Hello,
I have a very small device which I am using for testing purposes (see attached picture (2x2 unitcells in A-B-plane for visualization only, one copper and one carbon atom is marked, together with its artificial copies)). I scripted the structure manually. The electordes are made of copper (111)-planes perpendicular to the z-direction with 4 atoms per plane. I have one copy of each electrode in the center and two extra layers at the central carbon, which is a (1,1)CNT (which is no real CNT at all). This will be bigger later.
I left most of the parameters default expect the following:
numAcc = NumericalAccuracyParameters(electron_temperature = 3000.0 * Kelvin, k_point_sampling = (5, 5, 100))
itCon = IterationControlParameters(damping_factor = 0.01, number_of_history_steps = 20)
left_electrode_calculator = LCAOCalculator(numerical_accuracy_parameters = numAcc, iteration_control_parameters = itCon,)
right_electrode_calculator = LCAOCalculator(numerical_accuracy_parameters = numAcc, iteration_control_parameters = itCon,)
calculator = DeviceLCAOCalculator(numerical_accuracy_parameters = numAcc,
iteration_control_parameters = itCon,
electrode_calculators = [left_electrode_calculator, right_electrode_calculator])
device.setCalculator(calculator)
nlprint(device)
device.update()
nlsave('Test02.nc', device, labels=['SCF_T3000_k_5_5_100'])
But it refuses to converge within 100 steps. Below is the output I got with " cat outputfile | grep 'dE' ":
| 0 E = -9.28358 dE = 1.000000e+00 dH = 1.957292e+00 | <- Left Electrode
| 1 E = -24.951 dE = 1.566745e+01 dH = 1.907528e+00 |
| 2 E = -25.092 dE = 1.409716e-01 dH = 6.698269e-02 |
| 3 E = -24.1539 dE = 9.380961e-01 dH = 1.352402e-01 |
| 4 E = -26.3725 dE = 2.218593e+00 dH = 2.031978e-01 |
| 5 E = -26.0375 dE = 3.350403e-01 dH = 3.761344e-02 |
| 6 E = -26.053 dE = 1.554116e-02 dH = 1.293788e-03 |
| 7 E = -26.0527 dE = 3.278675e-04 dH = 2.380394e-03 |
| 8 E = -26.0526 dE = 9.655686e-05 dH = 2.350997e-03 |
| 9 E = -26.0525 dE = 4.599861e-05 dH = 2.342983e-03 |
| 10 E = -26.0525 dE = 2.811217e-05 dH = 2.339151e-03 |
| 11 E = -26.0525 dE = 1.601581e-05 dH = 2.336802e-03 |
| 12 E = -26.0525 dE = 1.225662e-05 dH = 2.335474e-03 |
| 13 E = -26.0525 dE = 7.343548e-06 dH = 2.334443e-03 |
| 14 E = -26.0525 dE = 7.625876e-06 dH = 2.333822e-03 |
| 15 E = -26.0525 dE = 6.076573e-06 dH = 2.333187e-03 |
| 16 E = -26.0524 dE = 5.043814e-06 dH = 2.332684e-03 |
| 17 E = -26.0524 dE = 3.063014e-06 dH = 2.332262e-03 |
| 18 E = -26.0524 dE = 2.385551e-06 dH = 2.332006e-03 |
| 19 E = -26.0524 dE = 2.247365e-07 dH = 2.331799e-03 |
| 20 E = -25.9834 dE = 6.905499e-02 dH = 2.331780e-03 |
| 21 E = -26.0532 dE = 6.977171e-02 dH = 5.553639e-03 |
