 0.004
=========================
Energy: -9.610106684281988 eV, Transmission= 0.14563438441999368
Energy: -9.600106684281988 eV, Transmission= 0.14583378883803572
Energy: -9.590106684281988 eV, Transmission= 0.1460335428487994
Energy: -9.580106684281988 eV, Transmission= 0.14623364804100575
Energy: -9.570106684281988 eV, Transmission= 0.14643410594499853
Energy: -9.560106684281989 eV, Transmission= 0.14663491803786016
Energy: -9.550106684281989 eV, Transmission= 0.14683608574817608
Energy: -9.540106684281989 eV, Transmission= 0.14703761046015973
Energy: -9.53010668428199 eV, Transmission= 0.14723949351749988
Energy: -9.52010668428199 eV, Transmission= 0.14744173622675952
Energy: -9.51010668428199 eV, Transmission= 0.14764433986048772
Energy: -9.610106684281988 eV, Transmission= 0.145652693278317
Energy: -9.600106684281988 eV, Transmission= 0.14585212977900985
Energy: -9.590106684281988 eV, Transmission= 0.14605191602207915
Energy: -9.580106684281988 eV, Transmission= 0.14625205359070556
Energy: -9.570106684281988 eV, Transmission= 0.14645254401014646
Energy: -9.560106684281989 eV, Transmission= 0.14665338875290393
Energy: -9.550106684281989 eV, Transmission= 0.1468545892433047
Energy: -9.540106684281989 eV, Transmission= 0.14705614686173055
Energy: -9.53010668428199 eV, Transmission= 0.14725806294833327
Energy: -9.52010668428199 eV, Transmission= 0.1474603388064388
Energy: -9.51010668428199 eV, Transmission= 0.14766297570561573
CALCULATED CURRENT Energy independent -  1.136139053289355e-06 A, Energy dependent - 1.1362821686917038e-06 A
SETTING VOLTAGE: 0.2 V
E-field set to 25.25618499269382 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:32 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.65E-02 | RMSDP: 5.73E-03
SCF energy:  -79.47699310188672
Energy difference is: 5.246E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.08E-02 | RMSDP: 2.04E-03
SCF energy:  -79.4779974591927
Energy difference is: -1.004E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 8.92E-03 | RMSDP: 1.67E-03
SCF energy:  -79.47885010146244
Energy difference is: -8.526E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 7.35E-03 | RMSDP: 1.32E-03
SCF energy:  -79.4795220796814
Energy difference is: -6.720E-04

Iteration 4:
Applying Pulay Coeff:  [ 17.00384585-2.94385811e-10j -45.85105666+8.91913095e-10j
  46.58464817-9.06852557e-10j -16.73743737+3.09325273e-10j]
Total number of electrons (NEGF): 17.99
MaxDP: 6.10E-03 | RMSDP: 1.01E-03
SCF energy:  -79.48161723805855
Energy difference is: -2.095E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 9.22E-03 | RMSDP: 3.20E-03
SCF energy:  -79.47872070141862
Energy difference is: 2.897E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 6.48E-03 | RMSDP: 1.20E-03
SCF energy:  -79.47937781408339
Energy difference is: -6.571E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 5.28E-03 | RMSDP: 8.96E-04
SCF energy:  -79.47982713903255
Energy difference is: -4.493E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.44E-03 | RMSDP: 6.64E-04
SCF energy:  -79.4800725636716
Energy difference is: -2.454E-04

Iteration 9:
Applying Pulay Coeff:  [ 144.07852027-6.20493994e-09j -307.50776978+1.31411963e-08j
  223.48354844-9.29868008e-09j  -59.05429894+2.36242377e-09j]
Total number of electrons (NEGF): 17.99
MaxDP: 3.94E-03 | RMSDP: 5.39E-04
SCF energy:  -79.48009812772004
Energy difference is: -2.556E-05

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 9.85E-04 | RMSDP: 3.15E-04
SCF energy:  -79.4798354935214
Energy difference is: 2.626E-04
##########################################
Convergence achieved after 10 iterations!
--- 175.44475769996643 seconds ---

SCF Loop exited at Wed Jan 22 22:52:41 2025
Predicted HOMO: -9.70 eV , Predicted LUMO 2.67 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.909 eV | Occ = 1.000
Energy =  -276.884 eV | Occ = 1.000
Energy =   -20.851 eV | Occ = 1.000
Energy =   -17.120 eV | Occ = 0.999
Energy =   -12.245 eV | Occ = 0.999
Energy =   -12.245 eV | Occ = 0.999
Energy =    -9.934 eV | Occ = 0.980
Energy =    -9.696 eV | Occ = 0.940
Energy =    -9.696 eV | Occ = 0.940
Energy =     2.680 eV | Occ = 0.008
Energy =     4.387 eV | Occ = 0.014
Energy =     4.539 eV | Occ = 0.002
Energy =     4.539 eV | Occ = 0.002
Energy =     4.970 eV | Occ = 0.004
Energy =     4.970 eV | Occ = 0.004
Energy =     6.087 eV | Occ = 0.006
Energy =    13.530 eV | Occ = 0.002
Energy =    14.353 eV | Occ = 0.001
Energy =    14.353 eV | Occ = 0.001
Energy =    16.140 eV | Occ = 0.004
Energy =    16.140 eV | Occ = 0.004
Energy =    17.730 eV | Occ = 0.005
Energy =    23.648 eV | Occ = 0.002
Energy =    23.648 eV | Occ = 0.002
Energy =    24.072 eV | Occ = 0.001
Energy =    24.513 eV | Occ = 0.001
Energy =    24.513 eV | Occ = 0.001
Energy =    26.537 eV | Occ = 0.005
Energy =    28.916 eV | Occ = 0.011
Energy =    35.613 eV | Occ = 0.000
Energy =    35.613 eV | Occ = 0.000
Energy =    38.827 eV | Occ = 0.027
Energy =    45.631 eV | Occ = 0.000
Energy =    45.631 eV | Occ = 0.000
Energy =    50.594 eV | Occ = 0.000
Energy =    55.620 eV | Occ = 0.000
Energy =    55.661 eV | Occ = 0.000
Energy =    56.621 eV | Occ = 0.000
Energy =    56.621 eV | Occ = 0.000
Energy =    56.771 eV | Occ = 0.000
Energy =    56.772 eV | Occ = 0.000
Energy =    62.332 eV | Occ = 0.000
Energy =    62.332 eV | Occ = 0.000
Energy =    63.303 eV | Occ = 0.002
Energy =    68.245 eV | Occ = 0.000
Energy =    68.245 eV | Occ = 0.000
Energy =    72.983 eV | Occ = 0.000
Energy =    74.309 eV | Occ = 0.000
Energy =    77.300 eV | Occ = 0.000
Energy =    77.300 eV | Occ = 0.000
Energy =    80.503 eV | Occ = 0.000
Energy =    80.503 eV | Occ = 0.000
Energy =    87.518 eV | Occ = 0.000
Energy =    89.987 eV | Occ = 0.000
Energy =    92.622 eV | Occ = 0.001
Energy =    92.622 eV | Occ = 0.000
Energy =    96.926 eV | Occ = 0.001
Energy =    96.926 eV | Occ = 0.000
Energy =   117.499 eV | Occ = 0.003
Energy =   124.402 eV | Occ = 0.004
=========================
E-field set to 25.25618499269382 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:41 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 7.12E-03 | RMSDP: 2.66E-03
SCF energy:  -79.47880466230554
Energy difference is: 2.286E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 8.22E-04 | RMSDP: 2.67E-04
SCF energy:  -79.47899532691315
Energy difference is: -1.907E-04
##########################################
Convergence achieved after 1 iterations!
--- 144.8546323776245 seconds ---

SCF Loop exited at Wed Jan 22 22:52:42 2025
Predicted HOMO: -9.74 eV , Predicted LUMO 2.63 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.974 eV | Occ = 1.000
Energy =  -276.969 eV | Occ = 1.000
Energy =   -20.909 eV | Occ = 1.000
Energy =   -17.173 eV | Occ = 0.999
Energy =   -12.297 eV | Occ = 0.999
Energy =   -12.297 eV | Occ = 0.999
Energy =    -9.989 eV | Occ = 0.979
Energy =    -9.747 eV | Occ = 0.955
Energy =    -9.747 eV | Occ = 0.955
Energy =     2.629 eV | Occ = 0.007
Energy =     4.237 eV | Occ = 0.014
Energy =     4.497 eV | Occ = 0.002
Energy =     4.498 eV | Occ = 0.002
Energy =     4.925 eV | Occ = 0.004
Energy =     4.925 eV | Occ = 0.004
Energy =     6.042 eV | Occ = 0.006
Energy =    13.482 eV | Occ = 0.002
Energy =    14.305 eV | Occ = 0.001
Energy =    14.305 eV | Occ = 0.001
Energy =    16.093 eV | Occ = 0.004
Energy =    16.093 eV | Occ = 0.004
Energy =    17.652 eV | Occ = 0.005
Energy =    23.602 eV | Occ = 0.002
Energy =    23.602 eV | Occ = 0.002
Energy =    24.010 eV | Occ = 0.001
Energy =    24.468 eV | Occ = 0.001
Energy =    24.468 eV | Occ = 0.001
Energy =    26.353 eV | Occ = 0.006
Energy =    28.899 eV | Occ = 0.011
Energy =    35.557 eV | Occ = 0.000
Energy =    35.557 eV | Occ = 0.000
Energy =    38.957 eV | Occ = 0.026
Energy =    45.579 eV | Occ = 0.000
Energy =    45.579 eV | Occ = 0.000
Energy =    50.535 eV | Occ = 0.000
Energy =    55.584 eV | Occ = 0.000
Energy =    55.606 eV | Occ = 0.000
Energy =    56.572 eV | Occ = 0.000
Energy =    56.573 eV | Occ = 0.000
Energy =    56.718 eV | Occ = 0.000
Energy =    56.719 eV | Occ = 0.000
Energy =    62.284 eV | Occ = 0.000
Energy =    62.284 eV | Occ = 0.000
Energy =    63.319 eV | Occ = 0.002
Energy =    68.195 eV | Occ = 0.000
Energy =    68.195 eV | Occ = 0.000
Energy =    72.936 eV | Occ = 0.000
Energy =    74.257 eV | Occ = 0.000
Energy =    77.251 eV | Occ = 0.000
Energy =    77.251 eV | Occ = 0.000
Energy =    80.451 eV | Occ = 0.000
Energy =    80.451 eV | Occ = 0.000
Energy =    87.466 eV | Occ = 0.000
Energy =    89.934 eV | Occ = 0.000
Energy =    92.570 eV | Occ = 0.001
Energy =    92.570 eV | Occ = 0.000
Energy =    96.873 eV | Occ = 0.001
Energy =    96.874 eV | Occ = 0.000
Energy =   117.439 eV | Occ = 0.003
Energy =   124.368 eV | Occ = 0.004
=========================
Energy: -9.660106684281986 eV, Transmission= 0.14466731346085002
Energy: -9.650106684281987 eV, Transmission= 0.14486503956510705
Energy: -9.640106684281987 eV, Transmission= 0.1450631064392164
Energy: -9.630106684281987 eV, Transmission= 0.14526151605581855
Energy: -9.620106684281987 eV, Transmission= 0.14546027029333056
Energy: -9.610106684281988 eV, Transmission= 0.1456593709449831
Energy: -9.600106684281988 eV, Transmission= 0.14585881972686734
Energy: -9.590106684281988 eV, Transmission= 0.14605861828507308
Energy: -9.580106684281988 eV, Transmission= 0.14625876820211584
Energy: -9.570106684281988 eV, Transmission= 0.1464592710026561
Energy: -9.560106684281989 eV, Transmission= 0.14666012815865062
Energy: -9.550106684281989 eV, Transmission= 0.14686134109396384
Energy: -9.540106684281989 eV, Transmission= 0.14706291118854073
Energy: -9.53010668428199 eV, Transmission= 0.14726483978213853
Energy: -9.52010668428199 eV, Transmission= 0.14746712817774327
Energy: -9.51010668428199 eV, Transmission= 0.14766977764462352
Energy: -9.50010668428199 eV, Transmission= 0.14787278942109466
Energy: -9.49010668428199 eV, Transmission= 0.1480761647170448
Energy: -9.48010668428199 eV, Transmission= 0.14827990471623803
Energy: -9.47010668428199 eV, Transmission= 0.14848401057839739
Energy: -9.660106684281986 eV, Transmission= 0.1446922507322035
Energy: -9.650106684281987 eV, Transmission= 0.144890016802959
Energy: -9.640106684281987 eV, Transmission= 0.14508812405305202
Energy: -9.630106684281987 eV, Transmission= 0.14528657443052978
Energy: -9.620106684281987 eV, Transmission= 0.14548536979155005
Energy: -9.610106684281988 eV, Transmission= 0.1456845119091995
Energy: -9.600106684281988 eV, Transmission= 0.14588400248125846
Energy: -9.590106684281988 eV, Transmission= 0.14608384313719372
Energy: -9.580106684281988 eV, Transmission= 0.14628403544436078
Energy: -9.570106684281988 eV, Transmission= 0.14648458091362057
Energy: -9.560106684281989 eV, Transmission= 0.14668548100430634
Energy: -9.550106684281989 eV, Transmission= 0.14688673712876074
Energy: -9.540106684281989 eV, Transmission= 0.14708835065634257
Energy: -9.53010668428199 eV, Transmission= 0.14729032291715405
Energy: -9.52010668428199 eV, Transmission= 0.14749265520527088
Energy: -9.51010668428199 eV, Transmission= 0.1476953487817919
Energy: -9.50010668428199 eV, Transmission= 0.14789840487750577
Energy: -9.49010668428199 eV, Transmission= 0.14810182469538394
Energy: -9.48010668428199 eV, Transmission= 0.148305609412801
Energy: -9.47010668428199 eV, Transmission= 0.14850976018357293
CALCULATED CURRENT Energy independent -  2.15761300917646e-06 A, Energy dependent - 2.1579859759433537e-06 A
SETTING VOLTAGE: 0.30000000000000004 V
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:42 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.64E-02 | RMSDP: 8.99E-03
SCF energy:  -79.47150978831701
Energy difference is: 8.326E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.62E-02 | RMSDP: 3.04E-03
SCF energy:  -79.47286472330055
Energy difference is: -1.355E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.36E-02 | RMSDP: 2.58E-03
SCF energy:  -79.47410826655866
Energy difference is: -1.244E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.13E-02 | RMSDP: 2.15E-03
SCF energy:  -79.47521944014176
Energy difference is: -1.111E-03

Iteration 4:
Applying Pulay Coeff:  [ 27.79464951-3.43108843e-09j -69.3678525 +1.15379296e-08j
  62.44404405-1.26968964e-08j -19.87084106+4.59005522e-09j]
Total number of electrons (NEGF): 17.99
MaxDP: 9.29E-03 | RMSDP: 1.75E-03
SCF energy:  -79.4789360848903
Energy difference is: -3.717E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.23E-02 | RMSDP: 4.22E-03
SCF energy:  -79.47508441004423
Energy difference is: 3.852E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 8.33E-03 | RMSDP: 1.63E-03
SCF energy:  -79.47602772422891
Energy difference is: -9.433E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.63E-03 | RMSDP: 1.25E-03
SCF energy:  -79.4767627079473
Energy difference is: -7.350E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.31E-03 | RMSDP: 9.01E-04
SCF energy:  -79.4772434119642
Energy difference is: -4.807E-04

Iteration 9:
Applying Pulay Coeff:  [  38.72683593+9.22564379e-09j -100.01838948-2.42926160e-08j
   92.73517038+2.20352168e-08j  -30.44361682-6.96824455e-09j]
Total number of electrons (NEGF): 17.99
MaxDP: 4.42E-03 | RMSDP: 6.39E-04
SCF energy:  -79.47828486599892
Energy difference is: -1.041E-03

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.81E-03 | RMSDP: 1.64E-03
SCF energy:  -79.47682815246982
Energy difference is: 1.457E-03

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.05E-03 | RMSDP: 6.95E-04
SCF energy:  -79.47721895269419
Energy difference is: -3.908E-04

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.33E-03 | RMSDP: 4.74E-04
SCF energy:  -79.47737361799378
Energy difference is: -1.547E-04

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.01E-03 | RMSDP: 4.03E-04
SCF energy:  -79.47740737418798
Energy difference is: -3.376E-05

Iteration 14:
Applying Pulay Coeff:  [ 64.81922627-6.39444723e-11j -85.23178804+2.62186877e-10j
  24.44363848-2.93142609e-10j  -3.03107671+9.49002038e-11j]
Total number of electrons (NEGF): 17.98
MaxDP: 2.89E-03 | RMSDP: 3.87E-04
SCF energy:  -79.47743583637902
Energy difference is: -2.846E-05

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.29E-04 | RMSDP: 5.25E-05
SCF energy:  -79.47739548428618
Energy difference is: 4.035E-05
##########################################
Convergence achieved after 15 iterations!
--- 189.99076509475708 seconds ---

SCF Loop exited at Wed Jan 22 22:52:55 2025
Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.980 eV | Occ = 1.000
Energy =  -276.949 eV | Occ = 1.000
Energy =   -20.909 eV | Occ = 1.000
Energy =   -17.177 eV | Occ = 0.999
Energy =   -12.300 eV | Occ = 0.999
Energy =   -12.300 eV | Occ = 0.999
Energy =    -9.994 eV | Occ = 0.982
Energy =    -9.748 eV | Occ = 0.945
Energy =    -9.748 eV | Occ = 0.945
Energy =     2.636 eV | Occ = 0.008
Energy =     4.343 eV | Occ = 0.014
Energy =     4.493 eV | Occ = 0.002
Energy =     4.493 eV | Occ = 0.002
Energy =     4.924 eV | Occ = 0.004
Energy =     4.924 eV | Occ = 0.004
Energy =     6.035 eV | Occ = 0.006
Energy =    13.480 eV | Occ = 0.002
Energy =    14.300 eV | Occ = 0.001
Energy =    14.300 eV | Occ = 0.001
Energy =    16.088 eV | Occ = 0.004
Energy =    16.088 eV | Occ = 0.004
Energy =    17.675 eV | Occ = 0.005
Energy =    23.596 eV | Occ = 0.002
Energy =    23.596 eV | Occ = 0.002
Energy =    24.018 eV | Occ = 0.001
Energy =    24.461 eV | Occ = 0.001
Energy =    24.461 eV | Occ = 0.001
Energy =    26.485 eV | Occ = 0.005
Energy =    28.866 eV | Occ = 0.011
Energy =    35.555 eV | Occ = 0.000
Energy =    35.555 eV | Occ = 0.000
Energy =    38.776 eV | Occ = 0.027
Energy =    45.574 eV | Occ = 0.000
Energy =    45.574 eV | Occ = 0.000
Energy =    50.536 eV | Occ = 0.000
Energy =    55.561 eV | Occ = 0.000
Energy =    55.610 eV | Occ = 0.000
Energy =    56.564 eV | Occ = 0.000
Energy =    56.564 eV | Occ = 0.000
Energy =    56.716 eV | Occ = 0.000
Energy =    56.716 eV | Occ = 0.000
Energy =    62.277 eV | Occ = 0.000
Energy =    62.277 eV | Occ = 0.000
Energy =    63.247 eV | Occ = 0.002
Energy =    68.189 eV | Occ = 0.000
Energy =    68.189 eV | Occ = 0.000
Energy =    72.929 eV | Occ = 0.000
Energy =    74.253 eV | Occ = 0.000
Energy =    77.244 eV | Occ = 0.000
Energy =    77.245 eV | Occ = 0.000
Energy =    80.446 eV | Occ = 0.000
Energy =    80.447 eV | Occ = 0.000
Energy =    87.461 eV | Occ = 0.000
Energy =    89.930 eV | Occ = 0.000
Energy =    92.565 eV | Occ = 0.001
Energy =    92.565 eV | Occ = 0.000
Energy =    96.868 eV | Occ = 0.001
Energy =    96.869 eV | Occ = 0.000
Energy =   117.438 eV | Occ = 0.003
Energy =   124.342 eV | Occ = 0.004
=========================
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:52:55 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.80E-03 | RMSDP: 2.35E-03
SCF energy:  -79.47704011071411
Energy difference is: 1.955E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.36E-03 | RMSDP: 4.14E-04
SCF energy:  -79.47717025771634
Energy difference is: -1.301E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.55E-03 | RMSDP: 4.08E-04
SCF energy:  -79.4772264544752
Energy difference is: -5.620E-05

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.63E-03 | RMSDP: 4.06E-04
SCF energy:  -79.47724319624528
Energy difference is: -1.674E-05

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  79.74002432-6.16700601e-13j -130.59133202+1.58288243e-12j
   59.37999759-1.32647315e-12j   -7.52868989+3.60291325e-13j]
Total number of electrons (NEGF): 17.98
MaxDP: 1.63E-03 | RMSDP: 4.01E-04
SCF energy:  -79.47662992498319
Energy difference is: 6.133E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.49E-04 | RMSDP: 5.83E-05
SCF energy:  -79.47664471955044
Energy difference is: -1.479E-05
##########################################
Convergence achieved after 5 iterations!
--- 162.8303837776184 seconds ---

SCF Loop exited at Wed Jan 22 22:53:00 2025
Predicted HOMO: -9.78 eV , Predicted LUMO 2.59 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.998 eV | Occ = 1.000
Energy =  -276.992 eV | Occ = 1.000
Energy =   -20.947 eV | Occ = 1.000
Energy =   -17.212 eV | Occ = 0.999
Energy =   -12.336 eV | Occ = 0.999
Energy =   -12.336 eV | Occ = 0.999
Energy =   -10.025 eV | Occ = 0.978
Energy =    -9.785 eV | Occ = 0.948
Energy =    -9.785 eV | Occ = 0.948
Energy =     2.593 eV | Occ = 0.007
Energy =     4.202 eV | Occ = 0.014
Energy =     4.461 eV | Occ = 0.002
Energy =     4.462 eV | Occ = 0.002
Energy =     4.889 eV | Occ = 0.004
Energy =     4.889 eV | Occ = 0.004
Energy =     6.004 eV | Occ = 0.006
Energy =    13.445 eV | Occ = 0.002
Energy =    14.266 eV | Occ = 0.001
Energy =    14.266 eV | Occ = 0.001
Energy =    16.056 eV | Occ = 0.004
Energy =    16.056 eV | Occ = 0.004
Energy =    17.618 eV | Occ = 0.005
Energy =    23.565 eV | Occ = 0.002
Energy =    23.565 eV | Occ = 0.002
Energy =    23.968 eV | Occ = 0.001
Energy =    24.429 eV | Occ = 0.001
Energy =    24.429 eV | Occ = 0.001
Energy =    26.314 eV | Occ = 0.006
Energy =    28.861 eV | Occ = 0.011
Energy =    35.518 eV | Occ = 0.000
Energy =    35.518 eV | Occ = 0.000
Energy =    38.916 eV | Occ = 0.026
Energy =    45.538 eV | Occ = 0.000
Energy =    45.538 eV | Occ = 0.000
Energy =    50.498 eV | Occ = 0.000
Energy =    55.540 eV | Occ = 0.000
Energy =    55.562 eV | Occ = 0.000
Energy =    56.531 eV | Occ = 0.000
Energy =    56.532 eV | Occ = 0.000
Energy =    56.678 eV | Occ = 0.000
Energy =    56.678 eV | Occ = 0.000
Energy =    62.241 eV | Occ = 0.000
Energy =    62.241 eV | Occ = 0.000
Energy =    63.280 eV | Occ = 0.002
Energy =    68.154 eV | Occ = 0.000
Energy =    68.154 eV | Occ = 0.000
Energy =    72.893 eV | Occ = 0.000
Energy =    74.216 eV | Occ = 0.000
Energy =    77.209 eV | Occ = 0.000
Energy =    77.209 eV | Occ = 0.000
Energy =    80.410 eV | Occ = 0.000
Energy =    80.410 eV | Occ = 0.000
Energy =    87.425 eV | Occ = 0.000
Energy =    89.893 eV | Occ = 0.000
Energy =    92.530 eV | Occ = 0.001
Energy =    92.530 eV | Occ = 0.000
Energy =    96.833 eV | Occ = 0.001
Energy =    96.834 eV | Occ = 0.000
Energy =   117.406 eV | Occ = 0.003
Energy =   124.335 eV | Occ = 0.004
=========================
Energy: -9.710106684281987 eV, Transmission= 0.1437166981846157
Energy: -9.700106684281987 eV, Transmission= 0.14391280708897175
Energy: -9.690106684281988 eV, Transmission= 0.1441092456843147
Energy: -9.680106684281988 eV, Transmission= 0.14430601655464975
Energy: -9.670106684281988 eV, Transmission= 0.14450312212810948
Energy: -9.660106684281988 eV, Transmission= 0.1447005646931515
Energy: -9.650106684281988 eV, Transmission= 0.14489834641279092
Energy: -9.640106684281989 eV, Transmission= 0.14509646933717968
Energy: -9.630106684281989 eV, Transmission= 0.1452949354147138
Energy: -9.62010668428199 eV, Transmission= 0.14549374650194516
Energy: -9.61010668428199 eV, Transmission= 0.145692904372274
Energy: -9.60010668428199 eV, Transmission= 0.14589241072382955
Energy: -9.59010668428199 eV, Transmission= 0.1460922671863869
Energy: -9.58010668428199 eV, Transmission= 0.14629247532762293
Energy: -9.57010668428199 eV, Transmission= 0.14649303665867633
Energy: -9.56010668428199 eV, Transmission= 0.1466939526391793
Energy: -9.55010668428199 eV, Transmission= 0.14689522468172186
Energy: -9.54010668428199 eV, Transmission= 0.14709685415594806
Energy: -9.530106684281991 eV, Transmission= 0.14729884239219426
Energy: -9.520106684281991 eV, Transmission= 0.14750119068479825
Energy: -9.510106684281991 eV, Transmission= 0.14770390029507366
Energy: -9.500106684281992 eV, Transmission= 0.14790697245405326
Energy: -9.490106684281992 eV, Transmission= 0.14811040836491274
Energy: -9.480106684281992 eV, Transmission= 0.14831420920525026
Energy: -9.470106684281992 eV, Transmission= 0.14851837612907287
Energy: -9.460106684281993 eV, Transmission= 0.1487229102687001
Energy: -9.450106684281993 eV, Transmission= 0.14892781273642522
Energy: -9.440106684281993 eV, Transmission= 0.14913308462609226
Energy: -9.430106684281993 eV, Transmission= 0.14933872701446962
Energy: -9.420106684281993 eV, Transmission= 0.14954474096260412
Energy: -9.410106684281994 eV, Transmission= 0.1497511275169642
Energy: -9.710106684281987 eV, Transmission= 0.14373840027088147
Energy: -9.700106684281987 eV, Transmission= 0.1439345450088861
Energy: -9.690106684281988 eV, Transmission= 0.14413101975401432
Energy: -9.680106684281988 eV, Transmission= 0.14432782707085748
Energy: -9.670106684281988 eV, Transmission= 0.14452496937011536
Energy: -9.660106684281988 eV, Transmission= 0.14472244892458366
Energy: -9.650106684281988 eV, Transmission= 0.1449202678831613
Energy: -9.640106684281989 eV, Transmission= 0.14511842828326965
Energy: -9.630106684281989 eV, Transmission= 0.14531693206180282
Energy: -9.62010668428199 eV, Transmission= 0.14551578106486399
Energy: -9.61010668428199 eV, Transmission= 0.14571497705640737
Energy: -9.60010668428199 eV, Transmission= 0.14591452172595837
Energy: -9.59010668428199 eV, Transmission= 0.14611441669547154
Energy: -9.58010668428199 eV, Transmission= 0.14631466352546774
Energy: -9.57010668428199 eV, Transmission= 0.1465152637205948
Energy: -9.56010668428199 eV, Transmission= 0.14671621873452162
Energy: -9.55010668428199 eV, Transmission= 0.14691752997439625
Energy: -9.54010668428199 eV, Transmission= 0.14711919880486327
Energy: -9.530106684281991 eV, Transmission= 0.1473212265516847
Energy: -9.520106684281991 eV, Transmission= 0.1475236145049827
Energy: -9.510106684281991 eV, Transmission= 0.14772636392220415
Energy: -9.500106684281992 eV, Transmission= 0.14792947603082118
Energy: -9.490106684281992 eV, Transmission= 0.14813295203071905
Energy: -9.480106684281992 eV, Transmission= 0.14833679309646772
Energy: -9.470106684281992 eV, Transmission= 0.14854100037928863
Energy: -9.460106684281993 eV, Transmission= 0.1487455750089058
Energy: -9.450106684281993 eV, Transmission= 0.1489505180952344
Energy: -9.440106684281993 eV, Transmission= 0.1491558307298925
Energy: -9.430106684281993 eV, Transmission= 0.1493615139876125
Energy: -9.420106684281993 eV, Transmission= 0.1495675689275417
Energy: -9.410106684281994 eV, Transmission= 0.149773996594386
CALCULATED CURRENT Energy independent -  3.4100648434544914e-06 A, Energy dependent - 3.4105825445235043e-06 A
SETTING VOLTAGE: 0.4 V
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:00 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 2.87E-02 | RMSDP: 9.79E-03
SCF energy:  -79.4682601987566
Energy difference is: 9.135E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.68E-02 | RMSDP: 3.26E-03
SCF energy:  -79.46974004029258
Energy difference is: -1.480E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.40E-02 | RMSDP: 2.77E-03
SCF energy:  -79.47111155491999
Energy difference is: -1.372E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.15E-02 | RMSDP: 2.30E-03
SCF energy:  -79.4723534580075
Energy difference is: -1.242E-03

Iteration 4:
Applying Pulay Coeff:  [  38.60896942+3.00648533e-09j -103.39225215-1.03842799e-08j
   97.79491884+1.16551522e-08j  -32.01163612-4.27735763e-09j]
Total number of electrons (NEGF): 17.98
MaxDP: 9.25E-03 | RMSDP: 1.87E-03
SCF energy:  -79.4761507991315
Energy difference is: -3.797E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 9.59E-03 | RMSDP: 3.31E-03
SCF energy:  -79.47311836245744
Energy difference is: 3.032E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.76E-03 | RMSDP: 1.41E-03
SCF energy:  -79.4740117125708
Energy difference is: -8.934E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.18E-03 | RMSDP: 9.95E-04
SCF energy:  -79.47462677229386
Energy difference is: -6.151E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.08E-03 | RMSDP: 6.34E-04
SCF energy:  -79.47491610451617
Energy difference is: -2.893E-04

Iteration 9:
Applying Pulay Coeff:  [  75.23236295-6.86741080e-09j -154.35179697+1.41304604e-08j
  111.54091314-9.97644624e-09j  -31.42147912+2.71339663e-09j]
Total number of electrons (NEGF): 17.98
MaxDP: 3.52E-03 | RMSDP: 4.70E-04
SCF energy:  -79.47516429969274
Energy difference is: -2.482E-04

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.79E-03 | RMSDP: 6.16E-04
SCF energy:  -79.4746244449371
Energy difference is: 5.399E-04

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.64E-03 | RMSDP: 2.55E-04
SCF energy:  -79.47474481291856
Energy difference is: -1.204E-04

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.42E-03 | RMSDP: 1.90E-04
SCF energy:  -79.47475422898586
Energy difference is: -9.416E-06

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.37E-03 | RMSDP: 1.84E-04
SCF energy:  -79.47475429036297
Energy difference is: -6.138E-08

Iteration 14:
Applying Pulay Coeff:  [ 61.01663539-1.33393353e-06j -74.54442781+2.81519161e-06j
  15.6945096 -1.60502540e-06j  -1.16671718+1.23767319e-07j]
Total number of electrons (NEGF): 17.98
MaxDP: 1.34E-03 | RMSDP: 1.80E-04
SCF energy:  -79.47476229992499
Energy difference is: -8.010E-06

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.28E-05 | RMSDP: 1.80E-05
SCF energy:  -79.47475094128873
Energy difference is: 1.136E-05
##########################################
Convergence achieved after 15 iterations!
--- 207.90045261383057 seconds ---

SCF Loop exited at Wed Jan 22 22:53:13 2025
Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.030 eV | Occ = 1.000
Energy =  -277.004 eV | Occ = 1.000
Energy =   -20.961 eV | Occ = 1.000
Energy =   -17.229 eV | Occ = 0.999
Energy =   -12.351 eV | Occ = 0.999
Energy =   -12.351 eV | Occ = 0.999
Energy =   -10.046 eV | Occ = 0.983
Energy =    -9.796 eV | Occ = 0.944
Energy =    -9.796 eV | Occ = 0.944
Energy =     2.593 eV | Occ = 0.008
Energy =     4.302 eV | Occ = 0.014
Energy =     4.450 eV | Occ = 0.002
Energy =     4.450 eV | Occ = 0.002
Energy =     4.881 eV | Occ = 0.004
Energy =     4.881 eV | Occ = 0.004
Energy =     5.987 eV | Occ = 0.006
Energy =    13.434 eV | Occ = 0.002
Energy =    14.251 eV | Occ = 0.001
Energy =    14.251 eV | Occ = 0.001
Energy =    16.041 eV | Occ = 0.004
Energy =    16.041 eV | Occ = 0.004
Energy =    17.628 eV | Occ = 0.005
Energy =    23.549 eV | Occ = 0.002
Energy =    23.549 eV | Occ = 0.002
Energy =    23.967 eV | Occ = 0.001
Energy =    24.412 eV | Occ = 0.001
Energy =    24.412 eV | Occ = 0.001
Energy =    26.437 eV | Occ = 0.005
Energy =    28.819 eV | Occ = 0.011
Energy =    35.502 eV | Occ = 0.000
Energy =    35.503 eV | Occ = 0.000
Energy =    38.727 eV | Occ = 0.027
Energy =    45.522 eV | Occ = 0.000
Energy =    45.522 eV | Occ = 0.000
Energy =    50.485 eV | Occ = 0.000
Energy =    55.508 eV | Occ = 0.000
Energy =    55.559 eV | Occ = 0.000
Energy =    56.512 eV | Occ = 0.000
Energy =    56.512 eV | Occ = 0.000
Energy =    56.664 eV | Occ = 0.000
Energy =    56.664 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    63.197 eV | Occ = 0.002
Energy =    68.138 eV | Occ = 0.000
Energy =    68.138 eV | Occ = 0.000
Energy =    72.877 eV | Occ = 0.000
Energy =    74.201 eV | Occ = 0.000
Energy =    77.192 eV | Occ = 0.000
Energy =    77.192 eV | Occ = 0.000
Energy =    80.395 eV | Occ = 0.000
Energy =    80.395 eV | Occ = 0.000
Energy =    87.408 eV | Occ = 0.000
Energy =    89.877 eV | Occ = 0.000
Energy =    92.512 eV | Occ = 0.001
Energy =    92.513 eV | Occ = 0.000
Energy =    96.816 eV | Occ = 0.001
Energy =    96.816 eV | Occ = 0.000
Energy =   117.387 eV | Occ = 0.003
Energy =   124.290 eV | Occ = 0.004
=========================
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:13 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 8.84E-03 | RMSDP: 3.22E-03
SCF energy:  -79.47380829621773
Energy difference is: 2.836E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.52E-03 | RMSDP: 5.03E-04
SCF energy:  -79.4742295764775
Energy difference is: -4.213E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 9.46E-04 | RMSDP: 3.09E-04
SCF energy:  -79.47448182651614
Energy difference is: -2.523E-04
##########################################
Convergence achieved after 2 iterations!
--- 178.2168893814087 seconds ---

SCF Loop exited at Wed Jan 22 22:53:16 2025
Predicted HOMO: -9.84 eV , Predicted LUMO 2.55 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.080 eV | Occ = 1.000
Energy =  -277.074 eV | Occ = 1.000
Energy =   -21.014 eV | Occ = 1.000
Energy =   -17.277 eV | Occ = 0.999
Energy =   -12.399 eV | Occ = 0.999
Energy =   -12.399 eV | Occ = 0.999
Energy =   -10.092 eV | Occ = 0.979
Energy =    -9.845 eV | Occ = 0.954
Energy =    -9.845 eV | Occ = 0.954
Energy =     2.545 eV | Occ = 0.007
Energy =     4.154 eV | Occ = 0.014
Energy =     4.411 eV | Occ = 0.002
Energy =     4.411 eV | Occ = 0.002
Energy =     4.839 eV | Occ = 0.004
Energy =     4.839 eV | Occ = 0.004
Energy =     5.946 eV | Occ = 0.006
Energy =    13.389 eV | Occ = 0.002
Energy =    14.208 eV | Occ = 0.001
Energy =    14.208 eV | Occ = 0.001
Energy =    15.999 eV | Occ = 0.004
Energy =    15.999 eV | Occ = 0.004
Energy =    17.556 eV | Occ = 0.005
Energy =    23.508 eV | Occ = 0.002
Energy =    23.508 eV | Occ = 0.002
Energy =    23.909 eV | Occ = 0.001
Energy =    24.371 eV | Occ = 0.001
Energy =    24.371 eV | Occ = 0.001
Energy =    26.257 eV | Occ = 0.006
Energy =    28.805 eV | Occ = 0.011
Energy =    35.451 eV | Occ = 0.000
Energy =    35.451 eV | Occ = 0.000
Energy =    38.860 eV | Occ = 0.026
Energy =    45.474 eV | Occ = 0.000
Energy =    45.475 eV | Occ = 0.000
Energy =    50.431 eV | Occ = 0.000
Energy =    55.480 eV | Occ = 0.000
Energy =    55.502 eV | Occ = 0.000
Energy =    56.469 eV | Occ = 0.000
Energy =    56.469 eV | Occ = 0.000
Energy =    56.614 eV | Occ = 0.000
Energy =    56.615 eV | Occ = 0.000
Energy =    62.181 eV | Occ = 0.000
Energy =    62.181 eV | Occ = 0.000
Energy =    63.217 eV | Occ = 0.002
Energy =    68.092 eV | Occ = 0.000
Energy =    68.092 eV | Occ = 0.000
Energy =    72.833 eV | Occ = 0.000
Energy =    74.152 eV | Occ = 0.000
Energy =    77.147 eV | Occ = 0.000
Energy =    77.147 eV | Occ = 0.000
Energy =    80.347 eV | Occ = 0.000
Energy =    80.347 eV | Occ = 0.000
Energy =    87.362 eV | Occ = 0.000
Energy =    89.830 eV | Occ = 0.000
Energy =    92.466 eV | Occ = 0.001
Energy =    92.466 eV | Occ = 0.000
Energy =    96.769 eV | Occ = 0.001
Energy =    96.769 eV | Occ = 0.000
Energy =   117.335 eV | Occ = 0.003
Energy =   124.264 eV | Occ = 0.004
=========================
Energy: -9.760106684281986 eV, Transmission= 0.14277226227013534
Energy: -9.750106684281986 eV, Transmission= 0.1429668174042297
Energy: -9.740106684281987 eV, Transmission= 0.14316168693548179
Energy: -9.730106684281987 eV, Transmission= 0.14335687450625964
Energy: -9.720106684281987 eV, Transmission= 0.14355238348667293
Energy: -9.710106684281987 eV, Transmission= 0.14374821700547277
Energy: -9.700106684281987 eV, Transmission= 0.14394437797694826
Energy: -9.690106684281988 eV, Transmission= 0.14414086912436336
Energy: -9.680106684281988 eV, Transmission= 0.14433769300042418
Energy: -9.670106684281988 eV, Transmission= 0.14453485200525903
Energy: -9.660106684281988 eV, Transmission= 0.14473234840218782
Energy: -9.650106684281988 eV, Transmission= 0.1449301843316302
Energy: -9.640106684281989 eV, Transmission= 0.14512836182338235
Energy: -9.630106684281989 eV, Transmission= 0.14532688280749326
Energy: -9.62010668428199 eV, Transmission= 0.14552574912388522
Energy: -9.61010668428199 eV, Transmission= 0.14572496253094708
Energy: -9.60010668428199 eV, Transmission= 0.14592452471315615
Energy: -9.59010668428199 eV, Transmission= 0.14612443728792157
Energy: -9.58010668428199 eV, Transmission= 0.14632470181164112
Energy: -9.57010668428199 eV, Transmission= 0.14652531978519354
Energy: -9.56010668428199 eV, Transmission= 0.14672629265884415
Energy: -9.55010668428199 eV, Transmission= 0.14692762183663316
Energy: -9.54010668428199 eV, Transmission= 0.1471293086803885
Energy: -9.530106684281991 eV, Transmission= 0.14733135451327517
Energy: -9.520106684281991 eV, Transmission= 0.1475337606230737
Energy: -9.510106684281991 eV, Transmission= 0.14773652826507147
Energy: -9.500106684281992 eV, Transmission= 0.14793965866476538
Energy: -9.490106684281992 eV, Transmission= 0.14814315302023914
Energy: -9.480106684281992 eV, Transmission= 0.14834701250440066
Energy: -9.470106684281992 eV, Transmission= 0.14855123826695438
Energy: -9.460106684281993 eV, Transmission= 0.14875583143622872
Energy: -9.450106684281993 eV, Transmission= 0.14896079312084942
Energy: -9.440106684281993 eV, Transmission= 0.14916612441126706
Energy: -9.430106684281993 eV, Transmission= 0.1493718263811216
Energy: -9.420106684281993 eV, Transmission= 0.1495779000885463
Energy: -9.410106684281994 eV, Transmission= 0.14978434657734369
Energy: -9.400106684281994 eV, Transmission= 0.14999116687802824
Energy: -9.390106684281994 eV, Transmission= 0.15019836200885628
Energy: -9.380106684281994 eV, Transmission= 0.15040593297669727
Energy: -9.370106684281994 eV, Transmission= 0.15061388077791474
Energy: -9.760106684281986 eV, Transmission= 0.14279419788617653
Energy: -9.750106684281986 eV, Transmission= 0.14298878451799443
Energy: -9.740106684281987 eV, Transmission= 0.14318368621447372
Energy: -9.730106684281987 eV, Transmission= 0.14337890656329644
Energy: -9.720106684281987 eV, Transmission= 0.1435744488860958
Energy: -9.710106684281987 eV, Transmission= 0.14377031626851255
Energy: -9.700106684281987 eV, Transmission= 0.1439665115864314
Energy: -9.690106684281988 eV, Transmission= 0.144163037528803
Energy: -9.680106684281988 eV, Transmission= 0.14435989661762083
Energy: -9.670106684281988 eV, Transmission= 0.14455709122546737
Energy: -9.660106684281988 eV, Transmission= 0.14475462359089267
Energy: -9.650106684281988 eV, Transmission= 0.14495249583199105
Energy: -9.640106684281989 eV, Transmission= 0.14515070995842264
Energy: -9.630106684281989 eV, Transmission= 0.1453492678820239
Energy: -9.62010668428199 eV, Transmission= 0.14554817142622306
Energy: -9.61010668428199 eV, Transmission= 0.14574742233442953
Energy: -9.60010668428199 eV, Transmission= 0.14594702227753037
Energy: -9.59010668428199 eV, Transmission= 0.14614697286053563
Energy: -9.58010668428199 eV, Transmission= 0.14634727562854571
Energy: -9.57010668428199 eV, Transmission= 0.14654793207214623
Energy: -9.56010668428199 eV, Transmission= 0.14674894363215452
Energy: -9.55010668428199 eV, Transmission= 0.14695031170399844
Energy: -9.54010668428199 eV, Transmission= 0.14715203764158066
Energy: -9.530106684281991 eV, Transmission= 0.1473541227608058
Energy: -9.520106684281991 eV, Transmission= 0.14755656834276507
Energy: -9.510106684281991 eV, Transmission= 0.14775937563660663
Energy: -9.500106684281992 eV, Transmission= 0.14796254586215982
Energy: -9.490106684281992 eV, Transmission= 0.14816608021231195
Energy: -9.480106684281992 eV, Transmission= 0.14836997985513073
Energy: -9.470106684281992 eV, Transmission= 0.14857424593586993
Energy: -9.460106684281993 eV, Transmission= 0.14877887957874608
Energy: -9.450106684281993 eV, Transmission= 0.14898388188857714
Energy: -9.440106684281993 eV, Transmission= 0.14918925395225857
Energy: -9.430106684281993 eV, Transmission= 0.14939499684017293
Energy: -9.420106684281993 eV, Transmission= 0.14960111160740608
Energy: -9.410106684281994 eV, Transmission= 0.14980759929493667
Energy: -9.400106684281994 eV, Transmission= 0.15001446093065668
Energy: -9.390106684281994 eV, Transmission= 0.15022169753036302
Energy: -9.380106684281994 eV, Transmission= 0.15042931009866986
Energy: -9.370106684281994 eV, Transmission= 0.15063729962981115
CALCULATED CURRENT Energy independent -  4.431300103081054e-06 A, Energy dependent - 4.431984403989154e-06 A
SETTING VOLTAGE: 0.5 V
E-field set to 63.14046248173456 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:16 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.95
MaxDP: 3.00E-02 | RMSDP: 1.02E-02
SCF energy:  -79.46516625440417
Energy difference is: 9.585E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.75E-02 | RMSDP: 3.42E-03
SCF energy:  -79.46674352402856
Energy difference is: -1.577E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.46E-02 | RMSDP: 2.90E-03
SCF energy:  -79.46821176624655
Energy difference is: -1.468E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.19E-02 | RMSDP: 2.41E-03
SCF energy:  -79.46954832433372
Energy difference is: -1.337E-03

Iteration 4:
Applying Pulay Coeff:  [  39.70635364-3.02010065e-09j -107.48072742+1.06179764e-08j
  102.50773319-1.20705976e-08j  -33.73335941+4.47272183e-09j]
Total number of electrons (NEGF): 17.97
MaxDP: 9.47E-03 | RMSDP: 1.95E-03
SCF energy:  -79.47344178744457
Energy difference is: -3.893E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.04E-02 | RMSDP: 3.59E-03
SCF energy:  -79.47012816997511
Energy difference is: 3.314E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 7.25E-03 | RMSDP: 1.57E-03
SCF energy:  -79.47115463963773
Energy difference is: -1.026E-03

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 5.44E-03 | RMSDP: 1.11E-03
SCF energy:  -79.47188938341752
Energy difference is: -7.347E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 4.14E-03 | RMSDP: 6.79E-04
SCF energy:  -79.47224388724938
Energy difference is: -3.545E-04

Iteration 9:
Applying Pulay Coeff:  [ 43.05493983+5.25875531e-09j -92.8345395 -1.14666396e-08j
  73.1184341 +8.79021918e-09j -22.33883443-2.58233492e-09j]
Total number of electrons (NEGF): 17.97
MaxDP: 3.48E-03 | RMSDP: 4.62E-04
SCF energy:  -79.47274546379339
Energy difference is: -5.016E-04

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 3.32E-03 | RMSDP: 1.15E-03
SCF energy:  -79.47171363309263
Energy difference is: 1.032E-03

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.88E-03 | RMSDP: 5.65E-04
SCF energy:  -79.47208860865564
Energy difference is: -3.750E-04

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.22E-03 | RMSDP: 3.02E-04
SCF energy:  -79.47214926416862
Energy difference is: -6.066E-05

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.07E-03 | RMSDP: 2.77E-04
SCF energy:  -79.47214441504408
Energy difference is: 4.849E-06

Iteration 14:
Applying Pulay Coeff:  [ 44.60300937-9.23722981e-10j -41.8054757 +2.02864763e-09j
  -1.56864976-1.34682524e-09j  -0.2288839 +2.41900590e-10j]
Total number of electrons (NEGF): 17.97
MaxDP: 2.03E-03 | RMSDP: 2.71E-04
SCF energy:  -79.47212812810459
Energy difference is: 1.629E-05

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 8.81E-05 | RMSDP: 3.53E-05
SCF energy:  -79.47209894647749
Energy difference is: 2.918E-05
##########################################
Convergence achieved after 15 iterations!
--- 223.02628016471863 seconds ---

SCF Loop exited at Wed Jan 22 22:53:28 2025
Predicted HOMO: -9.84 eV , Predicted LUMO 2.54 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.087 eV | Occ = 1.000
Energy =  -277.053 eV | Occ = 1.000
Energy =   -21.013 eV | Occ = 1.000
Energy =   -17.281 eV | Occ = 0.999
Energy =   -12.401 eV | Occ = 0.999
Energy =   -12.401 eV | Occ = 0.999
Energy =   -10.098 eV | Occ = 0.984
Energy =    -9.844 eV | Occ = 0.941
Energy =    -9.844 eV | Occ = 0.941
Energy =     2.552 eV | Occ = 0.008
Energy =     4.261 eV | Occ = 0.014
Energy =     4.407 eV | Occ = 0.002
Energy =     4.407 eV | Occ = 0.002
Energy =     4.839 eV | Occ = 0.004
Energy =     4.839 eV | Occ = 0.004
Energy =     5.940 eV | Occ = 0.006
Energy =    13.389 eV | Occ = 0.002
Energy =    14.203 eV | Occ = 0.001
Energy =    14.203 eV | Occ = 0.001
Energy =    15.995 eV | Occ = 0.004
Energy =    15.995 eV | Occ = 0.004
Energy =    17.581 eV | Occ = 0.005
Energy =    23.502 eV | Occ = 0.002
Energy =    23.502 eV | Occ = 0.002
Energy =    23.917 eV | Occ = 0.001
Energy =    24.363 eV | Occ = 0.001
Energy =    24.364 eV | Occ = 0.001
Energy =    26.389 eV | Occ = 0.005
Energy =    28.773 eV | Occ = 0.011
Energy =    35.450 eV | Occ = 0.000
Energy =    35.450 eV | Occ = 0.000
Energy =    38.680 eV | Occ = 0.027
Energy =    45.470 eV | Occ = 0.000
Energy =    45.471 eV | Occ = 0.000
Energy =    50.434 eV | Occ = 0.000
Energy =    55.454 eV | Occ = 0.000
Energy =    55.510 eV | Occ = 0.000
Energy =    56.460 eV | Occ = 0.000
Energy =    56.460 eV | Occ = 0.000
Energy =    56.613 eV | Occ = 0.000
Energy =    56.613 eV | Occ = 0.000
Energy =    62.174 eV | Occ = 0.000
Energy =    62.174 eV | Occ = 0.000
Energy =    63.146 eV | Occ = 0.002
Energy =    68.086 eV | Occ = 0.000
Energy =    68.086 eV | Occ = 0.000
Energy =    72.826 eV | Occ = 0.000
Energy =    74.150 eV | Occ = 0.000
Energy =    77.141 eV | Occ = 0.000
Energy =    77.141 eV | Occ = 0.000
Energy =    80.343 eV | Occ = 0.000
Energy =    80.343 eV | Occ = 0.000
Energy =    87.356 eV | Occ = 0.000
Energy =    89.826 eV | Occ = 0.000
Energy =    92.461 eV | Occ = 0.001
Energy =    92.461 eV | Occ = 0.000
Energy =    96.764 eV | Occ = 0.001
Energy =    96.764 eV | Occ = 0.000
Energy =   117.335 eV | Occ = 0.003
Energy =   124.239 eV | Occ = 0.004
=========================
E-field set to 63.14046248173456 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:28 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 6.88E-03 | RMSDP: 2.67E-03
SCF energy:  -79.47218167278803
Energy difference is: 2.300E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.37E-03 | RMSDP: 4.67E-04
SCF energy:  -79.47248919728479
Energy difference is: -3.075E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.21E-03 | RMSDP: 3.94E-04
SCF energy:  -79.47264267323506
Energy difference is: -1.535E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.44E-03 | RMSDP: 3.84E-04
SCF energy:  -79.47270296510588
Energy difference is: -6.029E-05

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  86.93087282+8.23092930e-15j -147.86821483-8.42016297e-14j
   74.21072949+1.22130971e-13j  -12.27338748-4.61602709e-14j]
Total number of electrons (NEGF): 17.97
MaxDP: 1.52E-03 | RMSDP: 3.84E-04
SCF energy:  -79.47215400329311
Energy difference is: 5.490E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.61E-04 | RMSDP: 6.69E-05
SCF energy:  -79.47215146494852
Energy difference is: 2.538E-06
##########################################
Convergence achieved after 5 iterations!
--- 195.88685846328735 seconds ---

SCF Loop exited at Wed Jan 22 22:53:33 2025
Predicted HOMO: -9.88 eV , Predicted LUMO 2.51 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.102 eV | Occ = 1.000
Energy =  -277.097 eV | Occ = 1.000
Energy =   -21.049 eV | Occ = 1.000
Energy =   -17.313 eV | Occ = 0.999
Energy =   -12.435 eV | Occ = 0.999
Energy =   -12.435 eV | Occ = 0.999
Energy =   -10.126 eV | Occ = 0.978
Energy =    -9.880 eV | Occ = 0.944
Energy =    -9.880 eV | Occ = 0.944
Energy =     2.511 eV | Occ = 0.007
Energy =     4.122 eV | Occ = 0.014
Energy =     4.377 eV | Occ = 0.002
Energy =     4.377 eV | Occ = 0.002
Energy =     4.805 eV | Occ = 0.004
Energy =     4.805 eV | Occ = 0.004
Energy =     5.911 eV | Occ = 0.006
Energy =    13.354 eV | Occ = 0.002
Energy =    14.171 eV | Occ = 0.001
Energy =    14.171 eV | Occ = 0.001
Energy =    15.964 eV | Occ = 0.004
Energy =    15.964 eV | Occ = 0.004
Energy =    17.524 eV | Occ = 0.005
Energy =    23.473 eV | Occ = 0.002
Energy =    23.473 eV | Occ = 0.002
Energy =    23.870 eV | Occ = 0.001
Energy =    24.334 eV | Occ = 0.001
Energy =    24.334 eV | Occ = 0.001
Energy =    26.221 eV | Occ = 0.006
Energy =    28.770 eV | Occ = 0.011
Energy =    35.415 eV | Occ = 0.000
Energy =    35.415 eV | Occ = 0.000
Energy =    38.822 eV | Occ = 0.026
Energy =    45.437 eV | Occ = 0.000
Energy =    45.437 eV | Occ = 0.000
Energy =    50.397 eV | Occ = 0.000
Energy =    55.440 eV | Occ = 0.000
Energy =    55.462 eV | Occ = 0.000
Energy =    56.431 eV | Occ = 0.000
Energy =    56.431 eV | Occ = 0.000
Energy =    56.577 eV | Occ = 0.000
Energy =    56.577 eV | Occ = 0.000
Energy =    62.141 eV | Occ = 0.000
Energy =    62.141 eV | Occ = 0.000
Energy =    63.180 eV | Occ = 0.002
Energy =    68.053 eV | Occ = 0.000
Energy =    68.053 eV | Occ = 0.000
Energy =    72.793 eV | Occ = 0.000
Energy =    74.115 eV | Occ = 0.000
Energy =    77.108 eV | Occ = 0.000
Energy =    77.108 eV | Occ = 0.000
Energy =    80.309 eV | Occ = 0.000
Energy =    80.309 eV | Occ = 0.000
Energy =    87.323 eV | Occ = 0.000
Energy =    89.792 eV | Occ = 0.000
Energy =    92.428 eV | Occ = 0.001
Energy =    92.429 eV | Occ = 0.000
Energy =    96.732 eV | Occ = 0.001
Energy =    96.732 eV | Occ = 0.000
Energy =   117.303 eV | Occ = 0.003
Energy =   124.232 eV | Occ = 0.004
=========================
Energy: -9.810106684281987 eV, Transmission= 0.14183451042172077
Energy: -9.800106684281987 eV, Transmission= 0.14202760391311087
Energy: -9.790106684281987 eV, Transmission= 0.1422209891519548
Energy: -9.780106684281987 eV, Transmission= 0.14241467170044653
Energy: -9.770106684281988 eV, Transmission= 0.14260865661582806
Energy: -9.760106684281988 eV, Transmission= 0.14280294851377634
Energy: -9.750106684281988 eV, Transmission= 0.14299755162263628
Energy: -9.740106684281988 eV, Transmission= 0.14319246982999795
Energy: -9.730106684281989 eV, Transmission= 0.1433877067228189
Energy: -9.720106684281989 eV, Transmission= 0.14358326562212972
Energy: -9.710106684281989 eV, Transmission= 0.14377914961312413
Energy: -9.70010668428199 eV, Transmission= 0.1439753615713341
Energy: -9.69010668428199 eV, Transmission= 0.14417190418542453
Energy: -9.68010668428199 eV, Transmission= 0.14436877997719946
Energy: -9.67010668428199 eV, Transmission= 0.14456599131909528
Energy: -9.66010668428199 eV, Transmission= 0.14476354044957113
Energy: -9.65010668428199 eV, Transmission= 0.14496142948669305
Energy: -9.64010668428199 eV, Transmission= 0.1451596604401021
Energy: -9.63010668428199 eV, Transmission= 0.14535823522165764
Energy: -9.620106684281991 eV, Transmission= 0.1455571556548299
Energy: -9.610106684281991 eV, Transmission= 0.14575642348310527
Energy: -9.600106684281991 eV, Transmission= 0.14595604037744986
Energy: -9.590106684281992 eV, Transmission= 0.14615600794296063
Energy: -9.580106684281992 eV, Transmission= 0.14635632772487037
Energy: -9.570106684281992 eV, Transmission= 0.14655700121386794
Energy: -9.560106684281992 eV, Transmission= 0.1467580298509057
Energy: -9.550106684281992 eV, Transmission= 0.14695941503154336
Energy: -9.540106684281993 eV, Transmission= 0.1471611581098227
Energy: -9.530106684281993 eV, Transmission= 0.1473632604017882
Energy: -9.520106684281993 eV, Transmission= 0.14756572318868305
Energy: -9.510106684281993 eV, Transmission= 0.14776854771980918
Energy: -9.500106684281993 eV, Transmission= 0.1479717352151353
Energy: -9.490106684281994 eV, Transmission= 0.14817528686769252
Energy: -9.480106684281994 eV, Transmission= 0.14837920384571618
Energy: -9.470106684281994 eV, Transmission= 0.14858348729460197
Energy: -9.460106684281994 eV, Transmission= 0.1487881383387262
Energy: -9.450106684281995 eV, Transmission= 0.1489931580830353
Energy: -9.440106684281995 eV, Transmission= 0.14919854761459525
Energy: -9.430106684281995 eV, Transmission= 0.14940430800392548
Energy: -9.420106684281995 eV, Transmission= 0.1496104403062619
Energy: -9.410106684281995 eV, Transmission= 0.14981694556272948
Energy: -9.400106684281996 eV, Transmission= 0.15002382480135457
Energy: -9.390106684281996 eV, Transmission= 0.15023107903810196
Energy: -9.380106684281996 eV, Transmission= 0.15043870927770395
Energy: -9.370106684281996 eV, Transmission= 0.15064671651453626
Energy: -9.360106684281996 eV, Transmission= 0.1508551017333647
Energy: -9.350106684281997 eV, Transmission= 0.15106386591003834
Energy: -9.340106684281997 eV, Transmission= 0.15127301001216065
Energy: -9.330106684281997 eV, Transmission= 0.15148253499967443
Energy: -9.320106684281997 eV, Transmission= 0.15169244182541344
Energy: -9.810106684281987 eV, Transmission= 0.14185469926901456
Energy: -9.800106684281987 eV, Transmission= 0.14204782145403066
Energy: -9.790106684281987 eV, Transmission= 0.14224123607809522
Energy: -9.780106684281987 eV, Transmission= 0.14243494864019185
Energy: -9.770106684281988 eV, Transmission= 0.1426289641422076
Energy: -9.760106684281988 eV, Transmission= 0.14282328715124376
Energy: -9.750106684281988 eV, Transmission= 0.14301792185283363
Energy: -9.740106684281988 eV, Transmission= 0.14321287209677638
Energy: -9.730106684281989 eV, Transmission= 0.14340814143652297
Energy: -9.720106684281989 eV, Transmission= 0.1436037331633785
Energy: -9.710106684281989 eV, Transmission= 0.14379965033605058
Energy: -9.70010668428199 eV, Transmission= 0.14399589580643743
Energy: -9.69010668428199 eV, Transmission= 0.14419247224206952
Energy: -9.68010668428199 eV, Transmission= 0.14438938214580102
Energy: -9.67010668428199 eV, Transmission= 0.14458662787302382
Energy: -9.66010668428199 eV, Transmission= 0.14478421164688265
Energy: -9.65010668428199 eV, Transmission= 0.1449821355716033
Energy: -9.64010668428199 eV, Transmission= 0.14518040164432694
Energy: -9.63010668428199 eV, Transmission= 0.1453790117655888
Energy: -9.620106684281991 eV, Transmission= 0.14557796774859996
Energy: -9.610106684281991 eV, Transmission= 0.145777271327513
Energy: -9.600106684281991 eV, Transmission= 0.14597692416480915
Energy: -9.590106684281992 eV, Transmission= 0.14617692785785286
Energy: -9.580106684281992 eV, Transmission= 0.14637728394481161
Energy: -9.570106684281992 eV, Transmission= 0.146577993909905
Energy: -9.560106684281992 eV, Transmission= 0.1467790591882072
Energy: -9.550106684281992 eV, Transmission= 0.1469804811698391
Energy: -9.540106684281993 eV, Transmission= 0.14718226120387784
Energy: -9.530106684281993 eV, Transmission= 0.14738440060180014
Energy: -9.520106684281993 eV, Transmission= 0.14758690064066055
Energy: -9.510106684281993 eV, Transmission= 0.14778976256588047
Energy: -9.500106684281993 eV, Transmission= 0.14799298759387697
Energy: -9.490106684281994 eV, Transmission= 0.14819657691437452
Energy: -9.480106684281994 eV, Transmission= 0.1484005316925893
Energy: -9.470106684281994 eV, Transmission= 0.14860485307108837
Energy: -9.460106684281994 eV, Transmission= 0.14880954217165673
Energy: -9.450106684281995 eV, Transmission= 0.14901460009683365
Energy: -9.440106684281995 eV, Transmission= 0.14922002793145775
Energy: -9.430106684281995 eV, Transmission= 0.14942582674396854
Energy: -9.420106684281995 eV, Transmission= 0.14963199758769494
Energy: -9.410106684281995 eV, Transmission= 0.14983854150195716
Energy: -9.400106684281996 eV, Transmission= 0.1500454595131558
Energy: -9.390106684281996 eV, Transmission= 0.15025275263567528
Energy: -9.380106684281996 eV, Transmission= 0.15046042187284278
Energy: -9.370106684281996 eV, Transmission= 0.15066846821768515
Energy: -9.360106684281996 eV, Transmission= 0.1508768926537261
Energy: -9.350106684281997 eV, Transmission= 0.1510856961556578
Energy: -9.340106684281997 eV, Transmission= 0.15129487969000083
Energy: -9.330106684281997 eV, Transmission= 0.1515044442156836
Energy: -9.320106684281997 eV, Transmission= 0.15171439068462145
CALCULATED CURRENT Energy independent -  5.569227205639221e-06 A, Energy dependent - 5.570025573821822e-06 A
SETTING VOLTAGE: 0.4 V
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:34 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.87E-03 | RMSDP: 1.08E-03
SCF energy:  -79.47301454038978
Energy difference is: -9.156E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.68E-03 | RMSDP: 8.35E-04
SCF energy:  -79.47365337086273
Energy difference is: -6.388E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.61E-03 | RMSDP: 6.81E-04
SCF energy:  -79.47396828247697
Energy difference is: -3.149E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.00E-03 | RMSDP: 6.67E-04
SCF energy:  -79.4740481745396
Energy difference is: -7.989E-05

Iteration 4:
Applying Pulay Coeff:  [ 61.59192408-4.97167484e-10j -79.16709491+7.28422102e-10j
  20.82099426-3.07226877e-10j  -2.24582343+7.59722590e-11j]
Total number of electrons (NEGF): 17.98
MaxDP: 5.01E-03 | RMSDP: 6.68E-04
SCF energy:  -79.47447967241493
Energy difference is: -4.315E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.12E-03 | RMSDP: 3.28E-04
SCF energy:  -79.47475245888214
Energy difference is: -2.728E-04