| 22 E = -26.0383 dE = 1.490374e-02 dH = 2.506854e-03 |
| 23 E = -26.0384 dE = 1.791781e-04 dH = 5.323370e-04 |
| 24 E = -26.0346 dE = 3.818816e-03 dH = 5.479463e-04 |
| 25 E = -26.0331 dE = 1.542964e-03 dH = 1.825500e-04 |
| 26 E = -26.0328 dE = 2.212606e-04 dH = 2.140062e-05 |
| 27 E = -26.0328 dE = 3.735856e-06 dH = 2.014998e-06 |
| 0 E = -52.1175 dE = 1.000000e+00 dH = 8.002716e+01 | <- Equiv. Bulk
| 1 E = -55.3747 dE = 3.257236e+00 dH = 3.539836e+01 |
| 2 E = -62.5345 dE = 7.159738e+00 dH = 2.484458e+01 |
| 3 E = -65.5368 dE = 3.002383e+00 dH = 1.020375e+01 |
| 4 E = -75.9371 dE = 1.040029e+01 dH = 6.905815e+00 |
| 5 E = -77.6137 dE = 1.676524e+00 dH = 9.486269e+00 |
| 6 E = -97.0482 dE = 1.943454e+01 dH = 1.526916e+01 |
| 7 E = -103.99 dE = 6.941399e+00 dH = 1.421917e+01 |
| 8 E = -107.827 dE = 3.837587e+00 dH = 1.230399e+01 |
| 9 E = -108.742 dE = 9.152131e-01 dH = 1.833487e+01 |
| 10 E = -108.767 dE = 2.463842e-02 dH = 1.092078e+01 |
| 11 E = -112.023 dE = 3.256113e+00 dH = 1.132742e+01 |
| 12 E = -110.458 dE = 1.564945e+00 dH = 1.592230e+01 |
| 13 E = -109.914 dE = 5.440599e-01 dH = 5.424236e+00 |
| 14 E = -110.002 dE = 8.817741e-02 dH = 3.900751e+00 |
| 15 E = -109.62 dE = 3.827935e-01 dH = 4.127336e+00 |
| 16 E = -109.139 dE = 4.809340e-01 dH = 2.165962e+00 |
| 17 E = -109.734 dE = 5.956971e-01 dH = 2.356494e+00 |
| 18 E = -109.805 dE = 7.118364e-02 dH = 3.485979e+00 |
| 19 E = -109.908 dE = 1.021554e-01 dH = 5.150541e+00 |
| 20 E = -110.168 dE = 2.603592e-01 dH = 4.826544e-01 |
| 21 E = -110.408 dE = 2.397511e-01 dH = 1.881110e+00 |
| 22 E = -110.048 dE = 3.597512e-01 dH = 2.535395e+00 |
| 23 E = -109.552 dE = 4.960595e-01 dH = 7.478923e-01 |
| 24 E = -109.772 dE = 2.198320e-01 dH = 2.761119e-01 |
| 25 E = -109.983 dE = 2.116189e-01 dH = 2.909817e-01 |
| 26 E = -110.022 dE = 3.888809e-02 dH = 2.134411e-01 |
| 27 E = -110.059 dE = 3.632988e-02 dH = 2.336451e-01 |
| 28 E = -110.117 dE = 5.861831e-02 dH = 2.787550e-01 |
| 29 E = -110.108 dE = 9.665085e-03 dH = 1.978950e-01 |
| 30 E = -110.131 dE = 2.338280e-02 dH = 7.858236e-02 |
| 31 E = -110.121 dE = 9.874759e-03 dH = 2.802419e-02 |
| 32 E = -110.119 dE = 1.730446e-03 dH = 2.785925e-02 |
| 33 E = -110.119 dE = 9.733476e-05 dH = 7.508533e-03 |
| 34 E = -110.13 dE = 1.097536e-02 dH = 2.656777e-02 |
| 35 E = -110.129 dE = 1.208967e-03 dH = 6.615630e-03 |
| 36 E = -110.133 dE = 3.893389e-03 dH = 9.248499e-03 |
| 37 E = -110.133 dE = 1.889237e-04 dH = 3.382227e-03 |
| 0 E = -102.621 dE = 1.000000e+00 dH = 7.157121e-01 | <- TwoProbe
| 1 E = -102.584 dE = 3.646259e-02 dH = 3.409074e-01 |
| 2 E = -102.274 dE = 3.098169e-01 dH = 3.312632e-01 |
| 3 E = -102.25 dE = 2.418133e-02 dH = 2.492674e-02 |
| 4 E = -102.264 dE = 1.352417e-02 dH = 1.225670e-02 |
| 5 E = -102.332 dE = 6.785265e-02 dH = 1.140780e-02 |
| 6 E = -102.345 dE = 1.320389e-02 dH = 6.749163e-02 |
| 7 E = -102.338 dE = 6.884866e-03 dH = 5.286386e-02 |
| 8 E = -102.335 dE = 2.798107e-03 dH = 1.675101e-02 |
| 9 E = -102.375 dE = 4.025102e-02 dH = 1.578997e-02 |
| 10 E = -102.413 dE = 3.751979e-02 dH = 2.275917e-02 |
| 11 E = -102.429 dE = 1.652063e-02 dH = 5.412494e-02 |
| 12 E = -102.489 dE = 6.002332e-02 dH = 6.115327e-02 |
| 13 E = -102.507 dE = 1.729930e-02 dH = 1.882245e-02 |
| 14 E = -102.608 dE = 1.017362e-01 dH = 1.453195e-02 |
| 15 E = -102.487 dE = 1.217324e-01 dH = 4.059554e-02 |
| 16 E = -102.575 dE = 8.794406e-02 dH = 3.813336e-02 |
| 17 E = -102.285 dE = 2.892916e-01 dH = 4.278893e-02 |
| 18 E = -102.166 dE = 1.192052e-01 dH = 4.539961e-02 |
| 19 E = -102.196 dE = 2.971796e-02 dH = 4.290032e-02 |
| 20 E = -101.991 dE = 2.053542e-01 dH = 3.926788e-02 |
| 21 E = -102.628 dE = 6.375890e-01 dH = 3.400972e-02 |
| 22 E = -103.718 dE = 1.089482e+00 dH = 4.566194e-02 |
| 23 E = -103.083 dE = 6.348282e-01 dH = 1.873589e-01 |
| 24 E = -102.153 dE = 9.296264e-01 dH = 7.185801e-02 |
| 25 E = -102.056 dE = 9.735942e-02 dH = 6.939121e-02 |
| 26 E = -100.228 dE = 1.827633e+00 dH = 6.461525e-02 |
| 27 E = -99.9976 dE = 2.305169e-01 dH = 3.685884e-01 |
| 28 E = -100.314 dE = 3.161853e-01 dH = 3.695522e-01 |
| 29 E = -101.36 dE = 1.046606e+00 dH = 2.896509e-01 |
| 30 E = -101.363 dE = 2.479714e-03 dH = 1.283334e-01 |
| 31 E = -101.324 dE = 3.864634e-02 dH = 1.472880e-01 |
| 32 E = -101.458 dE = 1.334152e-01 dH = 1.493884e-01 |
| 33 E = -102.228 dE = 7.706878e-01 dH = 1.339231e-01 |
| 34 E = -102.342 dE = 1.133917e-01 dH = 1.048693e-01 |
| 35 E = -102.721 dE = 3.792269e-01 dH = 1.042257e-01 |
| 36 E = -103.016 dE = 2.954290e-01 dH = 1.152679e-01 |
| 37 E = -103.013 dE = 3.582533e-03 dH = 1.341734e-01 |
| 38 E = -103.031 dE = 1.777184e-02 dH = 1.304675e-01 |
| 39 E = -103.013 dE = 1.746905e-02 dH = 1.330147e-01 |
| 40 E = -102.942 dE = 7.090189e-02 dH = 1.315609e-01 |
| 41 E = -102.941 dE = 1.088833e-03 dH = 1.242441e-01 |
| 42 E = -102.9 dE = 4.090990e-02 dH = 1.240422e-01 |
| 43 E = -102.896 dE = 4.641878e-03 dH = 1.179475e-01 |
| 44 E = -102.983 dE = 8.695819e-02 dH = 1.193143e-01 |
| 45 E = -102.818 dE = 1.648690e-01 dH = 1.258797e-01 |
| 46 E = -102.707 dE = 1.106669e-01 dH = 1.138266e-01 |
| 47 E = -102.636 dE = 7.069018e-02 dH = 1.105154e-01 |
| 48 E = -102.569 dE = 6.743514e-02 dH = 1.084540e-01 |
| 49 E = -102.065 dE = 5.042223e-01 dH = 1.077418e-01 |
| 50 E = -102.279 dE = 2.145969e-01 dH = 1.076242e-01 |
| 51 E = -102.34 dE = 6.102456e-02 dH = 1.032777e-01 |