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.85E-04 | RMSDP: 1.45E-04
SCF energy:  -79.47479972437775
Energy difference is: -4.727E-05
##########################################
Convergence achieved after 6 iterations!
--- 233.8171260356903 seconds ---

SCF Loop exited at Wed Jan 22 22:53:39 2025
Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.035 eV | Occ = 1.000
Energy =  -277.016 eV | Occ = 1.000
Energy =   -20.964 eV | Occ = 1.000
Energy =   -17.231 eV | Occ = 0.999
Energy =   -12.353 eV | Occ = 0.999
Energy =   -12.353 eV | Occ = 0.999
Energy =   -10.050 eV | Occ = 0.983
Energy =    -9.798 eV | Occ = 0.946
Energy =    -9.798 eV | Occ = 0.946
Energy =     2.593 eV | Occ = 0.008
Energy =     4.301 eV | Occ = 0.014
Energy =     4.449 eV | Occ = 0.002
Energy =     4.449 eV | Occ = 0.002
Energy =     4.880 eV | Occ = 0.004
Energy =     4.880 eV | Occ = 0.004
Energy =     5.985 eV | Occ = 0.006
Energy =    13.433 eV | Occ = 0.002
Energy =    14.250 eV | Occ = 0.001
Energy =    14.250 eV | Occ = 0.001
Energy =    16.040 eV | Occ = 0.004
Energy =    16.040 eV | Occ = 0.004
Energy =    17.625 eV | Occ = 0.005
Energy =    23.547 eV | Occ = 0.002
Energy =    23.547 eV | Occ = 0.002
Energy =    23.966 eV | Occ = 0.001
Energy =    24.410 eV | Occ = 0.001
Energy =    24.410 eV | Occ = 0.001
Energy =    26.436 eV | Occ = 0.005
Energy =    28.818 eV | Occ = 0.011
Energy =    35.500 eV | Occ = 0.000
Energy =    35.500 eV | Occ = 0.000
Energy =    38.727 eV | Occ = 0.027
Energy =    45.520 eV | Occ = 0.000
Energy =    45.520 eV | Occ = 0.000
Energy =    50.482 eV | Occ = 0.000
Energy =    55.510 eV | Occ = 0.000
Energy =    55.557 eV | Occ = 0.000
Energy =    56.511 eV | Occ = 0.000
Energy =    56.511 eV | Occ = 0.000
Energy =    56.661 eV | Occ = 0.000
Energy =    56.662 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    63.195 eV | Occ = 0.002
Energy =    68.136 eV | Occ = 0.000
Energy =    68.136 eV | Occ = 0.000
Energy =    72.877 eV | Occ = 0.000
Energy =    74.199 eV | Occ = 0.000
Energy =    77.191 eV | Occ = 0.000
Energy =    77.191 eV | Occ = 0.000
Energy =    80.393 eV | Occ = 0.000
Energy =    80.393 eV | Occ = 0.000
Energy =    87.407 eV | Occ = 0.000
Energy =    89.876 eV | Occ = 0.000
Energy =    92.510 eV | Occ = 0.001
Energy =    92.511 eV | Occ = 0.000
Energy =    96.814 eV | Occ = 0.001
Energy =    96.814 eV | Occ = 0.000
Energy =   117.382 eV | Occ = 0.003
Energy =   124.286 eV | Occ = 0.004
=========================
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:39 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 3.95E-03 | RMSDP: 1.07E-03
SCF energy:  -79.4728591725193
Energy difference is: -7.077E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.78E-03 | RMSDP: 7.69E-04
SCF energy:  -79.47337511512896
Energy difference is: -5.159E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.92E-03 | RMSDP: 5.22E-04
SCF energy:  -79.47371241804382
Energy difference is: -3.373E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.37E-03 | RMSDP: 3.53E-04
SCF energy:  -79.47390887649397
Energy difference is: -1.965E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  99.10608357+3.74816672e-14j -197.03270169-1.14218912e-13j
  127.34762222+1.17604955e-13j  -28.42100411-4.08677104e-14j]
Total number of electrons (NEGF): 17.97
MaxDP: 1.05E-03 | RMSDP: 2.63E-04
SCF energy:  -79.47447592600815
Energy difference is: -5.670E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 4.16E-05 | RMSDP: 1.52E-05
SCF energy:  -79.47446548515558
Energy difference is: 1.044E-05
##########################################
Convergence achieved after 5 iterations!
--- 206.52072143554688 seconds ---

SCF Loop exited at Wed Jan 22 22:53:44 2025
Predicted HOMO: -9.83 eV , Predicted LUMO 2.55 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.057 eV | Occ = 1.000
Energy =  -277.051 eV | Occ = 1.000
Energy =   -20.999 eV | Occ = 1.000
Energy =   -17.262 eV | Occ = 0.999
Energy =   -12.385 eV | Occ = 0.999
Energy =   -12.385 eV | Occ = 0.999
Energy =   -10.077 eV | Occ = 0.978
Energy =    -9.831 eV | Occ = 0.946
Energy =    -9.831 eV | Occ = 0.946
Energy =     2.553 eV | Occ = 0.007
Energy =     4.163 eV | Occ = 0.014
Energy =     4.420 eV | Occ = 0.002
Energy =     4.420 eV | Occ = 0.002
Energy =     4.848 eV | Occ = 0.004
Energy =     4.848 eV | Occ = 0.004
Energy =     5.958 eV | Occ = 0.006
Energy =    13.400 eV | Occ = 0.002
Energy =    14.219 eV | Occ = 0.001
Energy =    14.219 eV | Occ = 0.001
Energy =    16.010 eV | Occ = 0.004
Energy =    16.010 eV | Occ = 0.004
Energy =    17.569 eV | Occ = 0.005
Energy =    23.520 eV | Occ = 0.002
Energy =    23.520 eV | Occ = 0.002
Energy =    23.921 eV | Occ = 0.001
Energy =    24.383 eV | Occ = 0.001
Energy =    24.383 eV | Occ = 0.001
Energy =    26.269 eV | Occ = 0.006
Energy =    28.816 eV | Occ = 0.011
Energy =    35.466 eV | Occ = 0.000
Energy =    35.467 eV | Occ = 0.000
Energy =    38.871 eV | Occ = 0.026
Energy =    45.488 eV | Occ = 0.000
Energy =    45.489 eV | Occ = 0.000
Energy =    50.447 eV | Occ = 0.000
Energy =    55.492 eV | Occ = 0.000
Energy =    55.514 eV | Occ = 0.000
Energy =    56.482 eV | Occ = 0.000
Energy =    56.482 eV | Occ = 0.000
Energy =    56.628 eV | Occ = 0.000
Energy =    56.628 eV | Occ = 0.000
Energy =    62.193 eV | Occ = 0.000
Energy =    62.193 eV | Occ = 0.000
Energy =    63.230 eV | Occ = 0.002
Energy =    68.105 eV | Occ = 0.000
Energy =    68.105 eV | Occ = 0.000
Energy =    72.845 eV | Occ = 0.000
Energy =    74.166 eV | Occ = 0.000
Energy =    77.160 eV | Occ = 0.000
Energy =    77.160 eV | Occ = 0.000
Energy =    80.361 eV | Occ = 0.000
Energy =    80.361 eV | Occ = 0.000
Energy =    87.375 eV | Occ = 0.000
Energy =    89.844 eV | Occ = 0.000
Energy =    92.480 eV | Occ = 0.001
Energy =    92.480 eV | Occ = 0.000
Energy =    96.783 eV | Occ = 0.001
Energy =    96.783 eV | Occ = 0.000
Energy =   117.352 eV | Occ = 0.003
Energy =   124.281 eV | Occ = 0.004
=========================
Energy: -9.760106684281986 eV, Transmission= 0.14277254509083875
Energy: -9.750106684281986 eV, Transmission= 0.14296709941707694
Energy: -9.740106684281987 eV, Transmission= 0.1431619682354323
Energy: -9.730106684281987 eV, Transmission= 0.1433571551792001
Energy: -9.720106684281987 eV, Transmission= 0.14355266361042376
Energy: -9.710106684281987 eV, Transmission= 0.14374849665072356
Energy: -9.700106684281987 eV, Transmission= 0.14394465720803085
Energy: -9.690106684281988 eV, Transmission= 0.1441411479999441
Energy: -9.680106684281988 eV, Transmission= 0.14433797157410005
Energy: -9.670106684281988 eV, Transmission= 0.144535130326113
Energy: -9.660106684281988 eV, Transmission= 0.14473262651522095
Energy: -9.650106684281988 eV, Transmission= 0.14493046227818804
Energy: -9.640106684281989 eV, Transmission= 0.14512863964150963
Energy: -9.630106684281989 eV, Transmission= 0.1453271605322627
Energy: -9.62010668428199 eV, Transmission= 0.14552602678767457
Energy: -9.61010668428199 eV, Transmission= 0.14572524016369623
Energy: -9.60010668428199 eV, Transmission= 0.14592480234258612
Energy: -9.59010668428199 eV, Transmission= 0.14612471493974089
Energy: -9.58010668428199 eV, Transmission= 0.1463249795097268
Energy: -9.57010668428199 eV, Transmission= 0.1465255975517471
Energy: -9.56010668428199 eV, Transmission= 0.14672657051454746
Energy: -9.55010668428199 eV, Transmission= 0.14692789980076762
Energy: -9.54010668428199 eV, Transmission= 0.1471295867709452
Energy: -9.530106684281991 eV, Transmission= 0.14733163274709163
Energy: -9.520106684281991 eV, Transmission= 0.14753403901588427
Energy: -9.510106684281991 eV, Transmission= 0.1477368068316351
Energy: -9.500106684281992 eV, Transmission= 0.1479399374189187
Energy: -9.490106684281992 eV, Transmission= 0.14814343197499136
Energy: -9.480106684281992 eV, Transmission= 0.14834729167196262
Energy: -9.470106684281992 eV, Transmission= 0.1485515176588357
Energy: -9.460106684281993 eV, Transmission= 0.14875611106326406
Energy: -9.450106684281993 eV, Transmission= 0.1489610729932685
Energy: -9.440106684281993 eV, Transmission= 0.14916640453871505
Energy: -9.430106684281993 eV, Transmission= 0.14937210677271903
Energy: -9.420106684281993 eV, Transmission= 0.14957818075293278
Energy: -9.410106684281994 eV, Transmission= 0.14978462752268873
Energy: -9.400106684281994 eV, Transmission= 0.14999144811207912
Energy: -9.390106684281994 eV, Transmission= 0.15019864353896598
Energy: -9.380106684281994 eV, Transmission= 0.15040621480984132
Energy: -9.370106684281994 eV, Transmission= 0.1506141629207309
Energy: -9.760106684281986 eV, Transmission= 0.14279229265055376
Energy: -9.750106684281986 eV, Transmission= 0.14298687779333097
Energy: -9.740106684281987 eV, Transmission= 0.14318177785356206
Energy: -9.730106684281987 eV, Transmission= 0.14337699643237628
Energy: -9.720106684281987 eV, Transmission= 0.14357253686330457
Energy: -9.710106684281987 eV, Transmission= 0.14376840224256884
Energy: -9.700106684281987 eV, Transmission= 0.14396459545544357
Energy: -9.690106684281988 eV, Transmission= 0.14416111919928554
Energy: -9.680106684281988 eV, Transmission= 0.14435797600358222
Energy: -9.670106684281988 eV, Transmission= 0.14455516824763504
Energy: -9.660106684281988 eV, Transmission= 0.1447526981760194
Energy: -9.650106684281988 eV, Transmission= 0.14495056791228522
Energy: -9.640106684281989 eV, Transmission= 0.145148779470967
Energy: -9.630106684281989 eV, Transmission= 0.14534733476833211
Energy: -9.62010668428199 eV, Transmission= 0.14554623563179445
Energy: -9.61010668428199 eV, Transmission= 0.14574548380841548
Energy: -9.60010668428199 eV, Transmission= 0.14594508097235342
Energy: -9.59010668428199 eV, Transmission= 0.1461450287316161
Energy: -9.58010668428199 eV, Transmission= 0.14634532863404198
Energy: -9.57010668428199 eV, Transmission= 0.14654598217268675
Energy: -9.56010668428199 eV, Transmission= 0.14674699079064724
Energy: -9.55010668428199 eV, Transmission= 0.14694835588543478
Energy: -9.54010668428199 eV, Transmission= 0.1471500788128455
Energy: -9.530106684281991 eV, Transmission= 0.1473521608905354
Energy: -9.520106684281991 eV, Transmission= 0.14755460340120485
Energy: -9.510106684281991 eV, Transmission= 0.14775740759548447
Energy: -9.500106684281992 eV, Transmission= 0.14796057469455773
Energy: -9.490106684281992 eV, Transmission= 0.14816410589254944
Energy: -9.480106684281992 eV, Transmission= 0.14836800235869638
Energy: -9.470106684281992 eV, Transmission= 0.14857226523932696
Energy: -9.460106684281993 eV, Transmission= 0.1487768956596307
Energy: -9.450106684281993 eV, Transmission= 0.14898189472534748
Energy: -9.440106684281993 eV, Transmission= 0.14918726352421663
Energy: -9.430106684281993 eV, Transmission= 0.14939300312741333
Energy: -9.420106684281993 eV, Transmission= 0.149599114590749
Energy: -9.410106684281994 eV, Transmission= 0.1498055989558857
Energy: -9.400106684281994 eV, Transmission= 0.15001245725132764
Energy: -9.390106684281994 eV, Transmission= 0.15021969049349695
Energy: -9.380106684281994 eV, Transmission= 0.1504272996875148
Energy: -9.370106684281994 eV, Transmission= 0.15063528582814406
CALCULATED CURRENT Energy independent -  4.431308541025018e-06 A, Energy dependent - 4.431925362564274e-06 A
SETTING VOLTAGE: 0.30000000000000004 V
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:44 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.04E-03 | RMSDP: 1.03E-03
SCF energy:  -79.47563454957631
Energy difference is: -8.348E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.31E-03 | RMSDP: 8.54E-04
SCF energy:  -79.47622932778432
Energy difference is: -5.948E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.16E-03 | RMSDP: 7.58E-04
SCF energy:  -79.47655722814622
Energy difference is: -3.279E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.56E-03 | RMSDP: 7.50E-04
SCF energy:  -79.47667631857763
Energy difference is: -1.191E-04

Iteration 4:
Applying Pulay Coeff:  [  91.86825566+6.24879227e-10j -142.59435066-1.10087792e-09j
   63.12294968+6.47540721e-10j  -11.39685468-1.71542031e-10j]
Total number of electrons (NEGF): 17.98
MaxDP: 5.63E-03 | RMSDP: 7.55E-04
SCF energy:  -79.47731649030742
Energy difference is: -6.402E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.44E-04 | RMSDP: 1.17E-04
SCF energy:  -79.47739827980654
Energy difference is: -8.179E-05
##########################################
Convergence achieved after 5 iterations!
--- 243.7705590724945 seconds ---

SCF Loop exited at Wed Jan 22 22:53:49 2025
Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.987 eV | Occ = 1.000
Energy =  -276.958 eV | Occ = 1.000
Energy =   -20.914 eV | Occ = 1.000
Energy =   -17.181 eV | Occ = 0.999
Energy =   -12.304 eV | Occ = 0.999
Energy =   -12.304 eV | Occ = 0.999
Energy =    -9.999 eV | Occ = 0.982
Energy =    -9.752 eV | Occ = 0.949
Energy =    -9.752 eV | Occ = 0.949
Energy =     2.633 eV | Occ = 0.008
Energy =     4.341 eV | Occ = 0.014
Energy =     4.490 eV | Occ = 0.002
Energy =     4.490 eV | Occ = 0.002
Energy =     4.921 eV | Occ = 0.004
Energy =     4.921 eV | Occ = 0.004
Energy =     6.031 eV | Occ = 0.006
Energy =    13.477 eV | Occ = 0.002
Energy =    14.297 eV | Occ = 0.001
Energy =    14.297 eV | Occ = 0.001
Energy =    16.085 eV | Occ = 0.004
Energy =    16.085 eV | Occ = 0.004
Energy =    17.671 eV | Occ = 0.005
Energy =    23.593 eV | Occ = 0.002
Energy =    23.593 eV | Occ = 0.002
Energy =    24.015 eV | Occ = 0.001
Energy =    24.457 eV | Occ = 0.001
Energy =    24.457 eV | Occ = 0.001
Energy =    26.482 eV | Occ = 0.005
Energy =    28.862 eV | Occ = 0.011
Energy =    35.550 eV | Occ = 0.000
Energy =    35.551 eV | Occ = 0.000
Energy =    38.773 eV | Occ = 0.027
Energy =    45.570 eV | Occ = 0.000
Energy =    45.570 eV | Occ = 0.000
Energy =    50.531 eV | Occ = 0.000
Energy =    55.560 eV | Occ = 0.000
Energy =    55.605 eV | Occ = 0.000
Energy =    56.560 eV | Occ = 0.000
Energy =    56.561 eV | Occ = 0.000
Energy =    56.711 eV | Occ = 0.000
Energy =    56.711 eV | Occ = 0.000
Energy =    62.274 eV | Occ = 0.000
Energy =    62.274 eV | Occ = 0.000
Energy =    63.243 eV | Occ = 0.002
Energy =    68.186 eV | Occ = 0.000
Energy =    68.186 eV | Occ = 0.000
Energy =    72.925 eV | Occ = 0.000
Energy =    74.249 eV | Occ = 0.000
Energy =    77.241 eV | Occ = 0.000
Energy =    77.241 eV | Occ = 0.000
Energy =    80.443 eV | Occ = 0.000
Energy =    80.443 eV | Occ = 0.000
Energy =    87.457 eV | Occ = 0.000
Energy =    89.926 eV | Occ = 0.000
Energy =    92.561 eV | Occ = 0.001
Energy =    92.561 eV | Occ = 0.000
Energy =    96.864 eV | Occ = 0.001
Energy =    96.865 eV | Occ = 0.000
Energy =   117.433 eV | Occ = 0.003
Energy =   124.336 eV | Occ = 0.004
=========================
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:49 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.92E-03 | RMSDP: 1.06E-03
SCF energy:  -79.47513660121385
Energy difference is: -6.711E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 2.79E-03 | RMSDP: 7.74E-04
SCF energy:  -79.475630917292
Energy difference is: -4.943E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.96E-03 | RMSDP: 5.39E-04
SCF energy:  -79.47596126575574
Energy difference is: -3.303E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.41E-03 | RMSDP: 3.72E-04
SCF energy:  -79.4761604456414
Energy difference is: -1.992E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 131.33120299-1.12215541e-12j -268.55727801+2.48930481e-12j
  179.15493094-1.85866176e-12j  -40.92885593+4.91512366e-13j]
Total number of electrons (NEGF): 17.98
MaxDP: 1.08E-03 | RMSDP: 2.75E-04
SCF energy:  -79.47668555922176
Energy difference is: -5.251E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 8.96E-05 | RMSDP: 3.69E-05
SCF energy:  -79.47669450842083
Energy difference is: -8.949E-06
##########################################
Convergence achieved after 5 iterations!
--- 216.2583875656128 seconds ---

SCF Loop exited at Wed Jan 22 22:53:54 2025
Predicted HOMO: -9.78 eV , Predicted LUMO 2.59 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.007 eV | Occ = 1.000
Energy =  -277.002 eV | Occ = 1.000
Energy =   -20.948 eV | Occ = 1.000
Energy =   -17.212 eV | Occ = 0.999
Energy =   -12.336 eV | Occ = 0.999
Energy =   -12.336 eV | Occ = 0.999
Energy =   -10.027 eV | Occ = 0.978
Energy =    -9.784 eV | Occ = 0.948
Energy =    -9.784 eV | Occ = 0.948
Energy =     2.594 eV | Occ = 0.007
Energy =     4.203 eV | Occ = 0.014
Energy =     4.462 eV | Occ = 0.002
Energy =     4.462 eV | Occ = 0.002
Energy =     4.889 eV | Occ = 0.004
Energy =     4.889 eV | Occ = 0.004
Energy =     6.004 eV | Occ = 0.006
Energy =    13.444 eV | Occ = 0.002
Energy =    14.266 eV | Occ = 0.001
Energy =    14.266 eV | Occ = 0.001
Energy =    16.056 eV | Occ = 0.004
Energy =    16.056 eV | Occ = 0.004
Energy =    17.616 eV | Occ = 0.005
Energy =    23.565 eV | Occ = 0.002
Energy =    23.565 eV | Occ = 0.002
Energy =    23.969 eV | Occ = 0.001
Energy =    24.430 eV | Occ = 0.001
Energy =    24.430 eV | Occ = 0.001
Energy =    26.315 eV | Occ = 0.006
Energy =    28.861 eV | Occ = 0.011
Energy =    35.517 eV | Occ = 0.000
Energy =    35.517 eV | Occ = 0.000
Energy =    38.917 eV | Occ = 0.026
Energy =    45.539 eV | Occ = 0.000
Energy =    45.539 eV | Occ = 0.000
Energy =    50.497 eV | Occ = 0.000
Energy =    55.542 eV | Occ = 0.000
Energy =    55.564 eV | Occ = 0.000
Energy =    56.532 eV | Occ = 0.000
Energy =    56.532 eV | Occ = 0.000
Energy =    56.678 eV | Occ = 0.000
Energy =    56.678 eV | Occ = 0.000
Energy =    62.243 eV | Occ = 0.000
Energy =    62.243 eV | Occ = 0.000
Energy =    63.280 eV | Occ = 0.002
Energy =    68.155 eV | Occ = 0.000
Energy =    68.155 eV | Occ = 0.000
Energy =    72.895 eV | Occ = 0.000
Energy =    74.216 eV | Occ = 0.000
Energy =    77.210 eV | Occ = 0.000
Energy =    77.210 eV | Occ = 0.000
Energy =    80.411 eV | Occ = 0.000
Energy =    80.411 eV | Occ = 0.000
Energy =    87.426 eV | Occ = 0.000
Energy =    89.894 eV | Occ = 0.000
Energy =    92.530 eV | Occ = 0.001
Energy =    92.530 eV | Occ = 0.000
Energy =    96.833 eV | Occ = 0.001
Energy =    96.834 eV | Occ = 0.000
Energy =   117.402 eV | Occ = 0.003
Energy =   124.331 eV | Occ = 0.004
=========================
Energy: -9.710106684281987 eV, Transmission= 0.14371860898669367
Energy: -9.700106684281987 eV, Transmission= 0.14391472052424584
Energy: -9.690106684281988 eV, Transmission= 0.14411116181503325
Energy: -9.680106684281988 eV, Transmission= 0.1443079354382512
Energy: -9.670106684281988 eV, Transmission= 0.14450504381774376
Energy: -9.660106684281988 eV, Transmission= 0.14470248923810888
Energy: -9.650106684281988 eV, Transmission= 0.14490027385890533
Energy: -9.640106684281989 eV, Transmission= 0.14509839972715596
Energy: -9.630106684281989 eV, Transmission= 0.14529686878845816
Energy: -9.62010668428199 eV, Transmission= 0.145495682896794
Energy: -9.61010668428199 eV, Transmission= 0.14569484382328318
Energy: -9.60010668428199 eV, Transmission= 0.1458943532639506
Energy: -9.59010668428199 eV, Transmission= 0.14609421284667282
Energy: -9.58010668428199 eV, Transmission= 0.14629442413739377
Energy: -9.57010668428199 eV, Transmission= 0.14649498864568272
Energy: -9.56010668428199 eV, Transmission= 0.146695907829722
Energy: -9.55010668428199 eV, Transmission= 0.14689718310080094
Energy: -9.54010668428199 eV, Transmission= 0.14709881582735573
Energy: -9.530106684281991 eV, Transmission= 0.1473008073386115
Energy: -9.520106684281991 eV, Transmission= 0.14750315892789548
Energy: -9.510106684281991 eV, Transmission= 0.14770587185560027
Energy: -9.500106684281992 eV, Transmission= 0.14790894735188906
Energy: -9.490106684281992 eV, Transmission= 0.1481123866191645
Energy: -9.480106684281992 eV, Transmission= 0.14831619083427966
Energy: -9.470106684281992 eV, Transmission= 0.14852036115058784
Energy: -9.460106684281993 eV, Transmission= 0.14872489869978256
Energy: -9.450106684281993 eV, Transmission= 0.14892980459358546
Energy: -9.440106684281993 eV, Transmission= 0.14913507992529815
Energy: -9.430106684281993 eV, Transmission= 0.14934072577122443
Energy: -9.420106684281993 eV, Transmission= 0.14954674319192254
Energy: -9.410106684281994 eV, Transmission= 0.1497531332334643
Energy: -9.710106684281987 eV, Transmission= 0.1437378259425349
Energy: -9.700106684281987 eV, Transmission= 0.1439339686742432
Energy: -9.690106684281988 eV, Transmission= 0.1441304414709099
Energy: -9.680106684281988 eV, Transmission= 0.14432724689178958
Energy: -9.670106684281988 eV, Transmission= 0.1445243873428419
Energy: -9.660106684281988 eV, Transmission= 0.14472186509258045
Energy: -9.650106684281988 eV, Transmission= 0.14491968228608132
Energy: -9.640106684281989 eV, Transmission= 0.1451178409572919
Energy: -9.630106684281989 eV, Transmission= 0.14531634303999205
Energy: -9.62010668428199 eV, Transmission= 0.14551519037744914
Energy: -9.61010668428199 eV, Transmission= 0.14571438473106865
Energy: -9.60010668428199 eV, Transmission= 0.14591392778805767
Energy: -9.59010668428199 eV, Transmission= 0.14611382116825425
Energy: -9.58010668428199 eV, Transmission= 0.14631406643027353
Energy: -9.57010668428199 eV, Transmission= 0.1465146650769975
Energy: -9.56010668428199 eV, Transmission= 0.14671561856049634
Energy: -9.55010668428199 eV, Transmission= 0.1469169282864614
Energy: -9.54010668428199 eV, Transmission= 0.14711859561819046
Energy: -9.530106684281991 eV, Transmission= 0.1473206218802228
Energy: -9.520106684281991 eV, Transmission= 0.14752300836154636
Energy: -9.510106684281991 eV, Transmission= 0.1477257563185704
Energy: -9.500106684281992 eV, Transmission= 0.14792886697780358
Energy: -9.490106684281992 eV, Transmission= 0.14813234153826216
Energy: -9.480106684281992 eV, Transmission= 0.1483361811736914
Energy: -9.470106684281992 eV, Transmission= 0.14854038703456268
Energy: -9.460106684281993 eV, Transmission= 0.14874496024990985
Energy: -9.450106684281993 eV, Transmission= 0.14894990192899868
Energy: -9.440106684281993 eV, Transmission= 0.14915521316285188
Energy: -9.430106684281993 eV, Transmission= 0.14936089502564198
Energy: -9.420106684281993 eV, Transmission= 0.14956694857599329
Energy: -9.410106684281994 eV, Transmission= 0.1497733748581494
CALCULATED CURRENT Energy independent -  3.4101103129051825e-06 A, Energy dependent - 3.4105686097952097e-06 A
SETTING VOLTAGE: 0.20000000000000007 V
E-field set to 25.256184992693836 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:54 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 2.49E-03 | RMSDP: 9.19E-04
SCF energy:  -79.4781396850194
Energy difference is: -7.414E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.56E-03 | RMSDP: 7.55E-04
SCF energy:  -79.47868008630299
Energy difference is: -5.404E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.34E-03 | RMSDP: 6.65E-04
SCF energy:  -79.47901099129861
Energy difference is: -3.309E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.76E-03 | RMSDP: 6.48E-04
SCF energy:  -79.47917052640618
Energy difference is: -1.595E-04

Iteration 4:
Applying Pulay Coeff:  [ 120.04380754-9.26574536e-10j -216.06299515+1.74170479e-09j
  122.19218844-1.06170373e-09j  -25.17300083+2.46573480e-10j]
Total number of electrons (NEGF): 17.99
MaxDP: 4.91E-03 | RMSDP: 6.55E-04
SCF energy:  -79.47966393103418
Energy difference is: -4.934E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 7.28E-04 | RMSDP: 2.00E-04
SCF energy:  -79.47981969742187
Energy difference is: -1.558E-04
##########################################
Convergence achieved after 5 iterations!
--- 253.3305881023407 seconds ---

SCF Loop exited at Wed Jan 22 22:53:59 2025
Predicted HOMO: -9.71 eV , Predicted LUMO 2.66 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.932 eV | Occ = 1.000
Energy =  -276.923 eV | Occ = 1.000
Energy =   -20.869 eV | Occ = 1.000
Energy =   -17.135 eV | Occ = 0.999
Energy =   -12.260 eV | Occ = 0.999
Energy =   -12.260 eV | Occ = 0.999
Energy =    -9.953 eV | Occ = 0.981
Energy =    -9.710 eV | Occ = 0.954
Energy =    -9.710 eV | Occ = 0.954
Energy =     2.670 eV | Occ = 0.008
Energy =     4.377 eV | Occ = 0.014
Energy =     4.528 eV | Occ = 0.002
Energy =     4.528 eV | Occ = 0.002
Energy =     4.959 eV | Occ = 0.004
Energy =     4.959 eV | Occ = 0.004
Energy =     6.073 eV | Occ = 0.006
Energy =    13.517 eV | Occ = 0.002
Energy =    14.340 eV | Occ = 0.001
Energy =    14.340 eV | Occ = 0.001
Energy =    16.126 eV | Occ = 0.004
Energy =    16.126 eV | Occ = 0.004
Energy =    17.712 eV | Occ = 0.005
Energy =    23.634 eV | Occ = 0.002
Energy =    23.634 eV | Occ = 0.002
Energy =    24.060 eV | Occ = 0.001
Energy =    24.500 eV | Occ = 0.001
Energy =    24.500 eV | Occ = 0.001
Energy =    26.524 eV | Occ = 0.005
Energy =    28.903 eV | Occ = 0.011
Energy =    35.597 eV | Occ = 0.000
Energy =    35.597 eV | Occ = 0.000
Energy =    38.815 eV | Occ = 0.027
Energy =    45.616 eV | Occ = 0.000
Energy =    45.616 eV | Occ = 0.000
Energy =    50.576 eV | Occ = 0.000
Energy =    55.612 eV | Occ = 0.000
Energy =    55.647 eV | Occ = 0.000
Energy =    56.607 eV | Occ = 0.000
Energy =    56.608 eV | Occ = 0.000
Energy =    56.756 eV | Occ = 0.000
Energy =    56.756 eV | Occ = 0.000
Energy =    62.319 eV | Occ = 0.000
Energy =    62.319 eV | Occ = 0.000
Energy =    63.288 eV | Occ = 0.002
Energy =    68.231 eV | Occ = 0.000
Energy =    68.231 eV | Occ = 0.000
Energy =    72.971 eV | Occ = 0.000
Energy =    74.294 eV | Occ = 0.000
Energy =    77.287 eV | Occ = 0.000
Energy =    77.287 eV | Occ = 0.000
Energy =    80.488 eV | Occ = 0.000
Energy =    80.488 eV | Occ = 0.000
Energy =    87.504 eV | Occ = 0.000
Energy =    89.972 eV | Occ = 0.000
Energy =    92.607 eV | Occ = 0.001
Energy =    92.607 eV | Occ = 0.000
Energy =    96.910 eV | Occ = 0.001
Energy =    96.911 eV | Occ = 0.000
Energy =   117.478 eV | Occ = 0.003
Energy =   124.382 eV | Occ = 0.004
=========================
E-field set to 25.256184992693836 au
Entering NEGF-SCF loop at: Wed Jan 22 22:53:59 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.88E-03 | RMSDP: 1.05E-03
SCF energy:  -79.47733508295019
Energy difference is: -6.406E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 2.79E-03 | RMSDP: 7.73E-04
SCF energy:  -79.47781418825463
Energy difference is: -4.791E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.98E-03 | RMSDP: 5.50E-04
SCF energy:  -79.47814331714017
Energy difference is: -3.291E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.43E-03 | RMSDP: 3.88E-04
SCF energy:  -79.47834995404979
Energy difference is: -2.066E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 157.37912526-5.62797971e-13j -331.96924296+1.26028202e-12j
  229.8179192 -9.41025221e-13j  -54.2278015 +2.43541171e-13j]
Total number of electrons (NEGF): 17.99
MaxDP: 1.08E-03 | RMSDP: 2.87E-04
SCF energy:  -79.47884885091422
Energy difference is: -4.989E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.37E-04 | RMSDP: 4.92E-05
SCF energy:  -79.47886891153156
Energy difference is: -2.006E-05
##########################################
Convergence achieved after 5 iterations!
--- 226.12534499168396 seconds ---

SCF Loop exited at Wed Jan 22 22:54:04 2025
Predicted HOMO: -9.74 eV , Predicted LUMO 2.63 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.956 eV | Occ = 1.000
Energy =  -276.950 eV | Occ = 1.000
Energy =   -20.898 eV | Occ = 1.000
Energy =   -17.162 eV | Occ = 0.999
Energy =   -12.287 eV | Occ = 0.999
Energy =   -12.287 eV | Occ = 0.999
Energy =    -9.977 eV | Occ = 0.978
Energy =    -9.737 eV | Occ = 0.950
Energy =    -9.737 eV | Occ = 0.950
Energy =     2.635 eV | Occ = 0.007
Energy =     4.243 eV | Occ = 0.014
Energy =     4.504 eV | Occ = 0.002
Energy =     4.504 eV | Occ = 0.002
Energy =     4.931 eV | Occ = 0.004
Energy =     4.931 eV | Occ = 0.004
Energy =     6.050 eV | Occ = 0.006
Energy =    13.489 eV | Occ = 0.002
Energy =    14.313 eV | Occ = 0.001
Energy =    14.313 eV | Occ = 0.001
Energy =    16.101 eV | Occ = 0.004
Energy =    16.101 eV | Occ = 0.004
Energy =    17.663 eV | Occ = 0.005
Energy =    23.611 eV | Occ = 0.002
Energy =    23.611 eV | Occ = 0.002
Energy =    24.018 eV | Occ = 0.001
Energy =    24.477 eV | Occ = 0.001
Energy =    24.477 eV | Occ = 0.001
Energy =    26.361 eV | Occ = 0.006
Energy =    28.907 eV | Occ = 0.011
Energy =    35.568 eV | Occ = 0.000
Energy =    35.569 eV | Occ = 0.000
Energy =    38.964 eV | Occ = 0.026
Energy =    45.589 eV | Occ = 0.000
Energy =    45.589 eV | Occ = 0.000
Energy =    50.547 eV | Occ = 0.000
Energy =    55.592 eV | Occ = 0.000
Energy =    55.614 eV | Occ = 0.000
Energy =    56.582 eV | Occ = 0.000
Energy =    56.583 eV | Occ = 0.000
Energy =    56.729 eV | Occ = 0.000
Energy =    56.729 eV | Occ = 0.000
Energy =    62.292 eV | Occ = 0.000
Energy =    62.292 eV | Occ = 0.000
Energy =    63.329 eV | Occ = 0.002
Energy =    68.205 eV | Occ = 0.000
Energy =    68.205 eV | Occ = 0.000
Energy =    72.944 eV | Occ = 0.000
Energy =    74.267 eV | Occ = 0.000
Energy =    77.260 eV | Occ = 0.000
Energy =    77.260 eV | Occ = 0.000
Energy =    80.461 eV | Occ = 0.000
Energy =    80.461 eV | Occ = 0.000
Energy =    87.476 eV | Occ = 0.000
Energy =    89.944 eV | Occ = 0.000
Energy =    92.581 eV | Occ = 0.001
Energy =    92.581 eV | Occ = 0.000
Energy =    96.884 eV | Occ = 0.001
Energy =    96.884 eV | Occ = 0.000
Energy =   117.453 eV | Occ = 0.003
Energy =   124.382 eV | Occ = 0.004
=========================
Energy: -9.660106684281986 eV, Transmission= 0.14467441000826778
Energy: -9.650106684281987 eV, Transmission= 0.14487214666086357
Energy: -9.640106684281987 eV, Transmission= 0.14507022424765406
Energy: -9.630106684281987 eV, Transmission= 0.14526864473031
Energy: -9.620106684281987 eV, Transmission= 0.1454674099773415
Energy: -9.610106684281988 eV, Transmission= 0.14566652177302336
Energy: -9.600106684281988 eV, Transmission= 0.14586598182530405
Energy: -9.590106684281988 eV, Transmission= 0.14606579177288093
Energy: -9.580106684281988 eV, Transmission= 0.14626595319155256
Energy: -9.570106684281988 eV, Transmission= 0.1464664675998518
Energy: -9.560106684281989 eV, Transmission= 0.14666733646413382
Energy: -9.550106684281989 eV, Transmission= 0.14686856120314964
Energy: -9.540106684281989 eV, Transmission= 0.14707014319217568
Energy: -9.53010668428199 eV, Transmission= 0.14727208376668358
Energy: -9.52010668428199 eV, Transmission= 0.14747438422571532
Energy: -9.51010668428199 eV, Transmission= 0.14767704583492292
Energy: -9.50010668428199 eV, Transmission= 0.14788006982929036
Energy: -9.49010668428199 eV, Transmission= 0.14808345741565185
Energy: -9.48010668428199 eV, Transmission= 0.1482872097749554
Energy: -9.47010668428199 eV, Transmission= 0.1484913280643053
Energy: -9.660106684281986 eV, Transmission= 0.14469110283801292
Energy: -9.650106684281987 eV, Transmission= 0.14488886779724988
Energy: -9.640106684281987 eV, Transmission= 0.1450869738785767
Energy: -9.630106684281987 eV, Transmission= 0.14528542303426126
Energy: -9.620106684281987 eV, Transmission= 0.14548421712428958
Energy: -9.610106684281988 eV, Transmission= 0.14568335792520073
Energy: -9.600106684281988 eV, Transmission= 0.14588284713791655
Energy: -9.590106684281988 eV, Transmission= 0.1460826863947789
Energy: -9.580106684281988 eV, Transmission= 0.14628287726573672
Energy: -9.570106684281988 eV, Transmission= 0.14648342126402633
Energy: -9.560106684281989 eV, Transmission= 0.14668431985114694
Energy: -9.550106684281989 eV, Transmission= 0.14688557444142472
Energy: -9.540106684281989 eV, Transmission= 0.14708718640605198
Energy: -9.53010668428199 eV, Transmission= 0.14728915707677712
Energy: -9.52010668428199 eV, Transmission= 0.14749148774922294
Energy: -9.51010668428199 eV, Transmission= 0.1476941796858895
Energy: -9.50010668428199 eV, Transmission= 0.14789723411887423
Energy: -9.49010668428199 eV, Transmission= 0.14810065225234476
Energy: -9.48010668428199 eV, Transmission= 0.14830443526476034
Energy: -9.47010668428199 eV, Transmission= 0.14850858431098182
CALCULATED CURRENT Energy independent -  2.1577190599938033e-06 A, Energy dependent - 2.1579688862898508e-06 A
SETTING VOLTAGE: 0.10000000000000009 V
E-field set to 12.628092496346923 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:04 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 2.60E-03 | RMSDP: 8.11E-04
SCF energy:  -79.48043716229971
Energy difference is: -6.175E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.52E-03 | RMSDP: 6.93E-04
SCF energy:  -79.4808937250478
Energy difference is: -4.566E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.17E-03 | RMSDP: 6.38E-04
SCF energy:  -79.48119740172977
Energy difference is: -3.037E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.55E-03 | RMSDP: 6.29E-04
SCF energy:  -79.4813768300534
Energy difference is: -1.794E-04

Iteration 4:
Applying Pulay Coeff:  [ 187.69437112+4.68018902e-09j -380.60487492-1.01654950e-08j
  250.85980228+7.40320670e-09j  -56.94929848-1.91790077e-09j]
Total number of electrons (NEGF): 18.00
MaxDP: 4.73E-03 | RMSDP: 6.36E-04
SCF energy:  -79.48199181375193
Energy difference is: -6.150E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 4.72E-04 | RMSDP: 1.32E-04
SCF energy:  -79.48208448255905
Energy difference is: -9.267E-05
##########################################
Convergence achieved after 5 iterations!
--- 263.26077008247375 seconds ---

SCF Loop exited at Wed Jan 22 22:54:09 2025
Predicted HOMO: -9.67 eV , Predicted LUMO 2.69 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.886 eV | Occ = 1.000
Energy =  -276.872 eV | Occ = 1.000
Energy =   -20.823 eV | Occ = 1.000
Energy =   -17.088 eV | Occ = 0.999
Energy =   -12.214 eV | Occ = 0.999
Energy =   -12.214 eV | Occ = 0.999
Energy =    -9.905 eV | Occ = 0.980
Energy =    -9.667 eV | Occ = 0.954
Energy =    -9.667 eV | Occ = 0.954
Energy =     2.708 eV | Occ = 0.008
Energy =     4.414 eV | Occ = 0.014
Energy =     4.567 eV | Occ = 0.002
Energy =     4.567 eV | Occ = 0.002
Energy =     4.998 eV | Occ = 0.004
Energy =     4.998 eV | Occ = 0.004
Energy =     6.116 eV | Occ = 0.006
Energy =    13.558 eV | Occ = 0.002
Energy =    14.384 eV | Occ = 0.001
Energy =    14.384 eV | Occ = 0.001
Energy =    16.169 eV | Occ = 0.004
Energy =    16.169 eV | Occ = 0.004
Energy =    17.755 eV | Occ = 0.005
Energy =    23.676 eV | Occ = 0.002
Energy =    23.676 eV | Occ = 0.002
Energy =    24.106 eV | Occ = 0.001
Energy =    24.544 eV | Occ = 0.001
Energy =    24.544 eV | Occ = 0.001
Energy =    26.568 eV | Occ = 0.005
Energy =    28.944 eV | Occ = 0.011
Energy =    35.644 eV | Occ = 0.000
Energy =    35.644 eV | Occ = 0.000
Energy =    38.859 eV | Occ = 0.027
Energy =    45.663 eV | Occ = 0.000
Energy =    45.663 eV | Occ = 0.000
Energy =    50.622 eV | Occ = 0.000
Energy =    55.662 eV | Occ = 0.000
Energy =    55.690 eV | Occ = 0.000
Energy =    56.654 eV | Occ = 0.000
Energy =    56.655 eV | Occ = 0.000
Energy =    56.803 eV | Occ = 0.000
Energy =    56.803 eV | Occ = 0.000
Energy =    62.366 eV | Occ = 0.000
Energy =    62.366 eV | Occ = 0.000
Energy =    63.333 eV | Occ = 0.002
Energy =    68.278 eV | Occ = 0.000
Energy =    68.278 eV | Occ = 0.000
Energy =    73.017 eV | Occ = 0.000
Energy =    74.341 eV | Occ = 0.000
Energy =    77.334 eV | Occ = 0.000
Energy =    77.334 eV | Occ = 0.000
Energy =    80.535 eV | Occ = 0.000
Energy =    80.535 eV | Occ = 0.000
Energy =    87.551 eV | Occ = 0.000
Energy =    90.019 eV | Occ = 0.000
Energy =    92.654 eV | Occ = 0.001
Energy =    92.654 eV | Occ = 0.000
Energy =    96.958 eV | Occ = 0.001
Energy =    96.958 eV | Occ = 0.000
Energy =   117.524 eV | Occ = 0.003
Energy =   124.428 eV | Occ = 0.004
=========================
E-field set to 12.628092496346923 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:09 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.84E-03 | RMSDP: 1.02E-03
SCF energy:  -79.47948439808026
Energy difference is: -6.155E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 2.79E-03 | RMSDP: 7.64E-04
SCF energy:  -79.47995015979603
Energy difference is: -4.658E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.99E-03 | RMSDP: 5.51E-04
SCF energy:  -79.48027656448365
Energy difference is: -3.264E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.44E-03 | RMSDP: 3.93E-04
SCF energy:  -79.48048772108999
Energy difference is: -2.112E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 173.02054748+2.35573706e-13j -371.94752263-5.71105863e-13j
  263.19153716+4.70804507e-13j  -63.26456201-1.35272350e-13j]
Total number of electrons (NEGF): 17.99
MaxDP: 1.08E-03 | RMSDP: 2.91E-04
SCF energy:  -79.48101620152366
Energy difference is: -5.285E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 1.49E-04 | RMSDP: 5.24E-05
SCF energy:  -79.4810398130389
Energy difference is: -2.361E-05
##########################################
Convergence achieved after 5 iterations!
--- 235.74583911895752 seconds ---

SCF Loop exited at Wed Jan 22 22:54:13 2025
Predicted HOMO: -9.69 eV , Predicted LUMO 2.68 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.903 eV | Occ = 1.000
Energy =  -276.898 eV | Occ = 1.000
Energy =   -20.847 eV | Occ = 1.000
Energy =   -17.111 eV | Occ = 0.999
Energy =   -12.237 eV | Occ = 0.999
Energy =   -12.237 eV | Occ = 0.999
Energy =    -9.927 eV | Occ = 0.978
Energy =    -9.690 eV | Occ = 0.952
Energy =    -9.690 eV | Occ = 0.952
Energy =     2.675 eV | Occ = 0.008
Energy =     4.283 eV | Occ = 0.014
Energy =     4.546 eV | Occ = 0.002
Energy =     4.546 eV | Occ = 0.002
Energy =     4.973 eV | Occ = 0.004
Energy =     4.973 eV | Occ = 0.004
Energy =     6.097 eV | Occ = 0.006
Energy =    13.535 eV | Occ = 0.002
Energy =    14.360 eV | Occ = 0.001
Energy =    14.360 eV | Occ = 0.001
Energy =    16.147 eV | Occ = 0.004
Energy =    16.147 eV | Occ = 0.004
Energy =    17.710 eV | Occ = 0.005
Energy =    23.657 eV | Occ = 0.002
Energy =    23.657 eV | Occ = 0.002
Energy =    24.067 eV | Occ = 0.001
Energy =    24.524 eV | Occ = 0.001
Energy =    24.524 eV | Occ = 0.001
Energy =    26.408 eV | Occ = 0.006
Energy =    28.952 eV | Occ = 0.011
Energy =    35.620 eV | Occ = 0.000
Energy =    35.620 eV | Occ = 0.000
Energy =    39.011 eV | Occ = 0.026
Energy =    45.640 eV | Occ = 0.000
Energy =    45.640 eV | Occ = 0.000
Energy =    50.598 eV | Occ = 0.000
Energy =    55.642 eV | Occ = 0.000
Energy =    55.664 eV | Occ = 0.000
Energy =    56.632 eV | Occ = 0.000
Energy =    56.633 eV | Occ = 0.000
Energy =    56.779 eV | Occ = 0.000
Energy =    56.779 eV | Occ = 0.000
Energy =    62.342 eV | Occ = 0.000
Energy =    62.342 eV | Occ = 0.000
Energy =    63.379 eV | Occ = 0.002
Energy =    68.255 eV | Occ = 0.000
Energy =    68.255 eV | Occ = 0.000
Energy =    72.994 eV | Occ = 0.000
Energy =    74.317 eV | Occ = 0.000
Energy =    77.310 eV | Occ = 0.000
Energy =    77.310 eV | Occ = 0.000
Energy =    80.511 eV | Occ = 0.000
Energy =    80.511 eV | Occ = 0.000
Energy =    87.527 eV | Occ = 0.000
Energy =    89.994 eV | Occ = 0.000
Energy =    92.631 eV | Occ = 0.001
Energy =    92.631 eV | Occ = 0.000
Energy =    96.935 eV | Occ = 0.001
Energy =    96.935 eV | Occ = 0.000
Energy =   117.504 eV | Occ = 0.003
Energy =   124.433 eV | Occ = 0.004
=========================
Energy: -9.610106684281988 eV, Transmission= 0.1456379272072361
Energy: -9.600106684281988 eV, Transmission= 0.14583733752657838
Energy: -9.590106684281988 eV, Transmission= 0.14603709748456403
Energy: -9.580106684281988 eV, Transmission= 0.1462372086675219
Energy: -9.570106684281988 eV, Transmission= 0.14643767260361992
Energy: -9.560106684281989 eV, Transmission= 0.14663849076796764
Energy: -9.550106684281989 eV, Transmission= 0.14683966458732287
Energy: -9.540106684281989 eV, Transmission= 0.14704119544426192
Energy: -9.53010668428199 eV, Transmission= 0.14724308468094643
Energy: -9.52010668428199 eV, Transmission= 0.14744533360255743
Energy: -9.51010668428199 eV, Transmission= 0.14764794348036692
Energy: -9.610106684281988 eV, Transmission= 0.14565246361567666
Energy: -9.600106684281988 eV, Transmission= 0.14585189927414946
Energy: -9.590106684281988 eV, Transmission= 0.14605168469520674
Energy: -9.580106684281988 eV, Transmission= 0.14625182146041946
Energy: -9.570106684281988 eV, Transmission= 0.14645231109360723
Energy: -9.560106684281989 eV, Transmission= 0.14665315506591498
Energy: -9.550106684281989 eV, Transmission= 0.14685435480047662
Energy: -9.540106684281989 eV, Transmission= 0.14705591167655332
Energy: -9.53010668428199 eV, Transmission= 0.14725782703327575
Energy: -9.52010668428199 eV, Transmission= 0.1474601021730314
Energy: -9.51010668428199 eV, Transmission= 0.14766273836453717
CALCULATED CURRENT Energy independent -  1.136166736045419e-06 A, Energy dependent - 1.136280358569948e-06 A
SETTING VOLTAGE: 1.1102230246251565e-16 V
E-field set to 1.4019999046540512e-14 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:13 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.42E-03 | RMSDP: 5.72E-04
SCF energy:  -79.48243072071989
Energy difference is: -3.462E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.91E-03 | RMSDP: 5.03E-04
SCF energy:  -79.48266494765868
Energy difference is: -2.342E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.22E-03 | RMSDP: 4.77E-04
SCF energy:  -79.48281334866832
Energy difference is: -1.484E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.38E-03 | RMSDP: 4.70E-04
SCF energy:  -79.48290292767592
Energy difference is: -8.958E-05

Iteration 4:
Applying Pulay Coeff:  [ 155.0239587 -1.32563651e-10j -293.86714834+7.53707112e-11j
  170.39148598+1.58171919e-10j  -30.54829634-1.00978980e-10j]
Total number of electrons (NEGF): 18.00
MaxDP: 3.44E-03 | RMSDP: 4.68E-04
SCF energy:  -79.48310351717195
Energy difference is: -2.006E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 4.02E-04 | RMSDP: 1.08E-04
SCF energy:  -79.48317633072962
Energy difference is: -7.281E-05
##########################################
Convergence achieved after 5 iterations!
--- 272.7164943218231 seconds ---

SCF Loop exited at Wed Jan 22 22:54:18 2025
Predicted HOMO: -9.65 eV , Predicted LUMO 2.71 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.861 eV | Occ = 1.000
Energy =  -276.841 eV | Occ = 1.000
Energy =   -20.798 eV | Occ = 1.000
Energy =   -17.064 eV | Occ = 0.999
Energy =   -12.191 eV | Occ = 0.999
Energy =   -12.191 eV | Occ = 0.999
Energy =    -9.880 eV | Occ = 0.979
Energy =    -9.645 eV | Occ = 0.955
Energy =    -9.645 eV | Occ = 0.955
Energy =     2.727 eV | Occ = 0.008
Energy =     4.432 eV | Occ = 0.014
Energy =     4.586 eV | Occ = 0.002
Energy =     4.586 eV | Occ = 0.002
Energy =     5.017 eV | Occ = 0.004
Energy =     5.017 eV | Occ = 0.004
Energy =     6.138 eV | Occ = 0.006
Energy =    13.579 eV | Occ = 0.002
Energy =    14.406 eV | Occ = 0.001
Energy =    14.406 eV | Occ = 0.001
Energy =    16.190 eV | Occ = 0.004
Energy =    16.190 eV | Occ = 0.004
Energy =    17.777 eV | Occ = 0.005
Energy =    23.698 eV | Occ = 0.002
Energy =    23.698 eV | Occ = 0.002
Energy =    24.129 eV | Occ = 0.001
Energy =    24.566 eV | Occ = 0.001
Energy =    24.566 eV | Occ = 0.001
Energy =    26.590 eV | Occ = 0.005
Energy =    28.965 eV | Occ = 0.011
Energy =    35.668 eV | Occ = 0.000
Energy =    35.668 eV | Occ = 0.000
Energy =    38.880 eV | Occ = 0.027
Energy =    45.687 eV | Occ = 0.000
Energy =    45.687 eV | Occ = 0.000
Energy =    50.646 eV | Occ = 0.000
Energy =    55.688 eV | Occ = 0.000
Energy =    55.711 eV | Occ = 0.000
Energy =    56.679 eV | Occ = 0.000
Energy =    56.679 eV | Occ = 0.000
Energy =    56.826 eV | Occ = 0.000
Energy =    56.827 eV | Occ = 0.000
Energy =    62.389 eV | Occ = 0.000
Energy =    62.389 eV | Occ = 0.000
Energy =    63.357 eV | Occ = 0.002
Energy =    68.302 eV | Occ = 0.000
Energy =    68.302 eV | Occ = 0.000
Energy =    73.040 eV | Occ = 0.000
Energy =    74.365 eV | Occ = 0.000
Energy =    77.357 eV | Occ = 0.000
Energy =    77.358 eV | Occ = 0.000
Energy =    80.558 eV | Occ = 0.000
Energy =    80.559 eV | Occ = 0.000
Energy =    87.575 eV | Occ = 0.000
Energy =    90.043 eV | Occ = 0.000
Energy =    92.679 eV | Occ = 0.001
Energy =    92.679 eV | Occ = 0.000
Energy =    96.982 eV | Occ = 0.001
Energy =    96.982 eV | Occ = 0.000
Energy =   117.549 eV | Occ = 0.003
Energy =   124.453 eV | Occ = 0.004
=========================
E-field set to 1.4019999046540512e-14 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:18 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.84E-03 | RMSDP: 9.93E-04
SCF energy:  -79.48161227950081
Energy difference is: -5.725E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.85E-03 | RMSDP: 7.54E-04
SCF energy:  -79.48205190415615
Energy difference is: -4.396E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.09E-03 | RMSDP: 5.60E-04
SCF energy:  -79.48237207971036
Energy difference is: -3.202E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.54E-03 | RMSDP: 4.14E-04
SCF energy:  -79.48259270516733
Energy difference is: -2.206E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 227.43657776+0.j -518.64059899+0.j  392.72063257+0.j -100.51661134+0.j]
Total number of electrons (NEGF): 18.00
MaxDP: 1.16E-03 | RMSDP: 3.12E-04
SCF energy:  -79.48317695262496
Energy difference is: -5.842E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.46E-04 | RMSDP: 5.42E-05
SCF energy:  -79.4832035202312
Energy difference is: -2.657E-05
##########################################
Convergence achieved after 5 iterations!
--- 245.1032476425171 seconds ---

SCF Loop exited at Wed Jan 22 22:54:23 2025
Predicted HOMO: -9.64 eV , Predicted LUMO 2.72 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.850 eV | Occ = 1.000
Energy =  -276.845 eV | Occ = 1.000
Energy =   -20.795 eV | Occ = 1.000
Energy =   -17.061 eV | Occ = 0.999
Energy =   -12.188 eV | Occ = 0.999
Energy =   -12.188 eV | Occ = 0.999
Energy =    -9.876 eV | Occ = 0.978
Energy =    -9.642 eV | Occ = 0.953
Energy =    -9.642 eV | Occ = 0.953
Energy =     2.716 eV | Occ = 0.008
Energy =     4.323 eV | Occ = 0.014
Energy =     4.588 eV | Occ = 0.002
Energy =     4.588 eV | Occ = 0.002
Energy =     5.015 eV | Occ = 0.004
Energy =     5.015 eV | Occ = 0.004
Energy =     6.144 eV | Occ = 0.006
Energy =    13.580 eV | Occ = 0.002
Energy =    14.408 eV | Occ = 0.001
Energy =    14.408 eV | Occ = 0.001
Energy =    16.193 eV | Occ = 0.004
Energy =    16.193 eV | Occ = 0.004
Energy =    17.757 eV | Occ = 0.005
Energy =    23.703 eV | Occ = 0.002
Energy =    23.703 eV | Occ = 0.002
Energy =    24.116 eV | Occ = 0.001
Energy =    24.571 eV | Occ = 0.001
Energy =    24.572 eV | Occ = 0.001
Energy =    26.454 eV | Occ = 0.006
Energy =    28.998 eV | Occ = 0.011
Energy =    35.672 eV | Occ = 0.000
Energy =    35.672 eV | Occ = 0.000
Energy =    39.057 eV | Occ = 0.026
Energy =    45.691 eV | Occ = 0.000
Energy =    45.691 eV | Occ = 0.000
Energy =    50.649 eV | Occ = 0.000
Energy =    55.692 eV | Occ = 0.000
Energy =    55.714 eV | Occ = 0.000
Energy =    56.683 eV | Occ = 0.000
Energy =    56.683 eV | Occ = 0.000
Energy =    56.830 eV | Occ = 0.000
Energy =    56.830 eV | Occ = 0.000
Energy =    62.392 eV | Occ = 0.000
Energy =    62.392 eV | Occ = 0.000
Energy =    63.428 eV | Occ = 0.002
Energy =    68.305 eV | Occ = 0.000
Energy =    68.305 eV | Occ = 0.000
Energy =    73.044 eV | Occ = 0.000
Energy =    74.368 eV | Occ = 0.000
Energy =    77.361 eV | Occ = 0.000
Energy =    77.361 eV | Occ = 0.000
Energy =    80.562 eV | Occ = 0.000
Energy =    80.562 eV | Occ = 0.000
Energy =    87.577 eV | Occ = 0.000
Energy =    90.045 eV | Occ = 0.000
Energy =    92.682 eV | Occ = 0.001
Energy =    92.682 eV | Occ = 0.000
Energy =    96.986 eV | Occ = 0.001
Energy =    96.986 eV | Occ = 0.000
Energy =   117.555 eV | Occ = 0.003
Energy =   124.484 eV | Occ = 0.004
=========================
CALCULATED CURRENT Energy independent -  0.0 A, Energy dependent - 0.0 A
SETTING VOLTAGE: -0.09999999999999987 V
E-field set to 12.628092496346895 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:23 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.31E-03 | RMSDP: 8.30E-04
SCF energy:  -79.48252761634828
Energy difference is: 6.487E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.99E-03 | RMSDP: 4.54E-04
SCF energy:  -79.48245243235769
Energy difference is: 7.518E-05

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.04E-03 | RMSDP: 4.48E-04
SCF energy:  -79.48241898985228
Energy difference is: 3.344E-05

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.02E-03 | RMSDP: 4.41E-04
SCF energy:  -79.48240052208733
Energy difference is: 1.847E-05

Iteration 4:
Applying Pulay Coeff:  [ 338.3498164 -1.76686514e-07j -711.62879205+4.11474110e-07j
  460.71967305-2.93925452e-07j  -86.44069739+5.91378556e-08j]
Total number of electrons (NEGF): 18.00
MaxDP: 2.98E-03 | RMSDP: 4.33E-04
SCF energy:  -79.48218448822017
Energy difference is: 2.160E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 4.93E-04 | RMSDP: 1.44E-04
SCF energy:  -79.48207587716234
Energy difference is: 1.086E-04
##########################################
Convergence achieved after 5 iterations!
--- 282.1771421432495 seconds ---

SCF Loop exited at Wed Jan 22 22:54:27 2025
Predicted HOMO: -9.66 eV , Predicted LUMO 2.70 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.863 eV | Occ = 1.000
Energy =  -276.847 eV | Occ = 1.000
Energy =   -20.810 eV | Occ = 1.000
Energy =   -17.078 eV | Occ = 0.999
Energy =   -12.204 eV | Occ = 0.999
Energy =   -12.204 eV | Occ = 0.999
Energy =    -9.892 eV | Occ = 0.979
Energy =    -9.658 eV | Occ = 0.948
Energy =    -9.658 eV | Occ = 0.948
Energy =     2.714 eV | Occ = 0.008
Energy =     4.420 eV | Occ = 0.014
Energy =     4.573 eV | Occ = 0.002
Energy =     4.573 eV | Occ = 0.002
Energy =     5.004 eV | Occ = 0.004
Energy =     5.004 eV | Occ = 0.004
Energy =     6.125 eV | Occ = 0.006
Energy =    13.566 eV | Occ = 0.002
Energy =    14.392 eV | Occ = 0.001
Energy =    14.392 eV | Occ = 0.001
Energy =    16.177 eV | Occ = 0.004
Energy =    16.177 eV | Occ = 0.004
Energy =    17.767 eV | Occ = 0.005
Energy =    23.685 eV | Occ = 0.002
Energy =    23.685 eV | Occ = 0.002
Energy =    24.113 eV | Occ = 0.001
Energy =    24.552 eV | Occ = 0.001
Energy =    24.552 eV | Occ = 0.001
Energy =    26.575 eV | Occ = 0.005
Energy =    28.953 eV | Occ = 0.011
Energy =    35.655 eV | Occ = 0.000
Energy =    35.655 eV | Occ = 0.000
Energy =    38.866 eV | Occ = 0.027
Energy =    45.673 eV | Occ = 0.000
Energy =    45.673 eV | Occ = 0.000
Energy =    50.634 eV | Occ = 0.000
Energy =    55.666 eV | Occ = 0.000
Energy =    55.699 eV | Occ = 0.000
Energy =    56.663 eV | Occ = 0.000
Energy =    56.663 eV | Occ = 0.000
Energy =    56.812 eV | Occ = 0.000
Energy =    56.813 eV | Occ = 0.000
Energy =    62.373 eV | Occ = 0.000
Energy =    62.373 eV | Occ = 0.000
Energy =    63.343 eV | Occ = 0.002
Energy =    68.287 eV | Occ = 0.000
Energy =    68.287 eV | Occ = 0.000
Energy =    73.024 eV | Occ = 0.000
Energy =    74.350 eV | Occ = 0.000
Energy =    77.342 eV | Occ = 0.000
Energy =    77.342 eV | Occ = 0.000
Energy =    80.544 eV | Occ = 0.000
Energy =    80.544 eV | Occ = 0.000
Energy =    87.560 eV | Occ = 0.000
Energy =    90.028 eV | Occ = 0.000
Energy =    92.664 eV | Occ = 0.001
Energy =    92.664 eV | Occ = 0.000
Energy =    96.968 eV | Occ = 0.001
Energy =    96.968 eV | Occ = 0.000
Energy =   117.539 eV | Occ = 0.003
Energy =   124.443 eV | Occ = 0.004
=========================
E-field set to 12.628092496346895 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:27 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.83E-03 | RMSDP: 9.60E-04
SCF energy:  -79.48373307039591
Energy difference is: -5.296E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.90E-03 | RMSDP: 7.67E-04
SCF energy:  -79.48417992884599
Energy difference is: -4.469E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.13E-03 | RMSDP: 5.68E-04
SCF energy:  -79.48450344508517
Energy difference is: -3.235E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.57E-03 | RMSDP: 4.17E-04
SCF energy:  -79.48472297747087
Energy difference is: -2.195E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 140.71648878-2.43182133e-11j -352.80796933+6.12568377e-11j
  299.90010727-5.17357130e-11j  -86.80862672+1.47970886e-11j]
Total number of electrons (NEGF): 18.00
MaxDP: 1.19E-03 | RMSDP: 3.12E-04
SCF energy:  -79.48524379788607
Energy difference is: -5.208E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.85E-04 | RMSDP: 1.22E-04
SCF energy:  -79.48519774579738
Energy difference is: 4.605E-05
##########################################
Convergence achieved after 5 iterations!
--- 254.7229709625244 seconds ---