| 52 E = -101.539 dE = 8.014810e-01 dH = 1.032364e-01 |
| 53 E = -101.62 dE = 8.083190e-02 dH = 1.447540e-01 |
| 54 E = -101.042 dE = 5.775699e-01 dH = 1.281750e-01 |
| 55 E = -100.581 dE = 4.612885e-01 dH = 2.054891e-01 |
| 56 E = -101.522 dE = 9.411875e-01 dH = 2.758580e-01 |
| 57 E = -102.04 dE = 5.181671e-01 dH = 1.312995e-01 |
| 58 E = -101.189 dE = 8.508337e-01 dH = 1.145268e-01 |
| 59 E = -100.577 dE = 6.119079e-01 dH = 1.904290e-01 |
| 60 E = -101.524 dE = 9.467545e-01 dH = 2.782521e-01 |
| 61 E = -101.686 dE = 1.623138e-01 dH = 1.343176e-01 |
| 62 E = -102.107 dE = 4.207239e-01 dH = 1.297906e-01 |
| 63 E = -101.178 dE = 9.294024e-01 dH = 1.146502e-01 |
| 64 E = -101.892 dE = 7.140627e-01 dH = 1.940070e-01 |
| 65 E = -102.334 dE = 4.424037e-01 dH = 1.172509e-01 |
| 66 E = -102.306 dE = 2.852777e-02 dH = 1.142363e-01 |
| 67 E = -102.21 dE = 9.591331e-02 dH = 1.130270e-01 |
| 68 E = -102.284 dE = 7.386085e-02 dH = 1.134358e-01 |
| 69 E = -101.687 dE = 5.967967e-01 dH = 1.138563e-01 |
| 70 E = -100.917 dE = 7.699771e-01 dH = 1.402786e-01 |
| 71 E = -100.626 dE = 2.911824e-01 dH = 2.284667e-01 |
| 72 E = -100.802 dE = 1.761745e-01 dH = 2.682293e-01 |
| 73 E = -100.672 dE = 1.302223e-01 dH = 2.311967e-01 |
| 74 E = -100.75 dE = 7.836917e-02 dH = 2.601875e-01 |
| 75 E = -100.78 dE = 3.001792e-02 dH = 2.411524e-01 |
| 76 E = -100.817 dE = 3.747257e-02 dH = 2.382292e-01 |
| 77 E = -100.878 dE = 6.017445e-02 dH = 2.316780e-01 |
| 78 E = -100.832 dE = 4.595723e-02 dH = 2.216465e-01 |
| 79 E = -100.945 dE = 1.134485e-01 dH = 2.312301e-01 |
| 80 E = -101.031 dE = 8.574788e-02 dH = 2.110932e-01 |
| 81 E = -100.945 dE = 8.641087e-02 dH = 2.001982e-01 |
| 82 E = -100.875 dE = 6.974777e-02 dH = 2.150934e-01 |
| 83 E = -100.986 dE = 1.109005e-01 dH = 2.248064e-01 |
| 84 E = -101.515 dE = 5.293752e-01 dH = 2.057519e-01 |
| 85 E = -101.642 dE = 1.274513e-01 dH = 1.434845e-01 |
| 86 E = -101.554 dE = 8.890799e-02 dH = 1.384801e-01 |
| 87 E = -101.888 dE = 3.340234e-01 dH = 1.467488e-01 |
| 88 E = -102.02 dE = 1.323257e-01 dH = 1.231425e-01 |
| 89 E = -102.39 dE = 3.698263e-01 dH = 1.205212e-01 |
| 90 E = -101.968 dE = 4.215551e-01 dH = 1.171929e-01 |
| 91 E = -101.973 dE = 5.219843e-03 dH = 1.238743e-01 |
| 92 E = -101.957 dE = 1.681175e-02 dH = 1.216673e-01 |
| 93 E = -101.981 dE = 2.420225e-02 dH = 1.222801e-01 |
| 94 E = -102.066 dE = 8.529214e-02 dH = 1.212431e-01 |
| 95 E = -101.894 dE = 1.721380e-01 dH = 1.177741e-01 |
| 96 E = -101.491 dE = 4.031971e-01 dH = 1.261367e-01 |
| 97 E = -101.604 dE = 1.130753e-01 dH = 1.566322e-01 |
| 98 E = -102.052 dE = 4.485234e-01 dH = 1.396589e-01 |
| 99 E = -101.873 dE = 1.790571e-01 dH = 1.193218e-01 | <- Did not converge!
I also tried
numAcc = NumericalAccuracyParameters(electron_temperature = 1000.0 * Kelvin, k_point_sampling = (10, 10, 100))
1.) Is the reason for the non-convergence related to the unrealistic structure?
2.) What are reasonable parameters for such a copper-carbon system (maybe with a more reasonable CNT)? What should I change according to the defaults (especially for saving computation time without too much accuracy loss)? --> With a bigger (diameter) CNT and a good spacing, I need LOTS of copper atoms :-\ so I can not afford to do extensive parameter space searches to find the best speed/accuracy combination.
3.) How much can I reduce the numbers of k-points kx and ky when I go to bigger unitcells (more copper atoms in the A-B-plane)?
Thank you very much for some hints!
Hello,
I would like to bring this up again, because I am still not successful with my calculation.
This time a have attached my script (CNTDevice05_VNL.py, as saved by VNL).
The original is handmade and a bit difficult to understand.
It is now a (2,2) CNT between 3x3x3 Cu-Electrodes with 5 Screening layers in the center.
The Cu-CNT-distance is 1.2 Ang.
Electrodes and equiv. bulk does converge but no convergence in TwoProbe-part:
| 0 E = -20.8903 dE = 1.000000e+00 dH = 1.957276e+00 | <- Electrode
| 1 E = -56.13 dE = 3.523976e+01 dH = 1.907500e+00 |
| 2 E = -56.4382 dE = 3.082075e-01 dH = 6.690318e-02 |
| 3 E = -54.1323 dE = 2.305970e+00 dH = 1.353523e-01 |
| 4 E = -59.5399 dE = 5.407669e+00 dH = 2.119826e-01 |
| 5 E = -58.5006 dE = 1.039338e+00 dH = 4.817927e-02 |
| 6 E = -58.5408 dE = 4.025139e-02 dH = 2.980778e-03 |
| 7 E = -58.5399 dE = 9.637842e-04 dH = 1.080808e-03 |
| 8 E = -58.5398 dE = 9.230809e-05 dH = 1.128300e-03 |
| 9 E = -58.5398 dE = 3.171017e-05 dH = 1.132455e-03 |
| 10 E = -58.5397 dE = 1.224041e-05 dH = 1.133903e-03 |
| 11 E = -58.5397 dE = 8.377665e-06 dH = 1.134465e-03 |
| 12 E = -58.5397 dE = 6.348165e-06 dH = 1.134850e-03 |
| 13 E = -58.5397 dE = 6.330555e-06 dH = 1.135140e-03 |
| 14 E = -58.5397 dE = 2.937236e-06 dH = 1.135429e-03 |
| 15 E = -58.5397 dE = 3.631438e-07 dH = 1.135563e-03 |
| 16 E = -58.5397 dE = 1.275348e-06 dH = 1.135581e-03 |
| 17 E = -58.5397 dE = 1.334011e-07 dH = 1.135640e-03 |
| 18 E = -58.5397 dE = 1.142419e-06 dH = 1.135635e-03 |
| 19 E = -58.5397 dE = 8.286003e-07 dH = 1.135687e-03 |
| 20 E = -58.4892 dE = 5.050537e-02 dH = 1.135649e-03 |
| 21 E = -58.5934 dE = 1.042082e-01 dH = 3.453523e-03 |
| 22 E = -58.5694 dE = 2.398875e-02 dH = 1.724574e-03 |
| 23 E = -58.5699 dE = 4.556525e-04 dH = 5.027217e-04 |
| 24 E = -58.5587 dE = 1.123818e-02 dH = 5.182639e-04 |
| 25 E = -58.5586 dE = 4.736346e-05 dH = 3.235634e-05 |
| 26 E = -58.5579 dE = 6.571688e-04 dH = 2.804575e-05 |
| 27 E = -58.5581 dE = 1.815985e-04 dH = 2.094951e-06 |
| 28 E = -58.5579 dE = 1.920076e-04 dH = 8.625724e-06 |