SCF Loop exited at Wed Jan 22 22:54:32 2025
Predicted HOMO: -9.59 eV , Predicted LUMO 2.76 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.784 eV | Occ = 1.000
Energy =  -276.778 eV | Occ = 1.000
Energy =   -20.738 eV | Occ = 1.000
Energy =   -17.006 eV | Occ = 0.999
Energy =   -12.134 eV | Occ = 0.999
Energy =   -12.134 eV | Occ = 0.999
Energy =    -9.820 eV | Occ = 0.978
Energy =    -9.591 eV | Occ = 0.952
Energy =    -9.591 eV | Occ = 0.952
Energy =     2.757 eV | Occ = 0.008
Energy =     4.365 eV | Occ = 0.014
Energy =     4.631 eV | Occ = 0.002
Energy =     4.631 eV | Occ = 0.002
Energy =     5.058 eV | Occ = 0.004
Energy =     5.058 eV | Occ = 0.004
Energy =     6.194 eV | Occ = 0.006
Energy =    13.628 eV | Occ = 0.002
Energy =    14.457 eV | Occ = 0.001
Energy =    14.457 eV | Occ = 0.001
Energy =    16.242 eV | Occ = 0.004
Energy =    16.242 eV | Occ = 0.004
Energy =    17.810 eV | Occ = 0.005
Energy =    23.752 eV | Occ = 0.002
Energy =    23.752 eV | Occ = 0.002
Energy =    24.166 eV | Occ = 0.001
Energy =    24.621 eV | Occ = 0.001
Energy =    24.621 eV | Occ = 0.001
Energy =    26.503 eV | Occ = 0.006
Energy =    29.046 eV | Occ = 0.011
Energy =    35.728 eV | Occ = 0.000
Energy =    35.728 eV | Occ = 0.000
Energy =    39.106 eV | Occ = 0.026
Energy =    45.745 eV | Occ = 0.000
Energy =    45.745 eV | Occ = 0.000
Energy =    50.706 eV | Occ = 0.000
Energy =    55.743 eV | Occ = 0.000
Energy =    55.765 eV | Occ = 0.000
Energy =    56.736 eV | Occ = 0.000
Energy =    56.737 eV | Occ = 0.000
Energy =    56.884 eV | Occ = 0.000
Energy =    56.884 eV | Occ = 0.000
Energy =    62.444 eV | Occ = 0.000
Energy =    62.444 eV | Occ = 0.000
Energy =    63.482 eV | Occ = 0.002
Energy =    68.358 eV | Occ = 0.000
Energy =    68.358 eV | Occ = 0.000
Energy =    73.095 eV | Occ = 0.000
Energy =    74.422 eV | Occ = 0.000
Energy =    77.414 eV | Occ = 0.000
Energy =    77.414 eV | Occ = 0.000
Energy =    80.616 eV | Occ = 0.000
Energy =    80.616 eV | Occ = 0.000
Energy =    87.631 eV | Occ = 0.000
Energy =    90.099 eV | Occ = 0.000
Energy =    92.737 eV | Occ = 0.001
Energy =    92.737 eV | Occ = 0.000
Energy =    97.040 eV | Occ = 0.001
Energy =    97.041 eV | Occ = 0.000
Energy =   117.614 eV | Occ = 0.003
Energy =   124.543 eV | Occ = 0.004
=========================
Energy: -9.510106684281986 eV, Transmission= 0.14764378150389368
Energy: -9.520106684281986 eV, Transmission= 0.14744117829477116
Energy: -9.530106684281986 eV, Transmission= 0.14723893598554047
Energy: -9.540106684281985 eV, Transmission= 0.14703705330204944
Energy: -9.550106684281985 eV, Transmission= 0.14683552893597396
Energy: -9.560106684281985 eV, Transmission= 0.14663436154173617
Energy: -9.570106684281985 eV, Transmission= 0.1464335497330175
Energy: -9.580106684281985 eV, Transmission= 0.14623309207898938
Energy: -9.590106684281984 eV, Transmission= 0.14603298710005366
Energy: -9.600106684281984 eV, Transmission= 0.14583323326318698
Energy: -9.610106684281984 eV, Transmission= 0.14563382897666233
Energy: -9.510106684281986 eV, Transmission= 0.14760062692085715
Energy: -9.520106684281986 eV, Transmission= 0.14739810022486333
Energy: -9.530106684281986 eV, Transmission= 0.14719593413503806
Energy: -9.540106684281985 eV, Transmission= 0.14699412736843445
Energy: -9.550106684281985 eV, Transmission= 0.1467926786072161
Energy: -9.560106684281985 eV, Transmission= 0.14659158649535253
Energy: -9.570106684281985 eV, Transmission= 0.14639084963515875
Energy: -9.580106684281985 eV, Transmission= 0.14619046658333146
Energy: -9.590106684281984 eV, Transmission= 0.14599043584663834
Energy: -9.600106684281984 eV, Transmission= 0.14579075587706583
Energy: -9.610106684281984 eV, Transmission= 0.1455914250664522
CALCULATED CURRENT Energy independent -  -1.136134740498468e-06 A, Energy dependent - -1.1358033084020566e-06 A
SETTING VOLTAGE: -0.19999999999999984 V
E-field set to 25.256184992693804 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:32 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.79E-02 | RMSDP: 6.16E-03
SCF energy:  -79.47643412764187
Energy difference is: 5.642E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.13E-02 | RMSDP: 2.15E-03
SCF energy:  -79.4774841576656
Energy difference is: -1.050E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 9.35E-03 | RMSDP: 1.76E-03
SCF energy:  -79.47839088326822
Energy difference is: -9.067E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 7.69E-03 | RMSDP: 1.41E-03
SCF energy:  -79.47912701089427
Energy difference is: -7.361E-04

Iteration 4:
Applying Pulay Coeff:  [ 11.50625569+3.08153523e-10j -27.72566618-9.52135273e-10j
  26.91482254+9.81571616e-10j  -9.69541205-3.37589866e-10j]
Total number of electrons (NEGF): 17.99
MaxDP: 6.33E-03 | RMSDP: 1.09E-03
SCF energy:  -79.48140475147882
Energy difference is: -2.278E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 8.20E-03 | RMSDP: 2.80E-03
SCF energy:  -79.47887343328391
Energy difference is: 2.531E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 5.93E-03 | RMSDP: 1.07E-03
SCF energy:  -79.47945297681144
Energy difference is: -5.795E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.87E-03 | RMSDP: 7.90E-04
SCF energy:  -79.47982202085969
Energy difference is: -3.690E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.17E-03 | RMSDP: 5.97E-04
SCF energy:  -79.48000371977692
Energy difference is: -1.817E-04

Iteration 9:
Applying Pulay Coeff:  [ 136.77652469+3.17839651e-09j -266.20531146-6.15705759e-09j
  170.80726154+3.84894862e-09j  -40.37847478-8.70287538e-10j]
Total number of electrons (NEGF): 17.99
MaxDP: 3.79E-03 | RMSDP: 5.09E-04
SCF energy:  -79.4799365451376
Energy difference is: 6.717E-05

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.76E-04 | RMSDP: 1.08E-04
SCF energy:  -79.47984729248365
Energy difference is: 8.925E-05
##########################################
Convergence achieved after 10 iterations!
--- 295.80088567733765 seconds ---

SCF Loop exited at Wed Jan 22 22:54:41 2025
Predicted HOMO: -9.70 eV , Predicted LUMO 2.66 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.921 eV | Occ = 1.000
Energy =  -276.892 eV | Occ = 1.000
Energy =   -20.857 eV | Occ = 1.000
Energy =   -17.125 eV | Occ = 0.999
Energy =   -12.250 eV | Occ = 0.999
Energy =   -12.250 eV | Occ = 0.999
Energy =    -9.940 eV | Occ = 0.981
Energy =    -9.701 eV | Occ = 0.946
Energy =    -9.701 eV | Occ = 0.946
Energy =     2.676 eV | Occ = 0.008
Energy =     4.383 eV | Occ = 0.014
Energy =     4.535 eV | Occ = 0.002
Energy =     4.535 eV | Occ = 0.002
Energy =     4.966 eV | Occ = 0.004
Energy =     4.966 eV | Occ = 0.004
Energy =     6.082 eV | Occ = 0.006
Energy =    13.526 eV | Occ = 0.002
Energy =    14.348 eV | Occ = 0.001
Energy =    14.348 eV | Occ = 0.001
Energy =    16.135 eV | Occ = 0.004
Energy =    16.135 eV | Occ = 0.004
Energy =    17.724 eV | Occ = 0.005
Energy =    23.643 eV | Occ = 0.002
Energy =    23.643 eV | Occ = 0.002
Energy =    24.068 eV | Occ = 0.001
Energy =    24.509 eV | Occ = 0.001
Energy =    24.509 eV | Occ = 0.001
Energy =    26.532 eV | Occ = 0.005
Energy =    28.911 eV | Occ = 0.011
Energy =    35.608 eV | Occ = 0.000
Energy =    35.608 eV | Occ = 0.000
Energy =    38.823 eV | Occ = 0.027
Energy =    45.626 eV | Occ = 0.000
Energy =    45.626 eV | Occ = 0.000
Energy =    50.588 eV | Occ = 0.000
Energy =    55.615 eV | Occ = 0.000
Energy =    55.658 eV | Occ = 0.000
Energy =    56.616 eV | Occ = 0.000
Energy =    56.616 eV | Occ = 0.000
Energy =    56.767 eV | Occ = 0.000
Energy =    56.767 eV | Occ = 0.000
Energy =    62.327 eV | Occ = 0.000
Energy =    62.327 eV | Occ = 0.000
Energy =    63.298 eV | Occ = 0.002
Energy =    68.241 eV | Occ = 0.000
Energy =    68.241 eV | Occ = 0.000
Energy =    72.979 eV | Occ = 0.000
Energy =    74.304 eV | Occ = 0.000
Energy =    77.296 eV | Occ = 0.000
Energy =    77.296 eV | Occ = 0.000
Energy =    80.498 eV | Occ = 0.000
Energy =    80.498 eV | Occ = 0.000
Energy =    87.513 eV | Occ = 0.000
Energy =    89.981 eV | Occ = 0.000
Energy =    92.617 eV | Occ = 0.001
Energy =    92.617 eV | Occ = 0.000
Energy =    96.921 eV | Occ = 0.001
Energy =    96.921 eV | Occ = 0.000
Energy =   117.492 eV | Occ = 0.003
Energy =   124.395 eV | Occ = 0.004
=========================
E-field set to 25.256184992693804 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:41 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 4.06E-03 | RMSDP: 9.82E-04
SCF energy:  -79.48569462254922
Energy difference is: -4.969E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 3.18E-03 | RMSDP: 7.86E-04
SCF energy:  -79.4860900831354
Energy difference is: -3.955E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.49E-03 | RMSDP: 6.28E-04
SCF energy:  -79.48639379051241
Energy difference is: -3.037E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.96E-03 | RMSDP: 5.04E-04
SCF energy:  -79.48661679524014
Energy difference is: -2.230E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 259.98660782-1.53403854e-11j -614.41159542+3.64760097e-11j
  484.50109118-2.87404657e-11j -129.07610359+7.60484134e-12j]
Total number of electrons (NEGF): 18.01
MaxDP: 1.57E-03 | RMSDP: 4.15E-04
SCF energy:  -79.48746833709126
Energy difference is: -8.515E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.49E-04 | RMSDP: 6.74E-05
SCF energy:  -79.48749066729934
Energy difference is: -2.233E-05
##########################################
Convergence achieved after 5 iterations!
--- 268.61353039741516 seconds ---

SCF Loop exited at Wed Jan 22 22:54:46 2025
Predicted HOMO: -9.55 eV , Predicted LUMO 2.80 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.746 eV | Occ = 1.000
Energy =  -276.741 eV | Occ = 1.000
Energy =   -20.693 eV | Occ = 1.000
Energy =   -16.960 eV | Occ = 0.999
Energy =   -12.089 eV | Occ = 0.999
Energy =   -12.089 eV | Occ = 0.999
Energy =    -9.776 eV | Occ = 0.978
Energy =    -9.548 eV | Occ = 0.956
Energy =    -9.548 eV | Occ = 0.956
Energy =     2.797 eV | Occ = 0.008
Energy =     4.403 eV | Occ = 0.014
Energy =     4.671 eV | Occ = 0.002
Energy =     4.671 eV | Occ = 0.002
Energy =     5.098 eV | Occ = 0.004
Energy =     5.098 eV | Occ = 0.004
Energy =     6.237 eV | Occ = 0.006
Energy =    13.670 eV | Occ = 0.002
Energy =    14.502 eV | Occ = 0.001
Energy =    14.502 eV | Occ = 0.001
Energy =    16.285 eV | Occ = 0.004
Energy =    16.285 eV | Occ = 0.004
Energy =    17.851 eV | Occ = 0.005
Energy =    23.794 eV | Occ = 0.002
Energy =    23.794 eV | Occ = 0.002
Energy =    24.213 eV | Occ = 0.001
Energy =    24.666 eV | Occ = 0.001
Energy =    24.666 eV | Occ = 0.001
Energy =    26.547 eV | Occ = 0.006
Energy =    29.088 eV | Occ = 0.011
Energy =    35.774 eV | Occ = 0.000
Energy =    35.774 eV | Occ = 0.000
Energy =    39.150 eV | Occ = 0.026
Energy =    45.792 eV | Occ = 0.000
Energy =    45.792 eV | Occ = 0.000
Energy =    50.750 eV | Occ = 0.000
Energy =    55.792 eV | Occ = 0.000
Energy =    55.814 eV | Occ = 0.000
Energy =    56.783 eV | Occ = 0.000
Energy =    56.784 eV | Occ = 0.000
Energy =    56.930 eV | Occ = 0.000
Energy =    56.930 eV | Occ = 0.000
Energy =    62.492 eV | Occ = 0.000
Energy =    62.492 eV | Occ = 0.000
Energy =    63.527 eV | Occ = 0.002
Energy =    68.406 eV | Occ = 0.000
Energy =    68.406 eV | Occ = 0.000
Energy =    73.143 eV | Occ = 0.000
Energy =    74.469 eV | Occ = 0.000
Energy =    77.461 eV | Occ = 0.000
Energy =    77.461 eV | Occ = 0.000
Energy =    80.662 eV | Occ = 0.000
Energy =    80.663 eV | Occ = 0.000
Energy =    87.678 eV | Occ = 0.000
Energy =    90.146 eV | Occ = 0.000
Energy =    92.783 eV | Occ = 0.001
Energy =    92.784 eV | Occ = 0.000
Energy =    97.087 eV | Occ = 0.001
Energy =    97.087 eV | Occ = 0.000
Energy =   117.657 eV | Occ = 0.003
Energy =   124.586 eV | Occ = 0.004
=========================
Energy: -9.460106684281987 eV, Transmission= 0.1486911019389984
Energy: -9.470106684281987 eV, Transmission= 0.14848662458577488
Energy: -9.480106684281987 eV, Transmission= 0.14828251425517924
Energy: -9.490106684281987 eV, Transmission= 0.1480787698104569
Energy: -9.500106684281986 eV, Transmission= 0.14787539009274206
Energy: -9.510106684281986 eV, Transmission= 0.14767237391920687
Energy: -9.520106684281986 eV, Transmission= 0.14746972008095854
Energy: -9.530106684281986 eV, Transmission= 0.14726742734079057
Energy: -9.540106684281985 eV, Transmission= 0.14706549443060468
Energy: -9.550106684281985 eV, Transmission= 0.14686392004874504
Energy: -9.560106684281985 eV, Transmission= 0.14666270285683708
Energy: -9.570106684281985 eV, Transmission= 0.14646184147649818
Energy: -9.580106684281985 eV, Transmission= 0.14626133448553114
Energy: -9.590106684281984 eV, Transmission= 0.14606118041383928
Energy: -9.600106684281984 eV, Transmission= 0.14586137773876476
Energy: -9.610106684281984 eV, Transmission= 0.14566192488003055
Energy: -9.620106684281984 eV, Transmission= 0.14546282019396345
Energy: -9.630106684281984 eV, Transmission= 0.1452640619671655
Energy: -9.640106684281983 eV, Transmission= 0.14506564840935526
Energy: -9.650106684281983 eV, Transmission= 0.1448675776453878
Energy: -9.460106684281987 eV, Transmission= 0.14858658984321232
Energy: -9.470106684281987 eV, Transmission= 0.14838229973914852
Energy: -9.480106684281987 eV, Transmission= 0.14817837604576403
Energy: -9.490106684281987 eV, Transmission= 0.14797481761316902
Energy: -9.500106684281986 eV, Transmission= 0.1477716232682664
Energy: -9.510106684281986 eV, Transmission= 0.14756879181275415
Energy: -9.520106684281986 eV, Transmission= 0.14736632202094058
Energy: -9.530106684281986 eV, Transmission= 0.14716421263730625
Energy: -9.540106684281985 eV, Transmission= 0.14696246237386196
Energy: -9.550106684281985 eV, Transmission= 0.14676106990718868
Energy: -9.560106684281985 eV, Transmission= 0.14656003387522612
Energy: -9.570106684281985 eV, Transmission= 0.14635935287366256
Energy: -9.580106684281985 eV, Transmission= 0.1461590254519517
Energy: -9.590106684281984 eV, Transmission= 0.145959050108919
Energy: -9.600106684281984 eV, Transmission= 0.14575942528783992
Energy: -9.610106684281984 eV, Transmission= 0.1455601493709731
Energy: -9.620106684281984 eV, Transmission= 0.14536122067345394
Energy: -9.630106684281984 eV, Transmission= 0.14516263743649177
Energy: -9.640106684281983 eV, Transmission= 0.14496439781970158
Energy: -9.650106684281983 eV, Transmission= 0.1447664998925602
CALCULATED CURRENT Energy independent -  -2.160610740860042e-06 A, Energy dependent - -2.159097824855309e-06 A
SETTING VOLTAGE: -0.2999999999999998 V
E-field set to 37.88427748904072 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:46 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.61E-02 | RMSDP: 8.91E-03
SCF energy:  -79.47159095337973
Energy difference is: 8.256E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.55E-02 | RMSDP: 2.98E-03
SCF energy:  -79.47294155178332
Energy difference is: -1.351E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.29E-02 | RMSDP: 2.52E-03
SCF energy:  -79.47417999974967
Energy difference is: -1.238E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.07E-02 | RMSDP: 2.09E-03
SCF energy:  -79.47528490972768
Energy difference is: -1.105E-03

Iteration 4:
Applying Pulay Coeff:  [ 28.07205612+4.85013901e-09j -70.65928988-1.63483906e-08j
  64.05356049+1.80262795e-08j -20.46632673-6.52802794e-09j]
Total number of electrons (NEGF): 17.99
MaxDP: 8.65E-03 | RMSDP: 1.68E-03
SCF energy:  -79.4788209298155
Energy difference is: -3.536E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 9.40E-03 | RMSDP: 3.23E-03
SCF energy:  -79.47587329293391
Energy difference is: 2.948E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.62E-03 | RMSDP: 1.31E-03
SCF energy:  -79.47665847700621
Energy difference is: -7.852E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.22E-03 | RMSDP: 9.45E-04
SCF energy:  -79.47719770891308
Energy difference is: -5.392E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.24E-03 | RMSDP: 6.47E-04
SCF energy:  -79.47747185465792
Energy difference is: -2.741E-04

Iteration 9:
Applying Pulay Coeff:  [ 104.00111005+7.65966554e-09j -217.78303565-1.60292605e-08j
  157.91699067+1.13686294e-08j  -43.13506507-2.99903445e-09j]
Total number of electrons (NEGF): 17.98
MaxDP: 3.70E-03 | RMSDP: 5.00E-04
SCF energy:  -79.47766649277261
Energy difference is: -1.946E-04

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.22E-03 | RMSDP: 4.17E-04
SCF energy:  -79.47730815735582
Energy difference is: 3.583E-04

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.13E-03 | RMSDP: 1.54E-04
SCF energy:  -79.47733298534098
Energy difference is: -2.483E-05

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.06E-03 | RMSDP: 1.44E-04
SCF energy:  -79.47733662570697
Energy difference is: -3.640E-06

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.04E-03 | RMSDP: 1.40E-04
SCF energy:  -79.47733743438788
Energy difference is: -8.087E-07

Iteration 14:
Applying Pulay Coeff:  [  790.44198562-1.72866953e-04j -1617.31672096+3.65596181e-04j
   924.89776927-2.15509401e-04j   -97.02303393+2.27801737e-05j]
Total number of electrons (NEGF): 17.98
MaxDP: 1.02E-03 | RMSDP: 1.37E-04
SCF energy:  -79.4773713192261
Energy difference is: -3.388E-05

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 9.95E-05 | RMSDP: 3.63E-05
SCF energy:  -79.47733925905524
Energy difference is: 3.206E-05
##########################################
Convergence achieved after 15 iterations!
--- 313.3898994922638 seconds ---

SCF Loop exited at Wed Jan 22 22:54:59 2025
Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.974 eV | Occ = 1.000
Energy =  -276.951 eV | Occ = 1.000
Energy =   -20.909 eV | Occ = 1.000
Energy =   -17.177 eV | Occ = 0.999
Energy =   -12.301 eV | Occ = 0.999
Energy =   -12.301 eV | Occ = 0.999
Energy =    -9.994 eV | Occ = 0.982
Energy =    -9.748 eV | Occ = 0.946
Energy =    -9.748 eV | Occ = 0.946
Energy =     2.635 eV | Occ = 0.008
Energy =     4.343 eV | Occ = 0.014
Energy =     4.492 eV | Occ = 0.002
Energy =     4.492 eV | Occ = 0.002
Energy =     4.924 eV | Occ = 0.004
Energy =     4.924 eV | Occ = 0.004
Energy =     6.035 eV | Occ = 0.006
Energy =    13.480 eV | Occ = 0.002
Energy =    14.300 eV | Occ = 0.001
Energy =    14.300 eV | Occ = 0.001
Energy =    16.088 eV | Occ = 0.004
Energy =    16.088 eV | Occ = 0.004
Energy =    17.676 eV | Occ = 0.005
Energy =    23.596 eV | Occ = 0.002
Energy =    23.596 eV | Occ = 0.002
Energy =    24.018 eV | Occ = 0.001
Energy =    24.460 eV | Occ = 0.001
Energy =    24.460 eV | Occ = 0.001
Energy =    26.485 eV | Occ = 0.005
Energy =    28.865 eV | Occ = 0.011
Energy =    35.555 eV | Occ = 0.000
Energy =    35.555 eV | Occ = 0.000
Energy =    38.775 eV | Occ = 0.027
Energy =    45.574 eV | Occ = 0.000
Energy =    45.574 eV | Occ = 0.000
Energy =    50.536 eV | Occ = 0.000
Energy =    55.562 eV | Occ = 0.000
Energy =    55.608 eV | Occ = 0.000
Energy =    56.564 eV | Occ = 0.000
Energy =    56.564 eV | Occ = 0.000
Energy =    56.715 eV | Occ = 0.000
Energy =    56.715 eV | Occ = 0.000
Energy =    62.276 eV | Occ = 0.000
Energy =    62.276 eV | Occ = 0.000
Energy =    63.247 eV | Occ = 0.002
Energy =    68.189 eV | Occ = 0.000
Energy =    68.189 eV | Occ = 0.000
Energy =    72.928 eV | Occ = 0.000
Energy =    74.252 eV | Occ = 0.000
Energy =    77.244 eV | Occ = 0.000
Energy =    77.244 eV | Occ = 0.000
Energy =    80.446 eV | Occ = 0.000
Energy =    80.446 eV | Occ = 0.000
Energy =    87.460 eV | Occ = 0.000
Energy =    89.929 eV | Occ = 0.000
Energy =    92.565 eV | Occ = 0.001
Energy =    92.565 eV | Occ = 0.000
Energy =    96.868 eV | Occ = 0.001
Energy =    96.869 eV | Occ = 0.000
Energy =   117.439 eV | Occ = 0.003
Energy =   124.343 eV | Occ = 0.004
=========================
E-field set to 37.88427748904072 au
Entering NEGF-SCF loop at: Wed Jan 22 22:54:59 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 3.84E-03 | RMSDP: 9.51E-04
SCF energy:  -79.48799247575447
Energy difference is: -5.018E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.94E-03 | RMSDP: 7.43E-04
SCF energy:  -79.48838451430318
Energy difference is: -3.920E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 2.24E-03 | RMSDP: 5.71E-04
SCF energy:  -79.48867326258588
Energy difference is: -2.887E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.73E-03 | RMSDP: 4.45E-04
SCF energy:  -79.48888197839473
Energy difference is: -2.087E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  74.4841097 -8.34151131e-11j -179.30829306+2.10268801e-10j
  146.47232524-1.76360816e-10j  -40.64814188+4.95071278e-11j]
Total number of electrons (NEGF): 18.02
MaxDP: 1.36E-03 | RMSDP: 3.55E-04
SCF energy:  -79.48958815859375
Energy difference is: -7.062E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 4.39E-04 | RMSDP: 1.71E-04
SCF energy:  -79.48949811825831
Energy difference is: 9.004E-05
##########################################
Convergence achieved after 5 iterations!
--- 286.14322090148926 seconds ---

SCF Loop exited at Wed Jan 22 22:55:04 2025
Predicted HOMO: -9.50 eV , Predicted LUMO 2.84 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.675 eV | Occ = 1.000
Energy =  -276.669 eV | Occ = 1.000
Energy =   -20.633 eV | Occ = 1.000
Energy =   -16.903 eV | Occ = 0.999
Energy =   -12.032 eV | Occ = 0.999
Energy =   -12.032 eV | Occ = 0.999
Energy =    -9.716 eV | Occ = 0.978
Energy =    -9.494 eV | Occ = 0.954
Energy =    -9.494 eV | Occ = 0.954
Energy =     2.840 eV | Occ = 0.008
Energy =     4.447 eV | Occ = 0.014
Energy =     4.717 eV | Occ = 0.002
Energy =     4.717 eV | Occ = 0.002
Energy =     5.143 eV | Occ = 0.004
Energy =     5.143 eV | Occ = 0.004
Energy =     6.290 eV | Occ = 0.006
Energy =    13.721 eV | Occ = 0.002
Energy =    14.554 eV | Occ = 0.001
Energy =    14.554 eV | Occ = 0.001
Energy =    16.336 eV | Occ = 0.004
Energy =    16.336 eV | Occ = 0.004
Energy =    17.907 eV | Occ = 0.005
Energy =    23.846 eV | Occ = 0.002
Energy =    23.846 eV | Occ = 0.002
Energy =    24.266 eV | Occ = 0.001
Energy =    24.718 eV | Occ = 0.001
Energy =    24.718 eV | Occ = 0.001
Energy =    26.598 eV | Occ = 0.006
Energy =    29.139 eV | Occ = 0.011
Energy =    35.834 eV | Occ = 0.000
Energy =    35.834 eV | Occ = 0.000
Energy =    39.201 eV | Occ = 0.026
Energy =    45.849 eV | Occ = 0.000
Energy =    45.849 eV | Occ = 0.000
Energy =    50.810 eV | Occ = 0.000
Energy =    55.845 eV | Occ = 0.000
Energy =    55.867 eV | Occ = 0.000
Energy =    56.839 eV | Occ = 0.000
Energy =    56.840 eV | Occ = 0.000
Energy =    56.987 eV | Occ = 0.000
Energy =    56.987 eV | Occ = 0.000
Energy =    62.546 eV | Occ = 0.000
Energy =    62.546 eV | Occ = 0.000
Energy =    63.584 eV | Occ = 0.002
Energy =    68.461 eV | Occ = 0.000
Energy =    68.461 eV | Occ = 0.000
Energy =    73.197 eV | Occ = 0.000
Energy =    74.526 eV | Occ = 0.000
Energy =    77.517 eV | Occ = 0.000
Energy =    77.517 eV | Occ = 0.000
Energy =    80.719 eV | Occ = 0.000
Energy =    80.719 eV | Occ = 0.000
Energy =    87.735 eV | Occ = 0.000
Energy =    90.203 eV | Occ = 0.000
Energy =    92.841 eV | Occ = 0.001
Energy =    92.841 eV | Occ = 0.000
Energy =    97.145 eV | Occ = 0.001
Energy =    97.145 eV | Occ = 0.000
Energy =   117.720 eV | Occ = 0.003
Energy =   124.649 eV | Occ = 0.004
=========================
Energy: -9.410106684281986 eV, Transmission= 0.1497516362933191
Energy: -9.420106684281986 eV, Transmission= 0.14954524873284453
Energy: -9.430106684281986 eV, Transmission= 0.14933923377889485
Energy: -9.440106684281986 eV, Transmission= 0.1491335903848963
Energy: -9.450106684281986 eV, Transmission= 0.14892831748967483
Energy: -9.460106684281985 eV, Transmission= 0.14872341401633016
Energy: -9.470106684281985 eV, Transmission= 0.1485188788708803
Energy: -9.480106684281985 eV, Transmission= 0.14831471094088636
Energy: -9.490106684281985 eV, Transmission= 0.14811090909386335
Energy: -9.500106684281985 eV, Transmission= 0.14790747217561973
Energy: -9.510106684281984 eV, Transmission= 0.14770439900837498
Energy: -9.520106684281984 eV, Transmission= 0.1475016883887511
Energy: -9.530106684281984 eV, Transmission= 0.14729933908549062
Energy: -9.540106684281984 eV, Transmission= 0.14709734983703301
Energy: -9.550106684281984 eV, Transmission= 0.1468957193487871
Energy: -9.560106684281983 eV, Transmission= 0.14669444629013312
Energy: -9.570106684281983 eV, Transmission= 0.14649352929112552
Energy: -9.580106684281983 eV, Transmission= 0.14629296693881835
Energy: -9.590106684281983 eV, Transmission= 0.14609275777322966
Energy: -9.600106684281982 eV, Transmission= 0.1458929002828113
Energy: -9.610106684281982 eV, Transmission= 0.14569339289944241
Energy: -9.620106684281982 eV, Transmission= 0.145494233992869
Energy: -9.630106684281982 eV, Transmission= 0.145295421864443
Energy: -9.640106684281982 eV, Transmission= 0.14509695474015927
Energy: -9.650106684281981 eV, Transmission= 0.14489883076283921
Energy: -9.660106684281981 eV, Transmission= 0.14470104798336614
Energy: -9.670106684281981 eV, Transmission= 0.14450360435080725
Energy: -9.68010668428198 eV, Transmission= 0.14430649770126752
Energy: -9.69010668428198 eV, Transmission= 0.14410972574532452
Energy: -9.70010668428198 eV, Transmission= 0.14391328605376608
Energy: -9.71010668428198 eV, Transmission= 0.14371717604138004
Energy: -9.410106684281986 eV, Transmission= 0.14958160934196588
Energy: -9.420106684281986 eV, Transmission= 0.1493755276830755
Energy: -9.430106684281986 eV, Transmission= 0.14916981770826268
Energy: -9.440106684281986 eV, Transmission= 0.1489644783554513
Energy: -9.450106684281986 eV, Transmission= 0.14875950854671752
Energy: -9.460106684281985 eV, Transmission= 0.14855490718704814
Energy: -9.470106684281985 eV, Transmission= 0.14835067316286765
Energy: -9.480106684281985 eV, Transmission= 0.1481468053405092
Energy: -9.490106684281985 eV, Transmission= 0.1479433025644807
Energy: -9.500106684281985 eV, Transmission= 0.14774016365564233
Energy: -9.510106684281984 eV, Transmission= 0.14753738740911798
Energy: -9.520106684281984 eV, Transmission= 0.14733497259207862
Energy: -9.530106684281984 eV, Transmission= 0.14713291794123134
Energy: -9.540106684281984 eV, Transmission= 0.1469312221601516
Energy: -9.550106684281984 eV, Transmission= 0.1467298839162084
Energy: -9.560106684281983 eV, Transmission= 0.1465289018372816
Energy: -9.570106684281983 eV, Transmission= 0.1463282745080778
Energy: -9.580106684281983 eV, Transmission= 0.14612800046603583
Energy: -9.590106684281983 eV, Transmission= 0.1459280781968082
Energy: -9.600106684281982 eV, Transmission= 0.14572850612922264
Energy: -9.610106684281982 eV, Transmission= 0.1455292826296609
Energy: -9.620106684281982 eV, Transmission= 0.14533040599581884
Energy: -9.630106684281982 eV, Transmission= 0.1451318744496207
Energy: -9.640106684281982 eV, Transmission= 0.14493368612946597
Energy: -9.650106684281981 eV, Transmission= 0.14473583908130455
Energy: -9.660106684281981 eV, Transmission= 0.1445383312487593
Energy: -9.670106684281981 eV, Transmission= 0.14434116046190137
Energy: -9.68010668428198 eV, Transmission= 0.14414432442460706
Energy: -9.69010668428198 eV, Transmission= 0.1439478207001623
Energy: -9.70010668428198 eV, Transmission= 0.14375164669504645
Energy: -9.71010668428198 eV, Transmission= 0.14355579964025547
CALCULATED CURRENT Energy independent -  -3.410076315487441e-06 A, Energy dependent - -3.4062272111112817e-06 A
SETTING VOLTAGE: -0.3999999999999998 V
E-field set to 50.51236998538762 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:04 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 2.87E-02 | RMSDP: 9.78E-03
SCF energy:  -79.46820847518441
Energy difference is: 9.131E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.68E-02 | RMSDP: 3.25E-03
SCF energy:  -79.46968904322011
Energy difference is: -1.481E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.40E-02 | RMSDP: 2.76E-03
SCF energy:  -79.47106128177948
Energy difference is: -1.372E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.15E-02 | RMSDP: 2.30E-03
SCF energy:  -79.4723039384488
Energy difference is: -1.243E-03

Iteration 4:
Applying Pulay Coeff:  [ 37.14343699+8.64022008e-09j -98.14068457-2.98412902e-08j
  91.73504399+3.35041637e-08j -29.73779642-1.23030936e-08j]
Total number of electrons (NEGF): 17.98
MaxDP: 9.24E-03 | RMSDP: 1.86E-03
SCF energy:  -79.47611710473574
Energy difference is: -3.813E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 9.43E-03 | RMSDP: 3.25E-03
SCF energy:  -79.47313748863544
Energy difference is: 2.980E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.69E-03 | RMSDP: 1.39E-03
SCF energy:  -79.47402061118423
Energy difference is: -8.831E-04

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.13E-03 | RMSDP: 9.77E-04
SCF energy:  -79.4746226133206
Energy difference is: -6.020E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.05E-03 | RMSDP: 6.22E-04
SCF energy:  -79.47489959634356
Energy difference is: -2.770E-04

Iteration 9:
Applying Pulay Coeff:  [  77.32497692-9.76061333e-09j -155.7669151 +1.97032342e-08j
  109.93204453-1.35637299e-08j  -30.49010635+3.62110900e-09j]
Total number of electrons (NEGF): 17.98
MaxDP: 3.51E-03 | RMSDP: 4.67E-04
SCF energy:  -79.47512219570265
Energy difference is: -2.226E-04

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.60E-03 | RMSDP: 5.45E-04
SCF energy:  -79.47464437960066
Energy difference is: 4.778E-04

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.45E-03 | RMSDP: 2.21E-04
SCF energy:  -79.4747429592967
Energy difference is: -9.858E-05

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.26E-03 | RMSDP: 1.70E-04
SCF energy:  -79.47474925639423
Energy difference is: -6.297E-06

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.23E-03 | RMSDP: 1.65E-04
SCF energy:  -79.47474933680022
Energy difference is: -8.041E-08

Iteration 14:
Applying Pulay Coeff:  [  86.08185932-8.05596477e-07j -126.37475986+1.67234356e-06j
   44.01481935-9.24642510e-07j   -2.7219188 +5.78954321e-08j]
Total number of electrons (NEGF): 17.98
MaxDP: 1.20E-03 | RMSDP: 1.61E-04
SCF energy:  -79.47476500276504
Energy difference is: -1.567E-05

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.31E-05 | RMSDP: 2.34E-05
SCF energy:  -79.47474800351493
Energy difference is: 1.700E-05
##########################################
Convergence achieved after 15 iterations!
--- 331.12474179267883 seconds ---

SCF Loop exited at Wed Jan 22 22:55:16 2025
Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.029 eV | Occ = 1.000
Energy =  -277.005 eV | Occ = 1.000
Energy =   -20.961 eV | Occ = 1.000
Energy =   -17.229 eV | Occ = 0.999
Energy =   -12.351 eV | Occ = 0.999
Energy =   -12.351 eV | Occ = 0.999
Energy =   -10.046 eV | Occ = 0.983
Energy =    -9.796 eV | Occ = 0.944
Energy =    -9.796 eV | Occ = 0.944
Energy =     2.593 eV | Occ = 0.008
Energy =     4.302 eV | Occ = 0.014
Energy =     4.450 eV | Occ = 0.002
Energy =     4.450 eV | Occ = 0.002
Energy =     4.881 eV | Occ = 0.004
Energy =     4.881 eV | Occ = 0.004
Energy =     5.987 eV | Occ = 0.006
Energy =    13.434 eV | Occ = 0.002
Energy =    14.251 eV | Occ = 0.001
Energy =    14.251 eV | Occ = 0.001
Energy =    16.041 eV | Occ = 0.004
Energy =    16.041 eV | Occ = 0.004
Energy =    17.628 eV | Occ = 0.005
Energy =    23.549 eV | Occ = 0.002
Energy =    23.549 eV | Occ = 0.002
Energy =    23.967 eV | Occ = 0.001
Energy =    24.412 eV | Occ = 0.001
Energy =    24.412 eV | Occ = 0.001
Energy =    26.437 eV | Occ = 0.005
Energy =    28.819 eV | Occ = 0.011
Energy =    35.502 eV | Occ = 0.000
Energy =    35.503 eV | Occ = 0.000
Energy =    38.728 eV | Occ = 0.027
Energy =    45.522 eV | Occ = 0.000
Energy =    45.522 eV | Occ = 0.000
Energy =    50.485 eV | Occ = 0.000
Energy =    55.508 eV | Occ = 0.000
Energy =    55.559 eV | Occ = 0.000
Energy =    56.512 eV | Occ = 0.000
Energy =    56.512 eV | Occ = 0.000
Energy =    56.664 eV | Occ = 0.000
Energy =    56.664 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    63.197 eV | Occ = 0.002
Energy =    68.138 eV | Occ = 0.000
Energy =    68.138 eV | Occ = 0.000
Energy =    72.877 eV | Occ = 0.000
Energy =    74.201 eV | Occ = 0.000
Energy =    77.192 eV | Occ = 0.000
Energy =    77.192 eV | Occ = 0.000
Energy =    80.395 eV | Occ = 0.000
Energy =    80.395 eV | Occ = 0.000
Energy =    87.408 eV | Occ = 0.000
Energy =    89.878 eV | Occ = 0.000
Energy =    92.513 eV | Occ = 0.001
Energy =    92.513 eV | Occ = 0.000
Energy =    96.816 eV | Occ = 0.001
Energy =    96.816 eV | Occ = 0.000
Energy =   117.387 eV | Occ = 0.003
Energy =   124.290 eV | Occ = 0.004
=========================
E-field set to 50.51236998538762 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:16 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 4.16E-03 | RMSDP: 9.83E-04
SCF energy:  -79.48995938355503
Energy difference is: -4.613E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 3.32E-03 | RMSDP: 7.84E-04
SCF energy:  -79.49030037681798
Energy difference is: -3.410E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 2.70E-03 | RMSDP: 6.48E-04
SCF energy:  -79.49056338822335
Energy difference is: -2.630E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 2.23E-03 | RMSDP: 5.49E-04
SCF energy:  -79.49077279959029
Energy difference is: -2.094E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  7.81178591-3.60424851e-13j  27.34916759-1.96359821e-12j
 -61.47062058+4.36860776e-12j  27.30966709-2.04458470e-12j]
Total number of electrons (NEGF): 18.02
MaxDP: 1.85E-03 | RMSDP: 4.64E-04
SCF energy:  -79.49190050888011
Energy difference is: -1.128E-03

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 7.76E-04 | RMSDP: 2.62E-04
SCF energy:  -79.49171616075462
Energy difference is: 1.843E-04
##########################################
Convergence achieved after 5 iterations!
--- 303.80351972579956 seconds ---

SCF Loop exited at Wed Jan 22 22:55:21 2025
Predicted HOMO: -9.45 eV , Predicted LUMO 2.88 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.614 eV | Occ = 1.000
Energy =  -276.609 eV | Occ = 1.000
Energy =   -20.576 eV | Occ = 1.000
Energy =   -16.846 eV | Occ = 0.999
Energy =   -11.977 eV | Occ = 0.999
Energy =   -11.977 eV | Occ = 0.999
Energy =    -9.659 eV | Occ = 0.977
Energy =    -9.441 eV | Occ = 0.953
Energy =    -9.441 eV | Occ = 0.953
Energy =     2.885 eV | Occ = 0.008
Energy =     4.491 eV | Occ = 0.014
Energy =     4.764 eV | Occ = 0.002
Energy =     4.764 eV | Occ = 0.002
Energy =     5.190 eV | Occ = 0.004
Energy =     5.190 eV | Occ = 0.004
Energy =     6.342 eV | Occ = 0.006
Energy =    13.771 eV | Occ = 0.002
Energy =    14.607 eV | Occ = 0.001
Energy =    14.607 eV | Occ = 0.001
Energy =    16.387 eV | Occ = 0.004
Energy =    16.387 eV | Occ = 0.004
Energy =    17.960 eV | Occ = 0.005
Energy =    23.897 eV | Occ = 0.002
Energy =    23.897 eV | Occ = 0.002
Energy =    24.321 eV | Occ = 0.001
Energy =    24.771 eV | Occ = 0.001
Energy =    24.771 eV | Occ = 0.001
Energy =    26.650 eV | Occ = 0.006
Energy =    29.190 eV | Occ = 0.011
Energy =    35.891 eV | Occ = 0.000
Energy =    35.892 eV | Occ = 0.000
Energy =    39.253 eV | Occ = 0.026
Energy =    45.906 eV | Occ = 0.000
Energy =    45.906 eV | Occ = 0.000
Energy =    50.867 eV | Occ = 0.000
Energy =    55.901 eV | Occ = 0.000
Energy =    55.923 eV | Occ = 0.000
Energy =    56.896 eV | Occ = 0.000
Energy =    56.896 eV | Occ = 0.000
Energy =    57.043 eV | Occ = 0.000
Energy =    57.044 eV | Occ = 0.000
Energy =    62.601 eV | Occ = 0.000
Energy =    62.601 eV | Occ = 0.000
Energy =    63.639 eV | Occ = 0.002
Energy =    68.517 eV | Occ = 0.000
Energy =    68.518 eV | Occ = 0.000
Energy =    73.252 eV | Occ = 0.000
Energy =    74.582 eV | Occ = 0.000
Energy =    77.573 eV | Occ = 0.000
Energy =    77.573 eV | Occ = 0.000
Energy =    80.775 eV | Occ = 0.000
Energy =    80.775 eV | Occ = 0.000
Energy =    87.791 eV | Occ = 0.000
Energy =    90.259 eV | Occ = 0.000
Energy =    92.898 eV | Occ = 0.001
Energy =    92.898 eV | Occ = 0.000
Energy =    97.202 eV | Occ = 0.001
Energy =    97.202 eV | Occ = 0.000
Energy =   117.777 eV | Occ = 0.003
Energy =   124.706 eV | Occ = 0.004
=========================
Energy: -9.360106684281988 eV, Transmission= 0.15082214434579577
Energy: -9.370106684281987 eV, Transmission= 0.15061381883047617
Energy: -9.380106684281987 eV, Transmission= 0.15040587113467047
Energy: -9.390106684281987 eV, Transmission= 0.150198300271761
Energy: -9.400106684281987 eV, Transmission= 0.1499911052453872
Energy: -9.410106684281986 eV, Transmission= 0.14978428504864852
Energy: -9.420106684281986 eV, Transmission= 0.1495778386632954
Energy: -9.430106684281986 eV, Transmission= 0.14937176505877134
Energy: -9.440106684281986 eV, Transmission= 0.14916606319127587
Energy: -9.450106684281986 eV, Transmission= 0.14896073200264343
Energy: -9.460106684281985 eV, Transmission= 0.14875577041921606
Energy: -9.470106684281985 eV, Transmission= 0.14855117735052276
Energy: -9.480106684281985 eV, Transmission= 0.1483469516879114
Energy: -9.490106684281985 eV, Transmission= 0.14814309230302478
Energy: -9.500106684281985 eV, Transmission= 0.14793959804613457
Energy: -9.510106684281984 eV, Transmission= 0.1477364677442999
Energy: -9.520106684281984 eV, Transmission= 0.14753370019939965
Energy: -9.530106684281984 eV, Transmission= 0.14733129418590507
Energy: -9.540106684281984 eV, Transmission= 0.1471292484484736
Energy: -9.550106684281984 eV, Transmission= 0.14692756169930124
Energy: -9.560106684281983 eV, Transmission= 0.1467262326151698
Energy: -9.570106684281983 eV, Transmission= 0.1465252598342004
Energy: -9.580106684281983 eV, Transmission= 0.14632464195229306
Energy: -9.590106684281983 eV, Transmission= 0.14612437751912183
Energy: -9.600106684281982 eV, Transmission= 0.14592446503374645
Energy: -9.610106684281982 eV, Transmission= 0.14572490293968138
Energy: -9.620106684281982 eV, Transmission= 0.14552568961944934
Energy: -9.630106684281982 eV, Transmission= 0.14532682338848324
Energy: -9.640106684281982 eV, Transmission= 0.14512830248829733
Energy: -9.650106684281981 eV, Transmission= 0.1449301250788475
Energy: -9.660106684281981 eV, Transmission= 0.14473228922998047
Energy: -9.670106684281981 eV, Transmission= 0.14453479291176494
Energy: -9.68010668428198 eV, Transmission= 0.14433763398363314
Energy: -9.69010668428198 eV, Transmission= 0.14414081018210226
Energy: -9.70010668428198 eV, Transmission= 0.14394431910686162
Energy: -9.71010668428198 eV, Transmission= 0.14374815820500028
Energy: -9.72010668428198 eV, Transmission= 0.14355232475303384
Energy: -9.73010668428198 eV, Transmission= 0.1433568158364256
Energy: -9.74010668428198 eV, Transmission= 0.14316162832612297
Energy: -9.75010668428198 eV, Transmission= 0.1429667588517142
Energy: -9.360106684281988 eV, Transmission= 0.15058360787080247
Energy: -9.370106684281987 eV, Transmission= 0.15037571380063064
Energy: -9.380106684281987 eV, Transmission= 0.15016819635376483
Energy: -9.390106684281987 eV, Transmission= 0.14996105452886338
Energy: -9.400106684281987 eV, Transmission= 0.14975428731366802
Energy: -9.410106684281986 eV, Transmission= 0.1495478936841711
Energy: -9.420106684281986 eV, Transmission= 0.14934187260362572
Energy: -9.430106684281986 eV, Transmission= 0.14913622302156795
Energy: -9.440106684281986 eV, Transmission= 0.14893094387263914
Energy: -9.450106684281986 eV, Transmission= 0.1487260340754394
Energy: -9.460106684281985 eV, Transmission= 0.1485214925311072
Energy: -9.470106684281985 eV, Transmission= 0.14831731812198656
Energy: -9.480106684281985 eV, Transmission= 0.14811350970991477
Energy: -9.490106684281985 eV, Transmission= 0.14791006613458735
Energy: -9.500106684281985 eV, Transmission= 0.14770698621160339
Energy: -9.510106684281984 eV, Transmission= 0.14750426873039263
Energy: -9.520106684281984 eV, Transmission= 0.14730191245192267
Energy: -9.530106684281984 eV, Transmission= 0.14709991610617398
Energy: -9.540106684281984 eV, Transmission= 0.14689827838933617
Energy: -9.550106684281984 eV, Transmission= 0.14669699796078933
Energy: -9.560106684281983 eV, Transmission= 0.14649607343965057
Energy: -9.570106684281983 eV, Transmission= 0.1462955034010548
Energy: -9.580106684281983 eV, Transmission= 0.1460952863719507
Energy: -9.590106684281983 eV, Transmission= 0.1458954208265226
Energy: -9.600106684281982 eV, Transmission= 0.14569590518098346
Energy: -9.610106684281982 eV, Transmission= 0.145496737787853
Energy: -9.620106684281982 eV, Transmission= 0.14529791692954558
Energy: -9.630106684281982 eV, Transmission= 0.1450994408111893
Energy: -9.640106684281982 eV, Transmission= 0.1449013075525526
Energy: -9.650106684281981 eV, Transmission= 0.14470351517903998
Energy: -9.660106684281981 eV, Transmission= 0.1445060616114653
Energy: -9.670106684281981 eV, Transmission= 0.14430894465459435
Energy: -9.68010668428198 eV, Transmission= 0.14411216198411714
Energy: -9.69010668428198 eV, Transmission= 0.14391571113193144
Energy: -9.70010668428198 eV, Transmission= 0.14371958946940747
Energy: -9.71010668428198 eV, Transmission= 0.1435237941882906
Energy: -9.72010668428198 eV, Transmission= 0.1433283222789291
Energy: -9.73010668428198 eV, Transmission= 0.14313317050531396
Energy: -9.74010668428198 eV, Transmission= 0.14293833537640052
Energy: -9.75010668428198 eV, Transmission= 0.14274381311312073
CALCULATED CURRENT Energy independent -  -4.437379306016598e-06 A, Energy dependent - -4.430414774975528e-06 A
SETTING VOLTAGE: -0.5 V
E-field set to 63.14046248173456 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:21 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.95
MaxDP: 3.00E-02 | RMSDP: 1.02E-02
SCF energy:  -79.46516246403743
Energy difference is: 9.586E-03

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.75E-02 | RMSDP: 3.42E-03
SCF energy:  -79.46673981427678
Energy difference is: -1.577E-03

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.46E-02 | RMSDP: 2.90E-03
SCF energy:  -79.4682081464719
Energy difference is: -1.468E-03

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.96
MaxDP: 1.19E-02 | RMSDP: 2.41E-03
SCF energy:  -79.46954481386258
Energy difference is: -1.337E-03

Iteration 4:
Applying Pulay Coeff:  [  39.47747667+5.10895520e-09j -106.65308381-1.79839783e-08j
  101.55042506+2.04683044e-08j  -33.37481791-7.59328129e-09j]
Total number of electrons (NEGF): 17.97
MaxDP: 9.50E-03 | RMSDP: 1.96E-03
SCF energy:  -79.47344749303343
Energy difference is: -3.903E-03

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.05E-02 | RMSDP: 3.63E-03
SCF energy:  -79.47009418467695
Energy difference is: 3.353E-03

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 7.32E-03 | RMSDP: 1.58E-03
SCF energy:  -79.47112763641029
Energy difference is: -1.033E-03

Iteration 7:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 5.50E-03 | RMSDP: 1.13E-03
SCF energy:  -79.47187224643288
Energy difference is: -7.446E-04

Iteration 8:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 4.18E-03 | RMSDP: 6.91E-04
SCF energy:  -79.47223813685918
Energy difference is: -3.659E-04

Iteration 9:
Applying Pulay Coeff:  [ 40.51010978-6.96170668e-10j -88.55920357+1.53602515e-09j
  70.94689275-1.18965803e-09j -21.89779897+3.49803542e-10j]
Total number of electrons (NEGF): 17.97
MaxDP: 3.50E-03 | RMSDP: 4.67E-04
SCF energy:  -79.47277475526344
Energy difference is: -5.366E-04

Iteration 10:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 3.54E-03 | RMSDP: 1.22E-03
SCF energy:  -79.47167609058714
Energy difference is: 1.099E-03

Iteration 11:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 3.04E-03 | RMSDP: 6.03E-04
SCF energy:  -79.4720791090921
Energy difference is: -4.030E-04

Iteration 12:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.33E-03 | RMSDP: 3.20E-04
SCF energy:  -79.47215389541891
Energy difference is: -7.479E-05

Iteration 13:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.16E-03 | RMSDP: 2.88E-04
SCF energy:  -79.47214872657212
Energy difference is: 5.169E-06

Iteration 14:
Applying Pulay Coeff:  [ 44.49205635-3.64065754e-10j -41.90657253-4.29607754e-10j
  -1.35913546+9.81995223e-10j  -0.22634836-1.88321715e-10j]
Total number of electrons (NEGF): 17.97
MaxDP: 2.12E-03 | RMSDP: 2.83E-04
SCF energy:  -79.4721339461459
Energy difference is: 1.478E-05

Iteration 15:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 1.12E-04 | RMSDP: 4.14E-05
SCF energy:  -79.47209947837342
Energy difference is: 3.447E-05
##########################################
Convergence achieved after 15 iterations!
--- 348.9881076812744 seconds ---

SCF Loop exited at Wed Jan 22 22:55:34 2025
Predicted HOMO: -9.84 eV , Predicted LUMO 2.54 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.087 eV | Occ = 1.000
Energy =  -277.053 eV | Occ = 1.000
Energy =   -21.013 eV | Occ = 1.000
Energy =   -17.281 eV | Occ = 0.999
Energy =   -12.401 eV | Occ = 0.999
Energy =   -12.401 eV | Occ = 0.999
Energy =   -10.098 eV | Occ = 0.984
Energy =    -9.844 eV | Occ = 0.941
Energy =    -9.844 eV | Occ = 0.941
Energy =     2.552 eV | Occ = 0.008
Energy =     4.261 eV | Occ = 0.014
Energy =     4.407 eV | Occ = 0.002
Energy =     4.407 eV | Occ = 0.002
Energy =     4.839 eV | Occ = 0.004
Energy =     4.839 eV | Occ = 0.004
Energy =     5.940 eV | Occ = 0.006
Energy =    13.389 eV | Occ = 0.002
Energy =    14.203 eV | Occ = 0.001
Energy =    14.203 eV | Occ = 0.001
Energy =    15.995 eV | Occ = 0.004
Energy =    15.995 eV | Occ = 0.004
Energy =    17.581 eV | Occ = 0.005
Energy =    23.502 eV | Occ = 0.002
Energy =    23.502 eV | Occ = 0.002
Energy =    23.917 eV | Occ = 0.001
Energy =    24.364 eV | Occ = 0.001
Energy =    24.364 eV | Occ = 0.001
Energy =    26.389 eV | Occ = 0.005
Energy =    28.773 eV | Occ = 0.011
Energy =    35.450 eV | Occ = 0.000
Energy =    35.451 eV | Occ = 0.000
Energy =    38.680 eV | Occ = 0.027
Energy =    45.471 eV | Occ = 0.000
Energy =    45.471 eV | Occ = 0.000
Energy =    50.434 eV | Occ = 0.000
Energy =    55.454 eV | Occ = 0.000
Energy =    55.511 eV | Occ = 0.000
Energy =    56.460 eV | Occ = 0.000
Energy =    56.460 eV | Occ = 0.000
Energy =    56.613 eV | Occ = 0.000
Energy =    56.613 eV | Occ = 0.000
Energy =    62.175 eV | Occ = 0.000
Energy =    62.175 eV | Occ = 0.000
Energy =    63.147 eV | Occ = 0.002
Energy =    68.087 eV | Occ = 0.000
Energy =    68.087 eV | Occ = 0.000
Energy =    72.826 eV | Occ = 0.000
Energy =    74.150 eV | Occ = 0.000
Energy =    77.141 eV | Occ = 0.000
Energy =    77.141 eV | Occ = 0.000
Energy =    80.343 eV | Occ = 0.000
Energy =    80.344 eV | Occ = 0.000
Energy =    87.357 eV | Occ = 0.000
Energy =    89.826 eV | Occ = 0.000
Energy =    92.461 eV | Occ = 0.001
Energy =    92.461 eV | Occ = 0.000
Energy =    96.764 eV | Occ = 0.001
Energy =    96.765 eV | Occ = 0.000
Energy =   117.335 eV | Occ = 0.003
Energy =   124.239 eV | Occ = 0.004
=========================
E-field set to 63.14046248173456 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:34 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 4.12E-03 | RMSDP: 9.55E-04
SCF energy:  -79.49213116092166
Energy difference is: -4.150E-04

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 3.36E-03 | RMSDP: 7.88E-04
SCF energy:  -79.49245746970156
Energy difference is: -3.263E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 2.76E-03 | RMSDP: 6.70E-04
SCF energy:  -79.49273100159223
Energy difference is: -2.735E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 2.26E-03 | RMSDP: 5.37E-04
SCF energy:  -79.49288857079617
Energy difference is: -1.576E-04

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 43.63282132+5.08589403e-13j -29.20834984-5.33676522e-13j
 -42.53188506-1.79716462e-13j  29.10741359+2.04803581e-13j]
Total number of electrons (NEGF): 18.03
MaxDP: 1.97E-03 | RMSDP: 4.92E-04
SCF energy:  -79.49376843214287
Energy difference is: -8.799E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 2.21E-04 | RMSDP: 8.52E-05
SCF energy:  -79.49375923992176
Energy difference is: 9.192E-06
##########################################
Convergence achieved after 5 iterations!
--- 321.6374146938324 seconds ---

SCF Loop exited at Wed Jan 22 22:55:39 2025
Predicted HOMO: -9.41 eV , Predicted LUMO 2.92 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.586 eV | Occ = 1.000
Energy =  -276.580 eV | Occ = 1.000
Energy =   -20.539 eV | Occ = 1.000
Energy =   -16.808 eV | Occ = 0.999
Energy =   -11.940 eV | Occ = 0.999
Energy =   -11.940 eV | Occ = 0.999
Energy =    -9.623 eV | Occ = 0.978
Energy =    -9.405 eV | Occ = 0.960
Energy =    -9.405 eV | Occ = 0.960
Energy =     2.919 eV | Occ = 0.008
Energy =     4.524 eV | Occ = 0.014
Energy =     4.797 eV | Occ = 0.002
Energy =     4.797 eV | Occ = 0.002
Energy =     5.224 eV | Occ = 0.004
Energy =     5.224 eV | Occ = 0.004
Energy =     6.377 eV | Occ = 0.006
Energy =    13.806 eV | Occ = 0.002
Energy =    14.644 eV | Occ = 0.001
Energy =    14.644 eV | Occ = 0.001
Energy =    16.423 eV | Occ = 0.004
Energy =    16.423 eV | Occ = 0.004
Energy =    17.994 eV | Occ = 0.005
Energy =    23.932 eV | Occ = 0.002
Energy =    23.932 eV | Occ = 0.002
Energy =    24.360 eV | Occ = 0.001
Energy =    24.808 eV | Occ = 0.001
Energy =    24.808 eV | Occ = 0.001
Energy =    26.687 eV | Occ = 0.006
Energy =    29.225 eV | Occ = 0.011
Energy =    35.929 eV | Occ = 0.000
Energy =    35.930 eV | Occ = 0.000
Energy =    39.291 eV | Occ = 0.026
Energy =    45.944 eV | Occ = 0.000
Energy =    45.945 eV | Occ = 0.000
Energy =    50.903 eV | Occ = 0.000
Energy =    55.941 eV | Occ = 0.000
Energy =    55.963 eV | Occ = 0.000
Energy =    56.934 eV | Occ = 0.000
Energy =    56.935 eV | Occ = 0.000
Energy =    57.082 eV | Occ = 0.000
Energy =    57.082 eV | Occ = 0.000
Energy =    62.641 eV | Occ = 0.000
Energy =    62.641 eV | Occ = 0.000
Energy =    63.677 eV | Occ = 0.002
Energy =    68.557 eV | Occ = 0.000
Energy =    68.557 eV | Occ = 0.000
Energy =    73.292 eV | Occ = 0.000
Energy =    74.621 eV | Occ = 0.000
Energy =    77.612 eV | Occ = 0.000
Energy =    77.612 eV | Occ = 0.000
Energy =    80.814 eV | Occ = 0.000
Energy =    80.814 eV | Occ = 0.000
Energy =    87.830 eV | Occ = 0.000
Energy =    90.298 eV | Occ = 0.000
Energy =    92.936 eV | Occ = 0.001
Energy =    92.936 eV | Occ = 0.000
Energy =    97.240 eV | Occ = 0.001
Energy =    97.240 eV | Occ = 0.000
Energy =   117.812 eV | Occ = 0.003
Energy =   124.741 eV | Occ = 0.004
=========================
Energy: -9.310106684281987 eV, Transmission= 0.15190265481434923
Energy: -9.320106684281987 eV, Transmission= 0.15169236534276115
Energy: -9.330106684281986 eV, Transmission= 0.15148245865529433
Energy: -9.340106684281986 eV, Transmission= 0.1512729338056847
Energy: -9.350106684281986 eV, Transmission= 0.15106378984108207
Energy: -9.360106684281986 eV, Transmission= 0.15085502580153143
Energy: -9.370106684281986 eV, Transmission= 0.1506466407194409
Energy: -9.380106684281985 eV, Transmission= 0.15043863361894141
Energy: -9.390106684281985 eV, Transmission= 0.1502310035152706
Energy: -9.400106684281985 eV, Transmission= 0.15002374941404953
Energy: -9.410106684281985 eV, Transmission= 0.14981687031052712
Energy: -9.420106684281984 eV, Transmission= 0.1496103651887486
Energy: -9.430106684281984 eV, Transmission= 0.14940423302065703
Energy: -9.440106684281984 eV, Transmission= 0.14919847276514164
Energy: -9.450106684281984 eV, Transmission= 0.14899308336694322
Energy: -9.460106684281984 eV, Transmission= 0.1487880637555353
Energy: -9.470106684281983 eV, Transmission= 0.14858341284385385
Energy: -9.480106684281983 eV, Transmission= 0.14837912952692245
Energy: -9.490106684281983 eV, Transmission= 0.14817521268036166
Energy: -9.500106684281983 eV, Transmission= 0.14797166115876095
Energy: -9.510106684281983 eV, Transmission= 0.14776847379387092
Energy: -9.520106684281982 eV, Transmission= 0.14756564939265587
Energy: -9.530106684281982 eV, Transmission= 0.14736318673511967
Energy: -9.540106684281982 eV, Transmission= 0.1471610845719303
Energy: -9.550106684281982 eV, Transmission= 0.14695934162184096
Energy: -9.560106684281982 eV, Transmission= 0.1467579565687863
Energy: -9.570106684281981 eV, Transmission= 0.1465569280586881
Energy: -9.580106684281981 eV, Transmission= 0.14635625469597824
Energy: -9.59010668428198 eV, Transmission= 0.14615593503966706
Energy: -9.60010668428198 eV, Transmission= 0.14595596759902082
Energy: -9.61010668428198 eV, Transmission= 0.14575635082880356
Energy: -9.62010668428198 eV, Transmission= 0.14555708312385368
Energy: -9.63010668428198 eV, Transmission= 0.1453581628131691
Energy: -9.64010668428198 eV, Transmission= 0.14515958815323338
Energy: -9.65010668428198 eV, Transmission= 0.14496135732050283
Energy: -9.66010668428198 eV, Transmission= 0.14476346840307713
Energy: -9.67010668428198 eV, Transmission= 0.1445659193912481
Energy: -9.680106684281979 eV, Transmission= 0.14436870816689315
Energy: -9.690106684281979 eV, Transmission= 0.14417183249146434
Energy: -9.700106684281979 eV, Transmission= 0.14397528999244857
Energy: -9.710106684281978 eV, Transmission= 0.14377907814794286
Energy: -9.720106684281978 eV, Transmission= 0.14358319426917232
Energy: -9.730106684281978 eV, Transmission= 0.14338763548048844
Energy: -9.740106684281978 eV, Transmission= 0.14319239869657713
Energy: -9.750106684281977 eV, Transmission= 0.14299748059624426
Energy: -9.760106684281977 eV, Transmission= 0.14280287759236662
Energy: -9.770106684281977 eV, Transmission= 0.14260858579716648
Energy: -9.780106684281977 eV, Transmission= 0.1424146009820799
Energy: -9.790106684281977 eV, Transmission= 0.14222091853117774
Energy: -9.800106684281976 eV, Transmission= 0.1420275333869262
Energy: -9.310106684281987 eV, Transmission= 0.15159886061396743
Energy: -9.320106684281987 eV, Transmission= 0.15138912330112977
Energy: -9.330106684281986 eV, Transmission= 0.15117976734485877
Energy: -9.340106684281986 eV, Transmission= 0.15097079178650608
Energy: -9.350106684281986 eV, Transmission= 0.15076219565985027
Energy: -9.360106684281986 eV, Transmission= 0.1505539779905687
Energy: -9.370106684281986 eV, Transmission= 0.1503461377955756
Energy: -9.380106684281985 eV, Transmission= 0.1501386740823446
Energy: -9.390106684281985 eV, Transmission= 0.14993158584813104
Energy: -9.400106684281985 eV, Transmission= 0.1497248720791942
Energy: -9.410106684281985 eV, Transmission= 0.14951853174990135
Energy: -9.420106684281984 eV, Transmission= 0.1493125638217587
Energy: -9.430106684281984 eV, Transmission= 0.1491069672423907
Energy: -9.440106684281984 eV, Transmission= 0.1489017409444298
Energy: -9.450106684281984 eV, Transmission= 0.14869688384421165
Energy: -9.460106684281984 eV, Transmission= 0.14849239484050733
Energy: -9.470106684281983 eV, Transmission= 0.14828827281302265
Energy: -9.480106684281983 eV, Transmission= 0.14808451662079603
Energy: -9.490106684281983 eV, Transmission= 0.14788112510044488
Energy: -9.500106684281983 eV, Transmission= 0.147678097064246
Energy: -9.510106684281983 eV, Transmission= 0.1474754312979919
Energy: -9.520106684281982 eV, Transmission= 0.14727312655871602
Energy: -9.530106684281982 eV, Transmission= 0.14707118157209423
Energy: -9.540106684281982 eV, Transmission= 0.14686959502964955
Energy: -9.550106684281982 eV, Transmission= 0.14666836558562935
Energy: -9.560106684281982 eV, Transmission= 0.1464674918535752
Energy: -9.570106684281981 eV, Transmission= 0.14626697240250164
Energy: -9.580106684281981 eV, Transmission= 0.146066805752675
Energy: -9.59010668428198 eV, Transmission= 0.14586699037092715
Energy: -9.60010668428198 eV, Transmission= 0.14566752466539598
Energy: -9.61010668428198 eV, Transmission= 0.1454684069797425
Energy: -9.62010668428198 eV, Transmission= 0.1452696355866058
Energy: -9.63010668428198 eV, Transmission= 0.14507120868033035
Energy: -9.64010668428198 eV, Transmission= 0.14487312436878094
Energy: -9.65010668428198 eV, Transmission= 0.14467538066416868
Energy: -9.66010668428198 eV, Transmission= 0.14447797547269728
Energy: -9.67010668428198 eV, Transmission= 0.14428090658288528
Energy: -9.680106684281979 eV, Transmission= 0.14408417165235515
Energy: -9.690106684281979 eV, Transmission= 0.14388776819286303
Energy: -9.700106684281979 eV, Transmission= 0.1436916935532496
Energy: -9.710106684281978 eV, Transmission= 0.1434959449000394
Energy: -9.720106684281978 eV, Transmission= 0.14330051919527745
Energy: -9.730106684281978 eV, Transmission= 0.14310541317110062
Energy: -9.740106684281978 eV, Transmission= 0.1429106233005598
Energy: -9.750106684281977 eV, Transmission= 0.14271614576394295
Energy: -9.760106684281977 eV, Transmission= 0.14252197640990882
Energy: -9.770106684281977 eV, Transmission= 0.1423281107103781
Energy: -9.780106684281977 eV, Transmission= 0.14213454370802495
Energy: -9.790106684281977 eV, Transmission= 0.14194126995503167
Energy: -9.800106684281976 eV, Transmission= 0.14174828344126222
CALCULATED CURRENT Energy independent -  -5.576869005421125e-06 A, Energy dependent - -5.565822362299003e-06 A
SETTING VOLTAGE: -0.4 V
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:39 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.97
MaxDP: 2.87E-03 | RMSDP: 1.08E-03
SCF energy:  -79.47301523786324
Energy difference is: -9.158E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.67E-03 | RMSDP: 8.34E-04
SCF energy:  -79.47365426635078
Energy difference is: -6.390E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.60E-03 | RMSDP: 6.80E-04
SCF energy:  -79.47396934248056
Energy difference is: -3.151E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.99E-03 | RMSDP: 6.65E-04
SCF energy:  -79.47404927222512
Energy difference is: -7.993E-05

Iteration 4:
Applying Pulay Coeff:  [ 61.18544749+5.85579939e-10j -78.58162627-8.64390727e-10j
  20.58340439+3.71880246e-10j  -2.18722561-9.30694578e-11j]
Total number of electrons (NEGF): 17.98
MaxDP: 5.00E-03 | RMSDP: 6.66E-04
SCF energy:  -79.4744669482469
Energy difference is: -4.177E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 1.14E-03 | RMSDP: 3.34E-04
SCF energy:  -79.47474541133559
Energy difference is: -2.785E-04

Iteration 6:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 6.99E-04 | RMSDP: 1.48E-04
SCF energy:  -79.47479509434592
Energy difference is: -4.968E-05
##########################################
Convergence achieved after 6 iterations!
--- 359.6148450374603 seconds ---

SCF Loop exited at Wed Jan 22 22:55:45 2025
Predicted HOMO: -9.80 eV , Predicted LUMO 2.58 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -277.035 eV | Occ = 1.000
Energy =  -277.017 eV | Occ = 1.000
Energy =   -20.964 eV | Occ = 1.000
Energy =   -17.231 eV | Occ = 0.999
Energy =   -12.353 eV | Occ = 0.999
Energy =   -12.353 eV | Occ = 0.999
Energy =   -10.050 eV | Occ = 0.983
Energy =    -9.798 eV | Occ = 0.946
Energy =    -9.798 eV | Occ = 0.946
Energy =     2.593 eV | Occ = 0.008
Energy =     4.301 eV | Occ = 0.014
Energy =     4.449 eV | Occ = 0.002
Energy =     4.449 eV | Occ = 0.002
Energy =     4.880 eV | Occ = 0.004
Energy =     4.880 eV | Occ = 0.004
Energy =     5.985 eV | Occ = 0.006
Energy =    13.433 eV | Occ = 0.002
Energy =    14.250 eV | Occ = 0.001
Energy =    14.250 eV | Occ = 0.001
Energy =    16.040 eV | Occ = 0.004
Energy =    16.040 eV | Occ = 0.004
Energy =    17.625 eV | Occ = 0.005
Energy =    23.547 eV | Occ = 0.002
Energy =    23.547 eV | Occ = 0.002
Energy =    23.966 eV | Occ = 0.001
Energy =    24.410 eV | Occ = 0.001
Energy =    24.410 eV | Occ = 0.001
Energy =    26.436 eV | Occ = 0.005
Energy =    28.818 eV | Occ = 0.011
Energy =    35.500 eV | Occ = 0.000
Energy =    35.500 eV | Occ = 0.000
Energy =    38.727 eV | Occ = 0.027
Energy =    45.520 eV | Occ = 0.000
Energy =    45.520 eV | Occ = 0.000
Energy =    50.482 eV | Occ = 0.000
Energy =    55.510 eV | Occ = 0.000
Energy =    55.556 eV | Occ = 0.000
Energy =    56.510 eV | Occ = 0.000
Energy =    56.511 eV | Occ = 0.000
Energy =    56.661 eV | Occ = 0.000
Energy =    56.661 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    62.225 eV | Occ = 0.000
Energy =    63.195 eV | Occ = 0.002
Energy =    68.136 eV | Occ = 0.000
Energy =    68.136 eV | Occ = 0.000
Energy =    72.876 eV | Occ = 0.000
Energy =    74.199 eV | Occ = 0.000
Energy =    77.191 eV | Occ = 0.000
Energy =    77.191 eV | Occ = 0.000
Energy =    80.393 eV | Occ = 0.000
Energy =    80.393 eV | Occ = 0.000
Energy =    87.407 eV | Occ = 0.000
Energy =    89.876 eV | Occ = 0.000
Energy =    92.510 eV | Occ = 0.001
Energy =    92.511 eV | Occ = 0.000
Energy =    96.814 eV | Occ = 0.001
Energy =    96.814 eV | Occ = 0.000
Energy =   117.382 eV | Occ = 0.003
Energy =   124.286 eV | Occ = 0.004
=========================
E-field set to 50.51236998538764 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:45 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 3.89E-03 | RMSDP: 1.60E-03
SCF energy:  -79.49250445028147
Energy difference is: 1.255E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 1.65E-03 | RMSDP: 4.11E-04
SCF energy:  -79.49226905695576
Energy difference is: 2.354E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.03
MaxDP: 1.24E-03 | RMSDP: 2.83E-04
SCF energy:  -79.49213990703417
Energy difference is: 1.291E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.01E-03 | RMSDP: 2.26E-04
SCF energy:  -79.49205851973727
Energy difference is: 8.139E-05

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 109.79802587-7.40248565e-11j -213.19796   +1.55108250e-10j
  125.94311153-9.98617270e-11j  -21.5431774 +1.87783331e-11j]
Total number of electrons (NEGF): 18.02
MaxDP: 8.64E-04 | RMSDP: 1.94E-04
SCF energy:  -79.49162203382521
Energy difference is: 4.365E-04
##########################################
Convergence achieved after 4 iterations!
--- 331.66858434677124 seconds ---

SCF Loop exited at Wed Jan 22 22:55:49 2025
Predicted HOMO: -9.46 eV , Predicted LUMO 2.88 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.645 eV | Occ = 1.000
Energy =  -276.640 eV | Occ = 1.000
Energy =   -20.589 eV | Occ = 1.000
Energy =   -16.856 eV | Occ = 0.999
Energy =   -11.986 eV | Occ = 0.999
Energy =   -11.986 eV | Occ = 0.999
Energy =    -9.673 eV | Occ = 0.978
Energy =    -9.450 eV | Occ = 0.957
Energy =    -9.450 eV | Occ = 0.957
Energy =     2.883 eV | Occ = 0.008
Energy =     4.488 eV | Occ = 0.014
Energy =     4.760 eV | Occ = 0.002
Energy =     4.760 eV | Occ = 0.002
Energy =     5.187 eV | Occ = 0.004
Energy =     5.187 eV | Occ = 0.004
Energy =     6.334 eV | Occ = 0.006
Energy =    13.764 eV | Occ = 0.002
Energy =    14.601 eV | Occ = 0.001
Energy =    14.601 eV | Occ = 0.001
Energy =    16.380 eV | Occ = 0.004
Energy =    16.380 eV | Occ = 0.004
Energy =    17.948 eV | Occ = 0.005
Energy =    23.890 eV | Occ = 0.002
Energy =    23.890 eV | Occ = 0.002
Energy =    24.315 eV | Occ = 0.001
Energy =    24.765 eV | Occ = 0.001
Energy =    24.765 eV | Occ = 0.001
Energy =    26.644 eV | Occ = 0.006
Energy =    29.183 eV | Occ = 0.011
Energy =    35.880 eV | Occ = 0.000
Energy =    35.880 eV | Occ = 0.000
Energy =    39.249 eV | Occ = 0.026
Energy =    45.897 eV | Occ = 0.000
Energy =    45.897 eV | Occ = 0.000
Energy =    50.854 eV | Occ = 0.000
Energy =    55.897 eV | Occ = 0.000
Energy =    55.919 eV | Occ = 0.000
Energy =    56.888 eV | Occ = 0.000
Energy =    56.888 eV | Occ = 0.000
Energy =    57.035 eV | Occ = 0.000
Energy =    57.035 eV | Occ = 0.000
Energy =    62.596 eV | Occ = 0.000
Energy =    62.597 eV | Occ = 0.000
Energy =    63.630 eV | Occ = 0.002
Energy =    68.510 eV | Occ = 0.000
Energy =    68.510 eV | Occ = 0.000
Energy =    73.247 eV | Occ = 0.000
Energy =    74.574 eV | Occ = 0.000
Energy =    77.566 eV | Occ = 0.000
Energy =    77.566 eV | Occ = 0.000
Energy =    80.767 eV | Occ = 0.000
Energy =    80.767 eV | Occ = 0.000
Energy =    87.784 eV | Occ = 0.000
Energy =    90.251 eV | Occ = 0.000
Energy =    92.888 eV | Occ = 0.001
Energy =    92.889 eV | Occ = 0.000
Energy =    97.192 eV | Occ = 0.001
Energy =    97.192 eV | Occ = 0.000
Energy =   117.760 eV | Occ = 0.003
Energy =   124.689 eV | Occ = 0.004
=========================
Energy: -9.360106684281988 eV, Transmission= 0.15082255135514616
Energy: -9.370106684281987 eV, Transmission= 0.15061422530161037
Energy: -9.380106684281987 eV, Transmission= 0.15040627707458593
Energy: -9.390106684281987 eV, Transmission= 0.15019870568779436
Energy: -9.400106684281987 eV, Transmission= 0.14999151014523462
Energy: -9.410106684281986 eV, Transmission= 0.14978468944039053
Energy: -9.420106684281986 eV, Transmission= 0.1495782425554189
Energy: -9.430106684281986 eV, Transmission= 0.1493721684602071
Energy: -9.440106684281986 eV, Transmission= 0.1491664661114318
Energy: -9.450106684281986 eV, Transmission= 0.14896113445144843
Energy: -9.460106684281985 eV, Transmission= 0.14875617240712388
Energy: -9.470106684281985 eV, Transmission= 0.14855157888858928
Energy: -9.480106684281985 eV, Transmission= 0.14834735278784233
Energy: -9.490106684281985 eV, Transmission= 0.14814349297719984
Energy: -9.500106684281985 eV, Transmission= 0.14793999830768673
Energy: -9.510106684281984 eV, Transmission= 0.14773686760716767
Energy: -9.520106684281984 eV, Transmission= 0.14753409967839412
Energy: -9.530106684281984 eV, Transmission= 0.14733169329678644
Energy: -9.540106684281984 eV, Transmission= 0.1471296472080296
Energy: -9.550106684281984 eV, Transmission= 0.14692796012543638
Energy: -9.560106684281983 eV, Transmission= 0.14672663072701383
Energy: -9.570106684281983 eV, Transmission= 0.14652565765221115
Energy: -9.580106684281983 eV, Transmission= 0.14632503949837147
Energy: -9.590106684281983 eV, Transmission= 0.14612477481675806
Energy: -9.600106684281982 eV, Transmission= 0.1459248621081571
Energy: -9.610106684281982 eV, Transmission= 0.14572529981800625
Energy: -9.620106684281982 eV, Transmission= 0.1455260863309076
Energy: -9.630106684281982 eV, Transmission= 0.1453272199645779
Energy: -9.640106684281982 eV, Transmission= 0.1451286989630849
Energy: -9.650106684281981 eV, Transmission= 0.1449305214891705
Energy: -9.660106684281981 eV, Transmission= 0.1447326856157626
Energy: -9.670106684281981 eV, Transmission= 0.14453518931636164
Energy: -9.68010668428198 eV, Transmission= 0.14433803045419646
Energy: -9.69010668428198 eV, Transmission= 0.14414120677000078
Energy: -9.70010668428198 eV, Transmission= 0.14394471586817437
Energy: -9.71010668428198 eV, Transmission= 0.14374855520105623
Energy: -9.72010668428198 eV, Transmission= 0.14355272205103342
Energy: -9.73010668428198 eV, Transmission= 0.14335721351016684
Energy: -9.74010668428198 eV, Transmission= 0.14316202645681492
Energy: -9.75010668428198 eV, Transmission= 0.14296715752891206
Energy: -9.360106684281988 eV, Transmission= 0.1505872761244454
Energy: -9.370106684281987 eV, Transmission= 0.15037937578917407
Energy: -9.380106684281987 eV, Transmission= 0.15017185210487474
Energy: -9.390106684281987 eV, Transmission= 0.14996470407101226
Energy: -9.400106684281987 eV, Transmission= 0.14975793067620208
Energy: -9.410106684281986 eV, Transmission= 0.14955153089738105
Energy: -9.420106684281986 eV, Transmission= 0.1493455036987938
Energy: -9.430106684281986 eV, Transmission= 0.14913984803105707
Energy: -9.440106684281986 eV, Transmission= 0.148934562830008
Energy: -9.450106684281986 eV, Transmission= 0.14872964701544755
Energy: -9.460106684281985 eV, Transmission= 0.14852509948992043
Energy: -9.470106684281985 eV, Transmission= 0.1483209191371908
Energy: -9.480106684281985 eV, Transmission= 0.14811710482070875
Energy: -9.490106684281985 eV, Transmission= 0.147913655381856
Energy: -9.500106684281985 eV, Transmission= 0.14771056963809592
Energy: -9.510106684281984 eV, Transmission= 0.14750784638085865
Energy: -9.520106684281984 eV, Transmission= 0.14730548437330093
Energy: -9.530106684281984 eV, Transmission= 0.1471034823477579
Energy: -9.540106684281984 eV, Transmission= 0.14690183900301165
Energy: -9.550106684281984 eV, Transmission= 0.14670055300123888
Energy: -9.560106684281983 eV, Transmission= 0.14649962296462513
Energy: -9.570106684281983 eV, Transmission= 0.14629904747165068
Energy: -9.580106684281983 eV, Transmission= 0.14609882505293467
Energy: -9.590106684281983 eV, Transmission= 0.14589895418665566
Energy: -9.600106684281982 eV, Transmission= 0.1456994332934365
Energy: -9.610106684281982 eV, Transmission= 0.14550026073062933
Energy: -9.620106684281982 eV, Transmission= 0.14530143478598204
Energy: -9.630106684281982 eV, Transmission= 0.14510295367047016
Energy: -9.640106684281982 eV, Transmission= 0.14490481551036677
Energy: -9.650106684281981 eV, Transmission= 0.14470701833822622
Energy: -9.660106684281981 eV, Transmission= 0.14450956008281338
Energy: -9.670106684281981 eV, Transmission= 0.14431243855771142
Energy: -9.68010668428198 eV, Transmission= 0.14411565144843613
Energy: -9.69010668428198 eV, Transmission= 0.14391919629782818
Energy: -9.70010668428198 eV, Transmission= 0.14372307048949176
Energy: -9.71010668428198 eV, Transmission= 0.14352727122885728
Energy: -9.72010668428198 eV, Transmission= 0.14333179552165842
Energy: -9.73010668428198 eV, Transmission= 0.1431366401491789
Energy: -9.74010668428198 eV, Transmission= 0.14294180163989495
Energy: -9.75010668428198 eV, Transmission= 0.14274727623679268
CALCULATED CURRENT Energy independent -  -4.4373913831590235e-06 A, Energy dependent - -4.430522240908899e-06 A
SETTING VOLTAGE: -0.30000000000000004 V
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:49 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 3.06E-03 | RMSDP: 1.03E-03
SCF energy:  -79.47563002590203
Energy difference is: -8.349E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.32E-03 | RMSDP: 8.56E-04
SCF energy:  -79.47622494161249
Energy difference is: -5.949E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.18E-03 | RMSDP: 7.60E-04
SCF energy:  -79.47655301681796
Energy difference is: -3.281E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 5.58E-03 | RMSDP: 7.52E-04
SCF energy:  -79.47667228313517
Energy difference is: -1.193E-04

Iteration 4:
Applying Pulay Coeff:  [  91.87728351+2.27450833e-09j -142.62214901-3.91811217e-09j
   63.14228286+2.19974744e-09j  -11.39741735-5.56143594e-10j]
Total number of electrons (NEGF): 17.98
MaxDP: 5.64E-03 | RMSDP: 7.57E-04
SCF energy:  -79.47731626512594
Energy difference is: -6.440E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.98
MaxDP: 4.58E-04 | RMSDP: 1.19E-04
SCF energy:  -79.47739944208301
Energy difference is: -8.318E-05
##########################################
Convergence achieved after 5 iterations!
--- 369.0072247982025 seconds ---

SCF Loop exited at Wed Jan 22 22:55:54 2025
Predicted HOMO: -9.75 eV , Predicted LUMO 2.62 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.988 eV | Occ = 1.000
Energy =  -276.958 eV | Occ = 1.000
Energy =   -20.914 eV | Occ = 1.000
Energy =   -17.181 eV | Occ = 0.999
Energy =   -12.304 eV | Occ = 0.999
Energy =   -12.304 eV | Occ = 0.999
Energy =    -9.999 eV | Occ = 0.982
Energy =    -9.752 eV | Occ = 0.949
Energy =    -9.752 eV | Occ = 0.949
Energy =     2.633 eV | Occ = 0.008
Energy =     4.341 eV | Occ = 0.014
Energy =     4.490 eV | Occ = 0.002
Energy =     4.490 eV | Occ = 0.002
Energy =     4.921 eV | Occ = 0.004
Energy =     4.921 eV | Occ = 0.004
Energy =     6.031 eV | Occ = 0.006
Energy =    13.477 eV | Occ = 0.002
Energy =    14.297 eV | Occ = 0.001
Energy =    14.297 eV | Occ = 0.001
Energy =    16.085 eV | Occ = 0.004
Energy =    16.085 eV | Occ = 0.004
Energy =    17.671 eV | Occ = 0.005
Energy =    23.592 eV | Occ = 0.002
Energy =    23.592 eV | Occ = 0.002
Energy =    24.015 eV | Occ = 0.001
Energy =    24.457 eV | Occ = 0.001
Energy =    24.457 eV | Occ = 0.001
Energy =    26.482 eV | Occ = 0.005
Energy =    28.862 eV | Occ = 0.011
Energy =    35.550 eV | Occ = 0.000
Energy =    35.551 eV | Occ = 0.000
Energy =    38.773 eV | Occ = 0.027
Energy =    45.570 eV | Occ = 0.000
Energy =    45.570 eV | Occ = 0.000
Energy =    50.531 eV | Occ = 0.000
Energy =    55.560 eV | Occ = 0.000
Energy =    55.605 eV | Occ = 0.000
Energy =    56.560 eV | Occ = 0.000
Energy =    56.561 eV | Occ = 0.000
Energy =    56.711 eV | Occ = 0.000
Energy =    56.711 eV | Occ = 0.000
Energy =    62.274 eV | Occ = 0.000
Energy =    62.274 eV | Occ = 0.000
Energy =    63.243 eV | Occ = 0.002
Energy =    68.186 eV | Occ = 0.000
Energy =    68.186 eV | Occ = 0.000
Energy =    72.925 eV | Occ = 0.000
Energy =    74.249 eV | Occ = 0.000
Energy =    77.241 eV | Occ = 0.000
Energy =    77.241 eV | Occ = 0.000
Energy =    80.443 eV | Occ = 0.000
Energy =    80.443 eV | Occ = 0.000
Energy =    87.457 eV | Occ = 0.000
Energy =    89.926 eV | Occ = 0.000
Energy =    92.561 eV | Occ = 0.001
Energy =    92.561 eV | Occ = 0.000
Energy =    96.864 eV | Occ = 0.001
Energy =    96.864 eV | Occ = 0.000
Energy =   117.433 eV | Occ = 0.003
Energy =   124.336 eV | Occ = 0.004
=========================
E-field set to 37.88427748904074 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:54 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 3.92E-03 | RMSDP: 1.57E-03
SCF energy:  -79.49042059111157
Energy difference is: 1.201E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.90E-03 | RMSDP: 4.62E-04
SCF energy:  -79.49019446260802
Energy difference is: 2.261E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.50E-03 | RMSDP: 3.43E-04
SCF energy:  -79.4900734848391
Energy difference is: 1.210E-04

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.28E-03 | RMSDP: 2.89E-04
SCF energy:  -79.49000072797614
Energy difference is: 7.276E-05

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [  67.14883084-7.97205448e-12j -101.6749186 +1.75928210e-11j
   35.36883911-1.20869661e-11j    0.15724865+2.46619960e-12j]
Total number of electrons (NEGF): 18.02
MaxDP: 1.14E-03 | RMSDP: 2.60E-04
SCF energy:  -79.48951667206555
Energy difference is: 4.841E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.02
MaxDP: 1.03E-04 | RMSDP: 4.29E-05
SCF energy:  -79.48955236897034
Energy difference is: -3.570E-05
##########################################
Convergence achieved after 5 iterations!
--- 341.755663394928 seconds ---

SCF Loop exited at Wed Jan 22 22:55:59 2025
Predicted HOMO: -9.50 eV , Predicted LUMO 2.84 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.691 eV | Occ = 1.000
Energy =  -276.686 eV | Occ = 1.000
Energy =   -20.643 eV | Occ = 1.000
Energy =   -16.912 eV | Occ = 0.999
Energy =   -12.041 eV | Occ = 0.999
Energy =   -12.041 eV | Occ = 0.999
Energy =    -9.726 eV | Occ = 0.978
Energy =    -9.503 eV | Occ = 0.958
Energy =    -9.503 eV | Occ = 0.958
Energy =     2.836 eV | Occ = 0.008
Energy =     4.442 eV | Occ = 0.014
Energy =     4.712 eV | Occ = 0.002
Energy =     4.712 eV | Occ = 0.002
Energy =     5.138 eV | Occ = 0.004
Energy =     5.138 eV | Occ = 0.004
Energy =     6.282 eV | Occ = 0.006
Energy =    13.714 eV | Occ = 0.002
Energy =    14.547 eV | Occ = 0.001
Energy =    14.547 eV | Occ = 0.001
Energy =    16.329 eV | Occ = 0.004
Energy =    16.329 eV | Occ = 0.004
Energy =    17.898 eV | Occ = 0.005
Energy =    23.839 eV | Occ = 0.002
Energy =    23.839 eV | Occ = 0.002
Energy =    24.259 eV | Occ = 0.001
Energy =    24.711 eV | Occ = 0.001
Energy =    24.711 eV | Occ = 0.001
Energy =    26.591 eV | Occ = 0.006
Energy =    29.132 eV | Occ = 0.011
Energy =    35.824 eV | Occ = 0.000
Energy =    35.824 eV | Occ = 0.000
Energy =    39.195 eV | Occ = 0.026
Energy =    45.840 eV | Occ = 0.000
Energy =    45.840 eV | Occ = 0.000
Energy =    50.799 eV | Occ = 0.000
Energy =    55.838 eV | Occ = 0.000
Energy =    55.860 eV | Occ = 0.000
Energy =    56.831 eV | Occ = 0.000
Energy =    56.831 eV | Occ = 0.000
Energy =    56.978 eV | Occ = 0.000
Energy =    56.979 eV | Occ = 0.000
Energy =    62.539 eV | Occ = 0.000
Energy =    62.539 eV | Occ = 0.000
Energy =    63.575 eV | Occ = 0.002
Energy =    68.453 eV | Occ = 0.000
Energy =    68.453 eV | Occ = 0.000
Energy =    73.190 eV | Occ = 0.000
Energy =    74.517 eV | Occ = 0.000
Energy =    77.509 eV | Occ = 0.000
Energy =    77.509 eV | Occ = 0.000
Energy =    80.711 eV | Occ = 0.000
Energy =    80.711 eV | Occ = 0.000
Energy =    87.726 eV | Occ = 0.000
Energy =    90.194 eV | Occ = 0.000
Energy =    92.832 eV | Occ = 0.001
Energy =    92.832 eV | Occ = 0.000
Energy =    97.135 eV | Occ = 0.001
Energy =    97.136 eV | Occ = 0.000
Energy =   117.708 eV | Occ = 0.003
Energy =   124.637 eV | Occ = 0.004
=========================
Energy: -9.410106684281986 eV, Transmission= 0.14975314784228277
Energy: -9.420106684281986 eV, Transmission= 0.14954675777801119
Energy: -9.430106684281986 eV, Transmission= 0.14934074033474704
Energy: -9.440106684281986 eV, Transmission= 0.14913509446646095
Energy: -9.450106684281986 eV, Transmission= 0.1489298191125774
Energy: -9.460106684281985 eV, Transmission= 0.1487249131968013
Energy: -9.470106684281985 eV, Transmission= 0.1485203756258614
Energy: -9.480106684281985 eV, Transmission= 0.1483162052880322
Energy: -9.490106684281985 eV, Transmission= 0.14811240105162765
Energy: -9.500106684281985 eV, Transmission= 0.1479089617633199
Energy: -9.510106684281984 eV, Transmission= 0.14770588624625425
Energy: -9.520106684281984 eV, Transmission= 0.14750317329805665
Energy: -9.530106684281984 eV, Transmission= 0.14730082168857747
Energy: -9.540106684281984 eV, Transmission= 0.14709883015742256
Energy: -9.550106684281984 eV, Transmission= 0.1468971974113073
Energy: -9.560106684281983 eV, Transmission= 0.14669592212101992
Energy: -9.570106684281983 eV, Transmission= 0.14649500291814113
Energy: -9.580106684281983 eV, Transmission= 0.14629443839140444
Energy: -9.590106684281983 eV, Transmission= 0.14609422708266148
Energy: -9.600106684281982 eV, Transmission= 0.14589436748236476
Energy: -9.610106684281982 eV, Transmission= 0.14569485802461316
Energy: -9.620106684281982 eV, Transmission= 0.14549569708155066
Energy: -9.630106684281982 eV, Transmission= 0.14529688295720014
Energy: -9.640106684281982 eV, Transmission= 0.14509841388047326
Energy: -9.650106684281981 eV, Transmission= 0.14490028799744534
Energy: -9.660106684281981 eV, Transmission= 0.14470250336256943
Energy: -9.670106684281981 eV, Transmission= 0.14450505792887083
Energy: -9.68010668428198 eV, Transmission= 0.1443079495368605
Energy: -9.69010668428198 eV, Transmission= 0.1441111759020139
Energy: -9.70010668428198 eV, Transmission= 0.1439147346005526
Energy: -9.71010668428198 eV, Transmission= 0.1437186230533804
Energy: -9.410106684281986 eV, Transmission= 0.1495826619270535
Energy: -9.420106684281986 eV, Transmission= 0.14937657869229704
Energy: -9.430106684281986 eV, Transmission= 0.14917086715612055
Energy: -9.440106684281986 eV, Transmission= 0.1489655262570864
Energy: -9.450106684281986 eV, Transmission= 0.14876055491801649
Energy: -9.460106684281985 eV, Transmission= 0.14855595204464983
Energy: -9.470106684281985 eV, Transmission= 0.14835171652426118
Energy: -9.480106684281985 eV, Transmission= 0.14814784722406918
Energy: -9.490106684281985 eV, Transmission= 0.14794434298956818
Energy: -9.500106684281985 eV, Transmission= 0.14774120264266108
Energy: -9.510106684281984 eV, Transmission= 0.14753842497961792
Energy: -9.520106684281984 eV, Transmission= 0.1473360087688444
Energy: -9.530106684281984 eV, Transmission= 0.14713395274840155
Energy: -9.540106684281984 eV, Transmission= 0.1469322556232989
Energy: -9.550106684281984 eV, Transmission= 0.1467309160625141
Energy: -9.560106684281983 eV, Transmission= 0.14652993269564765
Energy: -9.570106684281983 eV, Transmission= 0.1463293041092947
Energy: -9.580106684281983 eV, Transmission= 0.14612902884295748
Energy: -9.590106684281983 eV, Transmission= 0.1459291053845562
Energy: -9.600106684281982 eV, Transmission= 0.1457295321653861
Energy: -9.610106684281982 eV, Transmission= 0.14553030755455792
Energy: -9.620106684281982 eV, Transmission= 0.14533142985273245
Energy: -9.630106684281982 eV, Transmission= 0.1451328972851606
Energy: -9.640106684281982 eV, Transmission= 0.14493470799383995
Energy: -9.650106684281981 eV, Transmission= 0.14473686002876054
Energy: -9.660106684281981 eV, Transmission= 0.14453935133797377
Energy: -9.670106684281981 eV, Transmission= 0.14434217975650027
Energy: -9.68010668428198 eV, Transmission= 0.14414534299367895
Energy: -9.69010668428198 eV, Transmission= 0.14394883861893137
Energy: -9.70010668428198 eV, Transmission= 0.14375266404551926
Energy: -9.71010668428198 eV, Transmission= 0.1435568165121011
CALCULATED CURRENT Energy independent -  -3.410110645437839e-06 A, Energy dependent - -3.4062512011264965e-06 A
SETTING VOLTAGE: -0.20000000000000007 V
E-field set to 25.256184992693836 au
Entering NEGF-SCF loop at: Wed Jan 22 22:55:59 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 2.49E-03 | RMSDP: 9.20E-04
SCF energy:  -79.47814091526962
Energy difference is: -7.415E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.57E-03 | RMSDP: 7.56E-04
SCF energy:  -79.47868137575779
Energy difference is: -5.405E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.35E-03 | RMSDP: 6.66E-04
SCF energy:  -79.47901230855551
Energy difference is: -3.309E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.77E-03 | RMSDP: 6.49E-04
SCF energy:  -79.47917182602185
Energy difference is: -1.595E-04

Iteration 4:
Applying Pulay Coeff:  [ 119.43579959+2.83674560e-09j -214.89486736-5.53458208e-09j
  121.45291307+3.60465210e-09j  -24.9938453 -9.06815623e-10j]
Total number of electrons (NEGF): 17.99
MaxDP: 4.91E-03 | RMSDP: 6.56E-04
SCF energy:  -79.4796534814152
Energy difference is: -4.817E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 7.45E-04 | RMSDP: 2.04E-04
SCF energy:  -79.47981313642116
Energy difference is: -1.597E-04
##########################################
Convergence achieved after 5 iterations!
--- 378.703843832016 seconds ---

SCF Loop exited at Wed Jan 22 22:56:04 2025
Predicted HOMO: -9.71 eV , Predicted LUMO 2.66 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.932 eV | Occ = 1.000
Energy =  -276.923 eV | Occ = 1.000
Energy =   -20.869 eV | Occ = 1.000
Energy =   -17.135 eV | Occ = 0.999
Energy =   -12.260 eV | Occ = 0.999
Energy =   -12.260 eV | Occ = 0.999
Energy =    -9.953 eV | Occ = 0.981
Energy =    -9.710 eV | Occ = 0.954
Energy =    -9.710 eV | Occ = 0.954
Energy =     2.670 eV | Occ = 0.008
Energy =     4.377 eV | Occ = 0.014
Energy =     4.528 eV | Occ = 0.002
Energy =     4.528 eV | Occ = 0.002
Energy =     4.959 eV | Occ = 0.004
Energy =     4.959 eV | Occ = 0.004
Energy =     6.073 eV | Occ = 0.006
Energy =    13.517 eV | Occ = 0.002
Energy =    14.340 eV | Occ = 0.001
Energy =    14.340 eV | Occ = 0.001
Energy =    16.126 eV | Occ = 0.004
Energy =    16.126 eV | Occ = 0.004
Energy =    17.712 eV | Occ = 0.005
Energy =    23.634 eV | Occ = 0.002
Energy =    23.634 eV | Occ = 0.002
Energy =    24.060 eV | Occ = 0.001
Energy =    24.500 eV | Occ = 0.001
Energy =    24.500 eV | Occ = 0.001
Energy =    26.524 eV | Occ = 0.005
Energy =    28.903 eV | Occ = 0.011
Energy =    35.596 eV | Occ = 0.000
Energy =    35.597 eV | Occ = 0.000
Energy =    38.815 eV | Occ = 0.027
Energy =    45.616 eV | Occ = 0.000
Energy =    45.616 eV | Occ = 0.000
Energy =    50.576 eV | Occ = 0.000
Energy =    55.612 eV | Occ = 0.000
Energy =    55.646 eV | Occ = 0.000
Energy =    56.607 eV | Occ = 0.000
Energy =    56.607 eV | Occ = 0.000
Energy =    56.756 eV | Occ = 0.000
Energy =    56.756 eV | Occ = 0.000
Energy =    62.319 eV | Occ = 0.000
Energy =    62.319 eV | Occ = 0.000
Energy =    63.288 eV | Occ = 0.002
Energy =    68.231 eV | Occ = 0.000
Energy =    68.231 eV | Occ = 0.000
Energy =    72.971 eV | Occ = 0.000
Energy =    74.294 eV | Occ = 0.000
Energy =    77.287 eV | Occ = 0.000
Energy =    77.287 eV | Occ = 0.000
Energy =    80.488 eV | Occ = 0.000
Energy =    80.488 eV | Occ = 0.000
Energy =    87.503 eV | Occ = 0.000
Energy =    89.972 eV | Occ = 0.000
Energy =    92.607 eV | Occ = 0.001
Energy =    92.607 eV | Occ = 0.000
Energy =    96.910 eV | Occ = 0.001
Energy =    96.911 eV | Occ = 0.000
Energy =   117.477 eV | Occ = 0.003
Energy =   124.381 eV | Occ = 0.004
=========================
E-field set to 25.256184992693836 au
Entering NEGF-SCF loop at: Wed Jan 22 22:56:04 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 4.31E-03 | RMSDP: 1.76E-03
SCF energy:  -79.48817729810649
Energy difference is: 1.375E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.65E-03 | RMSDP: 3.96E-04
SCF energy:  -79.4880162260814
Energy difference is: 1.611E-04

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.36E-03 | RMSDP: 3.15E-04
SCF energy:  -79.48792957615453
Energy difference is: 8.665E-05

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.19E-03 | RMSDP: 2.77E-04
SCF energy:  -79.48787866321017
Energy difference is: 5.091E-05

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 107.39416578-2.59656743e-11j -190.07120011+5.52377534e-11j
   97.27776561-3.65387041e-11j  -13.60073128+7.26662496e-12j]
Total number of electrons (NEGF): 18.01
MaxDP: 1.09E-03 | RMSDP: 2.56E-04
SCF energy:  -79.48752306598044
Energy difference is: 3.556E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 8.39E-05 | RMSDP: 3.31E-05
SCF energy:  -79.4875287922719
Energy difference is: -5.726E-06
##########################################
Convergence achieved after 5 iterations!
--- 351.3554964065552 seconds ---

SCF Loop exited at Wed Jan 22 22:56:09 2025
Predicted HOMO: -9.55 eV , Predicted LUMO 2.80 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.738 eV | Occ = 1.000
Energy =  -276.732 eV | Occ = 1.000
Energy =   -20.691 eV | Occ = 1.000
Energy =   -16.959 eV | Occ = 0.999
Energy =   -12.087 eV | Occ = 0.999
Energy =   -12.087 eV | Occ = 0.999
Energy =    -9.772 eV | Occ = 0.978
Energy =    -9.547 eV | Occ = 0.956
Energy =    -9.547 eV | Occ = 0.956
Energy =     2.798 eV | Occ = 0.008
Energy =     4.404 eV | Occ = 0.014
Energy =     4.672 eV | Occ = 0.002
Energy =     4.672 eV | Occ = 0.002
Energy =     5.099 eV | Occ = 0.004
Energy =     5.099 eV | Occ = 0.004
Energy =     6.239 eV | Occ = 0.006
Energy =    13.672 eV | Occ = 0.002
Energy =    14.503 eV | Occ = 0.001
Energy =    14.503 eV | Occ = 0.001
Energy =    16.286 eV | Occ = 0.004
Energy =    16.286 eV | Occ = 0.004
Energy =    17.855 eV | Occ = 0.005
Energy =    23.796 eV | Occ = 0.002
Energy =    23.796 eV | Occ = 0.002
Energy =    24.214 eV | Occ = 0.001
Energy =    24.667 eV | Occ = 0.001
Energy =    24.667 eV | Occ = 0.001
Energy =    26.548 eV | Occ = 0.006
Energy =    29.090 eV | Occ = 0.011
Energy =    35.776 eV | Occ = 0.000
Energy =    35.776 eV | Occ = 0.000
Energy =    39.151 eV | Occ = 0.026
Energy =    45.793 eV | Occ = 0.000
Energy =    45.793 eV | Occ = 0.000
Energy =    50.753 eV | Occ = 0.000
Energy =    55.792 eV | Occ = 0.000
Energy =    55.814 eV | Occ = 0.000
Energy =    56.784 eV | Occ = 0.000
Energy =    56.785 eV | Occ = 0.000
Energy =    56.931 eV | Occ = 0.000
Energy =    56.932 eV | Occ = 0.000
Energy =    62.492 eV | Occ = 0.000
Energy =    62.492 eV | Occ = 0.000
Energy =    63.529 eV | Occ = 0.002
Energy =    68.407 eV | Occ = 0.000
Energy =    68.407 eV | Occ = 0.000
Energy =    73.143 eV | Occ = 0.000
Energy =    74.470 eV | Occ = 0.000
Energy =    77.462 eV | Occ = 0.000
Energy =    77.462 eV | Occ = 0.000
Energy =    80.664 eV | Occ = 0.000
Energy =    80.664 eV | Occ = 0.000
Energy =    87.679 eV | Occ = 0.000
Energy =    90.147 eV | Occ = 0.000
Energy =    92.785 eV | Occ = 0.001
Energy =    92.785 eV | Occ = 0.000
Energy =    97.088 eV | Occ = 0.001
Energy =    97.089 eV | Occ = 0.000
Energy =   117.661 eV | Occ = 0.003
Energy =   124.590 eV | Occ = 0.004
=========================
Energy: -9.460106684281987 eV, Transmission= 0.14869593601048395
Energy: -9.470106684281987 eV, Transmission= 0.1484914504333207
Energy: -9.480106684281987 eV, Transmission= 0.1482873319219688
Energy: -9.490106684281987 eV, Transmission= 0.1480835793412906
Energy: -9.500106684281986 eV, Transmission= 0.1478801915341896
Energy: -9.510106684281986 eV, Transmission= 0.14767716731972858
Energy: -9.520106684281986 eV, Transmission= 0.14747450549109503
Energy: -9.530106684281986 eV, Transmission= 0.14727220481330766
Energy: -9.540106684281985 eV, Transmission= 0.14707026402072454
Energy: -9.550106684281985 eV, Transmission= 0.1468686818143265
Energy: -9.560106684281985 eV, Transmission= 0.14666745685864527
Energy: -9.570106684281985 eV, Transmission= 0.14646658777843968
Energy: -9.580106684281985 eV, Transmission= 0.14626607315496512
Energy: -9.590106684281984 eV, Transmission= 0.14606591152189252
Energy: -9.600106684281984 eV, Transmission= 0.14586610136070283
Energy: -9.610106684281984 eV, Transmission= 0.14566664109563593
Energy: -9.620106684281984 eV, Transmission= 0.14546752908801608
Energy: -9.630106684281984 eV, Transmission= 0.14526876362991548
Energy: -9.640106684281983 eV, Transmission= 0.1450703429371182
Energy: -9.650106684281983 eV, Transmission= 0.14487226514113333
Energy: -9.460106684281987 eV, Transmission= 0.14858626066360858
Energy: -9.470106684281987 eV, Transmission= 0.1483819709452543
Energy: -9.480106684281987 eV, Transmission= 0.14817804762763181
Energy: -9.490106684281987 eV, Transmission= 0.14797448956023665
Energy: -9.500106684281986 eV, Transmission= 0.1477712955693354
Energy: -9.510106684281986 eV, Transmission= 0.14756846445590044
Energy: -9.520106684281986 eV, Transmission= 0.1473659949934797
Energy: -9.530106684281986 eV, Transmission= 0.14716388592572635
Energy: -9.540106684281985 eV, Transmission= 0.1469621359637257
Energy: -9.550106684281985 eV, Transmission= 0.1467607437830889
Energy: -9.560106684281985 eV, Transmission= 0.14655970802065812
Energy: -9.570106684281985 eV, Transmission= 0.14635902727095265
Energy: -9.580106684281985 eV, Transmission= 0.14615870008212783
Energy: -9.590106684281984 eV, Transmission= 0.14595872495160503
Energy: -9.600106684281984 eV, Transmission= 0.14575910032109834
Energy: -9.610106684281984 eV, Transmission= 0.14555982457116112
Energy: -9.620106684281984 eV, Transmission= 0.1453608960150629
Energy: -9.630106684281984 eV, Transmission= 0.14516231289194
Energy: -9.640106684281983 eV, Transmission= 0.14496407335911524
Energy: -9.650106684281983 eV, Transmission= 0.1447661754835378
CALCULATED CURRENT Energy independent -  -2.160680796658612e-06 A, Energy dependent - -2.1590930220228747e-06 A
SETTING VOLTAGE: -0.10000000000000009 V
E-field set to 12.628092496346923 au
Entering NEGF-SCF loop at: Wed Jan 22 22:56:09 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 2.60E-03 | RMSDP: 8.12E-04
SCF energy:  -79.48043125370525
Energy difference is: -6.181E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 3.53E-03 | RMSDP: 6.94E-04
SCF energy:  -79.480888487024
Energy difference is: -4.572E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.18E-03 | RMSDP: 6.40E-04
SCF energy:  -79.4811927835293
Energy difference is: -3.043E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 17.99
MaxDP: 4.56E-03 | RMSDP: 6.31E-04
SCF energy:  -79.48137270637068
Energy difference is: -1.799E-04

Iteration 4:
Applying Pulay Coeff:  [ 188.14431428+7.90982059e-09j -381.72344651-1.71780299e-08j
  251.78597029+1.25048099e-08j  -57.20683806-3.23660058e-09j]
Total number of electrons (NEGF): 18.00
MaxDP: 4.74E-03 | RMSDP: 6.38E-04
SCF energy:  -79.48199329889245
Energy difference is: -6.206E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 4.81E-04 | RMSDP: 1.33E-04
SCF energy:  -79.48208612462464
Energy difference is: -9.283E-05
##########################################
Convergence achieved after 5 iterations!
--- 388.3537735939026 seconds ---

SCF Loop exited at Wed Jan 22 22:56:14 2025
Predicted HOMO: -9.67 eV , Predicted LUMO 2.69 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.886 eV | Occ = 1.000
Energy =  -276.872 eV | Occ = 1.000
Energy =   -20.823 eV | Occ = 1.000
Energy =   -17.088 eV | Occ = 0.999
Energy =   -12.214 eV | Occ = 0.999
Energy =   -12.214 eV | Occ = 0.999
Energy =    -9.905 eV | Occ = 0.980
Energy =    -9.667 eV | Occ = 0.954
Energy =    -9.667 eV | Occ = 0.954
Energy =     2.708 eV | Occ = 0.008
Energy =     4.414 eV | Occ = 0.014
Energy =     4.567 eV | Occ = 0.002
Energy =     4.567 eV | Occ = 0.002
Energy =     4.998 eV | Occ = 0.004
Energy =     4.998 eV | Occ = 0.004
Energy =     6.116 eV | Occ = 0.006
Energy =    13.558 eV | Occ = 0.002
Energy =    14.384 eV | Occ = 0.001
Energy =    14.384 eV | Occ = 0.001
Energy =    16.169 eV | Occ = 0.004
Energy =    16.169 eV | Occ = 0.004
Energy =    17.754 eV | Occ = 0.005
Energy =    23.676 eV | Occ = 0.002
Energy =    23.676 eV | Occ = 0.002
Energy =    24.106 eV | Occ = 0.001
Energy =    24.544 eV | Occ = 0.001
Energy =    24.544 eV | Occ = 0.001
Energy =    26.568 eV | Occ = 0.005
Energy =    28.944 eV | Occ = 0.011
Energy =    35.644 eV | Occ = 0.000
Energy =    35.644 eV | Occ = 0.000
Energy =    38.859 eV | Occ = 0.027
Energy =    45.663 eV | Occ = 0.000
Energy =    45.663 eV | Occ = 0.000
Energy =    50.622 eV | Occ = 0.000
Energy =    55.662 eV | Occ = 0.000
Energy =    55.690 eV | Occ = 0.000
Energy =    56.654 eV | Occ = 0.000
Energy =    56.655 eV | Occ = 0.000
Energy =    56.803 eV | Occ = 0.000
Energy =    56.803 eV | Occ = 0.000
Energy =    62.366 eV | Occ = 0.000
Energy =    62.366 eV | Occ = 0.000
Energy =    63.333 eV | Occ = 0.002
Energy =    68.278 eV | Occ = 0.000
Energy =    68.278 eV | Occ = 0.000
Energy =    73.017 eV | Occ = 0.000
Energy =    74.341 eV | Occ = 0.000
Energy =    77.334 eV | Occ = 0.000
Energy =    77.334 eV | Occ = 0.000
Energy =    80.535 eV | Occ = 0.000
Energy =    80.535 eV | Occ = 0.000
Energy =    87.551 eV | Occ = 0.000
Energy =    90.019 eV | Occ = 0.000
Energy =    92.654 eV | Occ = 0.001
Energy =    92.654 eV | Occ = 0.000
Energy =    96.958 eV | Occ = 0.001
Energy =    96.958 eV | Occ = 0.000
Energy =   117.524 eV | Occ = 0.003
Energy =   124.428 eV | Occ = 0.004
=========================
E-field set to 12.628092496346923 au
Entering NEGF-SCF loop at: Wed Jan 22 22:56:14 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 5.36E-03 | RMSDP: 2.08E-03
SCF energy:  -79.48582692827793
Energy difference is: 1.702E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 1.09E-03 | RMSDP: 2.67E-04
SCF energy:  -79.48576216252047
Energy difference is: 6.477E-05

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Calculating non-equilibrium density matrix:
Real integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.01
MaxDP: 9.74E-04 | RMSDP: 2.42E-04
SCF energy:  -79.48571877461822
Energy difference is: 4.339E-05
##########################################
Convergence achieved after 2 iterations!
--- 358.43715620040894 seconds ---

SCF Loop exited at Wed Jan 22 22:56:16 2025
Predicted HOMO: -9.59 eV , Predicted LUMO 2.76 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.799 eV | Occ = 1.000
Energy =  -276.794 eV | Occ = 1.000
Energy =   -20.742 eV | Occ = 1.000
Energy =   -17.007 eV | Occ = 0.999
Energy =   -12.135 eV | Occ = 0.999
Energy =   -12.135 eV | Occ = 0.999
Energy =    -9.823 eV | Occ = 0.978
Energy =    -9.592 eV | Occ = 0.953
Energy =    -9.592 eV | Occ = 0.953
Energy =     2.762 eV | Occ = 0.008
Energy =     4.368 eV | Occ = 0.014
Energy =     4.634 eV | Occ = 0.002
Energy =     4.634 eV | Occ = 0.002
Energy =     5.061 eV | Occ = 0.004
Energy =     5.061 eV | Occ = 0.004
Energy =     6.194 eV | Occ = 0.006
Energy =    13.629 eV | Occ = 0.002
Energy =    14.459 eV | Occ = 0.001
Energy =    14.459 eV | Occ = 0.001
Energy =    16.243 eV | Occ = 0.004
Energy =    16.243 eV | Occ = 0.004
Energy =    17.807 eV | Occ = 0.005
Energy =    23.752 eV | Occ = 0.002
Energy =    23.752 eV | Occ = 0.002
Energy =    24.169 eV | Occ = 0.001
Energy =    24.623 eV | Occ = 0.001
Energy =    24.623 eV | Occ = 0.001
Energy =    26.505 eV | Occ = 0.006
Energy =    29.047 eV | Occ = 0.011
Energy =    35.726 eV | Occ = 0.000
Energy =    35.726 eV | Occ = 0.000
Energy =    39.109 eV | Occ = 0.026
Energy =    45.745 eV | Occ = 0.000
Energy =    45.745 eV | Occ = 0.000
Energy =    50.702 eV | Occ = 0.000
Energy =    55.747 eV | Occ = 0.000
Energy =    55.769 eV | Occ = 0.000
Energy =    56.737 eV | Occ = 0.000
Energy =    56.737 eV | Occ = 0.000
Energy =    56.884 eV | Occ = 0.000
Energy =    56.884 eV | Occ = 0.000
Energy =    62.447 eV | Occ = 0.000
Energy =    62.447 eV | Occ = 0.000
Energy =    63.482 eV | Occ = 0.002
Energy =    68.359 eV | Occ = 0.000
Energy =    68.359 eV | Occ = 0.000
Energy =    73.098 eV | Occ = 0.000
Energy =    74.422 eV | Occ = 0.000
Energy =    77.415 eV | Occ = 0.000
Energy =    77.415 eV | Occ = 0.000
Energy =    80.616 eV | Occ = 0.000
Energy =    80.616 eV | Occ = 0.000
Energy =    87.632 eV | Occ = 0.000
Energy =    90.099 eV | Occ = 0.000
Energy =    92.736 eV | Occ = 0.001
Energy =    92.736 eV | Occ = 0.000
Energy =    97.039 eV | Occ = 0.001
Energy =    97.040 eV | Occ = 0.000
Energy =   117.608 eV | Occ = 0.003
Energy =   124.537 eV | Occ = 0.004
=========================
Energy: -9.510106684281986 eV, Transmission= 0.1476479350804715
Energy: -9.520106684281986 eV, Transmission= 0.1474453252223621
Energy: -9.530106684281986 eV, Transmission= 0.14724307632057942
Energy: -9.540106684281985 eV, Transmission= 0.14704118710385558
Energy: -9.550106684281985 eV, Transmission= 0.14683965626704196
Energy: -9.560106684281985 eV, Transmission= 0.14663848246798072
Energy: -9.570106684281985 eV, Transmission= 0.14643766432410554
Energy: -9.580106684281985 eV, Transmission= 0.14623720040868848
Energy: -9.590106684281984 eV, Transmission= 0.14603708924662334
Energy: -9.600106684281984 eV, Transmission= 0.14583732930977358
Energy: -9.610106684281984 eV, Transmission= 0.14563791901183168
Energy: -9.510106684281986 eV, Transmission= 0.14759688300770651
Energy: -9.520106684281986 eV, Transmission= 0.14739436385522017
Energy: -9.530106684281986 eV, Transmission= 0.1471922053185765
Energy: -9.540106684281985 eV, Transmission= 0.14699040611666345
Energy: -9.550106684281985 eV, Transmission= 0.14678896493359606
Energy: -9.560106684281985 eV, Transmission= 0.14658788041548865
Energy: -9.570106684281985 eV, Transmission= 0.1463871511669878
Energy: -9.580106684281985 eV, Transmission= 0.14618677574733593
Energy: -9.590106684281984 eV, Transmission= 0.1459867526660952
Energy: -9.600106684281984 eV, Transmission= 0.14578708037828667
Energy: -9.610106684281984 eV, Transmission= 0.14558775727909715
CALCULATED CURRENT Energy independent -  -1.136166671743233e-06 A, Energy dependent - -1.1357745942946077e-06 A
SETTING VOLTAGE: -1.1102230246251565e-16 V
E-field set to 1.4019999046540512e-14 au
Entering NEGF-SCF loop at: Wed Jan 22 22:56:16 2025
###################################

Iteration 0:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.42E-03 | RMSDP: 5.73E-04
SCF energy:  -79.48243234357233
Energy difference is: -3.462E-04

Iteration 1:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 2.92E-03 | RMSDP: 5.04E-04
SCF energy:  -79.48266653781839
Energy difference is: -2.342E-04

Iteration 2:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.22E-03 | RMSDP: 4.77E-04
SCF energy:  -79.48281489520632
Energy difference is: -1.484E-04

Iteration 3:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 3.38E-03 | RMSDP: 4.71E-04
SCF energy:  -79.482904424014
Energy difference is: -8.953E-05

Iteration 4:
Applying Pulay Coeff:  [ 153.65065985-4.34008969e-10j -290.84573536+1.30590683e-09j
  168.203023  -1.28276139e-09j  -30.00794748+4.10863528e-10j]
Total number of electrons (NEGF): 18.00
MaxDP: 3.44E-03 | RMSDP: 4.69E-04
SCF energy:  -79.48309737961083
Energy difference is: -1.930E-04

Iteration 5:
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 4.11E-04 | RMSDP: 1.10E-04
SCF energy:  -79.48317189279675
Energy difference is: -7.451E-05
##########################################
Convergence achieved after 5 iterations!
--- 395.337397813797 seconds ---

SCF Loop exited at Wed Jan 22 22:56:21 2025
Predicted HOMO: -9.65 eV , Predicted LUMO 2.71 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.861 eV | Occ = 1.000
Energy =  -276.840 eV | Occ = 1.000
Energy =   -20.798 eV | Occ = 1.000
Energy =   -17.064 eV | Occ = 0.999
Energy =   -12.191 eV | Occ = 0.999
Energy =   -12.191 eV | Occ = 0.999
Energy =    -9.880 eV | Occ = 0.979
Energy =    -9.645 eV | Occ = 0.955
Energy =    -9.645 eV | Occ = 0.955
Energy =     2.727 eV | Occ = 0.008
Energy =     4.432 eV | Occ = 0.014
Energy =     4.586 eV | Occ = 0.002
Energy =     4.586 eV | Occ = 0.002
Energy =     5.017 eV | Occ = 0.004
Energy =     5.017 eV | Occ = 0.004
Energy =     6.138 eV | Occ = 0.006
Energy =    13.579 eV | Occ = 0.002
Energy =    14.406 eV | Occ = 0.001
Energy =    14.406 eV | Occ = 0.001
Energy =    16.190 eV | Occ = 0.004
Energy =    16.190 eV | Occ = 0.004
Energy =    17.777 eV | Occ = 0.005
Energy =    23.698 eV | Occ = 0.002
Energy =    23.698 eV | Occ = 0.002
Energy =    24.129 eV | Occ = 0.001
Energy =    24.566 eV | Occ = 0.001
Energy =    24.566 eV | Occ = 0.001
Energy =    26.590 eV | Occ = 0.005
Energy =    28.965 eV | Occ = 0.011
Energy =    35.668 eV | Occ = 0.000
Energy =    35.668 eV | Occ = 0.000
Energy =    38.880 eV | Occ = 0.027
Energy =    45.687 eV | Occ = 0.000
Energy =    45.687 eV | Occ = 0.000
Energy =    50.645 eV | Occ = 0.000
Energy =    55.688 eV | Occ = 0.000
Energy =    55.711 eV | Occ = 0.000
Energy =    56.678 eV | Occ = 0.000
Energy =    56.679 eV | Occ = 0.000
Energy =    56.826 eV | Occ = 0.000
Energy =    56.826 eV | Occ = 0.000
Energy =    62.389 eV | Occ = 0.000
Energy =    62.389 eV | Occ = 0.000
Energy =    63.357 eV | Occ = 0.002
Energy =    68.301 eV | Occ = 0.000
Energy =    68.301 eV | Occ = 0.000
Energy =    73.040 eV | Occ = 0.000
Energy =    74.364 eV | Occ = 0.000
Energy =    77.357 eV | Occ = 0.000
Energy =    77.357 eV | Occ = 0.000
Energy =    80.558 eV | Occ = 0.000
Energy =    80.558 eV | Occ = 0.000
Energy =    87.575 eV | Occ = 0.000
Energy =    90.043 eV | Occ = 0.000
Energy =    92.678 eV | Occ = 0.001
Energy =    92.679 eV | Occ = 0.000
Energy =    96.982 eV | Occ = 0.001
Energy =    96.982 eV | Occ = 0.000
Energy =   117.549 eV | Occ = 0.003
Energy =   124.453 eV | Occ = 0.004
=========================
E-field set to 1.4019999046540512e-14 au
Entering NEGF-SCF loop at: Wed Jan 22 22:56:21 2025
###################################

Iteration 0:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 6.00E-03 | RMSDP: 2.44E-03
SCF energy:  -79.48373137495994
Energy difference is: 1.987E-03

Iteration 1:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.54E-03 | RMSDP: 4.12E-04
SCF energy:  -79.48377162209302
Energy difference is: -4.025E-05

Iteration 2:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.59E-03 | RMSDP: 4.09E-04
SCF energy:  -79.4837863217543
Energy difference is: -1.470E-05

Iteration 3:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.60E-03 | RMSDP: 4.03E-04
SCF energy:  -79.48378649816283
Energy difference is: -1.764E-07

Iteration 4:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Pulay Coeff:  [ 138.81663541+0.j -275.24571219+0.j  172.70682756+0.j  -35.27775079-0.j]
Total number of electrons (NEGF): 18.00
MaxDP: 1.58E-03 | RMSDP: 3.95E-04
SCF energy:  -79.48321315450069
Energy difference is: 5.733E-04

Iteration 5:
Calculating lower density matrix:
Real integration over 32.0 points...
Integration done!
Calculating equilibrium density matrix:
Complex Integration over 64.0 points...
Integration done!
Applying Damping value= 0.02
Total number of electrons (NEGF): 18.00
MaxDP: 1.57E-04 | RMSDP: 6.53E-05
SCF energy:  -79.48320827550366
Energy difference is: 4.879E-06
##########################################
Convergence achieved after 5 iterations!
--- 367.89053177833557 seconds ---

SCF Loop exited at Wed Jan 22 22:56:25 2025
Predicted HOMO: -9.64 eV , Predicted LUMO 2.72 eV, Fermi: -9.56
=========================
ENERGY LEVEL OCCUPATION:
=========================
Energy =  -276.838 eV | Occ = 1.000
Energy =  -276.833 eV | Occ = 1.000
Energy =   -20.791 eV | Occ = 1.000
Energy =   -17.059 eV | Occ = 0.999
Energy =   -12.185 eV | Occ = 0.999
Energy =   -12.185 eV | Occ = 0.999
Energy =    -9.871 eV | Occ = 0.978
Energy =    -9.641 eV | Occ = 0.952
Energy =    -9.641 eV | Occ = 0.952
Energy =     2.717 eV | Occ = 0.008
Energy =     4.324 eV | Occ = 0.014
Energy =     4.589 eV | Occ = 0.002
Energy =     4.589 eV | Occ = 0.002
Energy =     5.016 eV | Occ = 0.004
Energy =     5.016 eV | Occ = 0.004
Energy =     6.146 eV | Occ = 0.006
Energy =    13.582 eV | Occ = 0.002
Energy =    14.409 eV | Occ = 0.001
Energy =    14.409 eV | Occ = 0.001
Energy =    16.195 eV | Occ = 0.004
Energy =    16.196 eV | Occ = 0.004
Energy =    17.762 eV | Occ = 0.005
Energy =    23.705 eV | Occ = 0.002
Energy =    23.705 eV | Occ = 0.002
Energy =    24.117 eV | Occ = 0.001
Energy =    24.573 eV | Occ = 0.001
Energy =    24.573 eV | Occ = 0.001
Energy =    26.456 eV | Occ = 0.006
Energy =    29.000 eV | Occ = 0.011
Energy =    35.674 eV | Occ = 0.000
Energy =    35.675 eV | Occ = 0.000
Energy =    39.058 eV | Occ = 0.026
Energy =    45.693 eV | Occ = 0.000
Energy =    45.693 eV | Occ = 0.000
Energy =    50.653 eV | Occ = 0.000
Energy =    55.692 eV | Occ = 0.000
Energy =    55.714 eV | Occ = 0.000
Energy =    56.685 eV | Occ = 0.000
Energy =    56.685 eV | Occ = 0.000
Energy =    56.831 eV | Occ = 0.000
Energy =    56.832 eV | Occ = 0.000
Energy =    62.393 eV | Occ = 0.000
Energy =    62.393 eV | Occ = 0.000
Energy =    63.431 eV | Occ = 0.002
Energy =    68.307 eV | Occ = 0.000
Energy =    68.307 eV | Occ = 0.000
Energy =    73.044 eV | Occ = 0.000
Energy =    74.370 eV | Occ = 0.000
Energy =    77.362 eV | Occ = 0.000
Energy =    77.362 eV | Occ = 0.000
Energy =    80.564 eV | Occ = 0.000
Energy =    80.564 eV | Occ = 0.000
Energy =    87.579 eV | Occ = 0.000
Energy =    90.047 eV | Occ = 0.000
Energy =    92.684 eV | Occ = 0.001
Energy =    92.685 eV | Occ = 0.000
Energy =    96.988 eV | Occ = 0.001
Energy =    96.988 eV | Occ = 0.000
Energy =   117.561 eV | Occ = 0.003
Energy =   124.490 eV | Occ = 0.004
=========================
CALCULATED CURRENT Energy independent -  0.0 A, Energy dependent - 0.0 A
IV COMPLETE!

Now, as a final confirmation, we can plot these and make sure they match up:

plt.plot(Vlist, [I*1e6 for I in Ilist], '-o')
plt.plot(Vlist, [I*1e6 for I in IlistE], '-o')
plt.xlabel('Voltage (V)')
plt.ylabel(r'Current ($\mu$A)')
plt.title('IV Characteristic')
plt.legend(('Energy Independent Calculation', 'Energy Dependent Calculation'))

<matplotlib.legend.Legend at 0x147da324ab10>