| 29 E = -58.5579 dE = 1.288967e-06 dH = 1.034788e-06 |
| 0 E = -110.71 dE = 1.000000e+00 dH = 1.009868e+02 | <- Equiv. bulk
| 1 E = -121.272 dE = 1.056162e+01 dH = 7.211682e+01 |
| 2 E = -149.944 dE = 2.867240e+01 dH = 4.647964e+01 |
| 3 E = -152.25 dE = 2.305415e+00 dH = 7.285312e+00 |
| 4 E = -201.001 dE = 4.875096e+01 dH = 1.118912e+01 |
| 5 E = -223.523 dE = 2.252243e+01 dH = 2.218709e+01 |
| 6 E = -238.881 dE = 1.535790e+01 dH = 2.786134e+01 |
| 7 E = -236.484 dE = 2.396964e+00 dH = 8.941857e+00 |
| 8 E = -223.033 dE = 1.345135e+01 dH = 1.977989e+00 |
| 9 E = -226.156 dE = 3.123243e+00 dH = 2.926644e+01 |
| 10 E = -247.145 dE = 2.098926e+01 dH = 1.071607e+01 |
| 11 E = -242.554 dE = 4.590670e+00 dH = 8.008601e+00 |
| 12 E = -241.721 dE = 8.331706e-01 dH = 6.226738e-01 |
| 13 E = -242.216 dE = 4.947008e-01 dH = 4.166907e+00 |
| 14 E = -244.037 dE = 1.821158e+00 dH = 4.518106e+00 |
| 15 E = -244.208 dE = 1.706041e-01 dH = 4.408070e+00 |
| 16 E = -244.397 dE = 1.891802e-01 dH = 3.015983e-01 |
| 17 E = -243.855 dE = 5.418753e-01 dH = 1.195465e+00 |
| 18 E = -243.031 dE = 8.235698e-01 dH = 4.963947e-01 |
| 19 E = -243.127 dE = 9.525041e-02 dH = 4.491824e-01 |
| 20 E = -243.154 dE = 2.731945e-02 dH = 5.112871e-01 |
| 21 E = -243.39 dE = 2.356967e-01 dH = 8.001172e-01 |
| 22 E = -243.919 dE = 5.290743e-01 dH = 6.794722e-01 |
| 23 E = -244 dE = 8.084605e-02 dH = 9.594760e-01 |
| 24 E = -243.867 dE = 1.324936e-01 dH = 1.244786e+00 |
| 25 E = -243.775 dE = 9.230539e-02 dH = 6.266162e-01 |
| 26 E = -243.58 dE = 1.946143e-01 dH = 5.408983e-01 |
| 27 E = -243.639 dE = 5.896883e-02 dH = 8.247172e-02 |
| 28 E = -243.664 dE = 2.445240e-02 dH = 1.055037e-01 |
| 29 E = -243.71 dE = 4.597387e-02 dH = 1.550155e-02 |
| 30 E = -243.759 dE = 4.918911e-02 dH = 2.515417e-02 |
| 31 E = -243.752 dE = 6.305173e-03 dH = 3.037211e-03 |
| 32 E = -243.762 dE = 9.363267e-03 dH = 1.664519e-02 |
| 33 E = -243.763 dE = 8.528713e-04 dH = 3.496853e-03 |
| 0 E = -225.335 dE = 1.000000e+00 dH = 9.363452e-02 | <- Twoprobe
| 1 E = -225.294 dE = 4.176986e-02 dH = 7.452228e-02 |
| 2 E = -225.215 dE = 7.903746e-02 dH = 5.626047e-02 |
| 3 E = -225.22 dE = 5.803618e-03 dH = 2.506564e-02 |
| 4 E = -225.264 dE = 4.371099e-02 dH = 2.488792e-02 |
| 5 E = -225.287 dE = 2.321329e-02 dH = 1.272123e-02 |
| 6 E = -225.307 dE = 1.961078e-02 dH = 1.160233e-02 |
| 7 E = -225.263 dE = 4.390269e-02 dH = 4.159432e-02 |
| 8 E = -225.229 dE = 3.389984e-02 dH = 5.079352e-02 |
| 9 E = -225.249 dE = 1.978960e-02 dH = 5.392745e-02 |
| 10 E = -225.372 dE = 1.234593e-01 dH = 5.957962e-02 |
| 11 E = -225.482 dE = 1.093724e-01 dH = 4.501307e-02 |
| 12 E = -225.519 dE = 3.739564e-02 dH = 4.961228e-02 |
| 13 E = -225.488 dE = 3.157798e-02 dH = 2.964251e-02 |
| 14 E = -225.642 dE = 1.542799e-01 dH = 2.898864e-02 |
| 15 E = -225.783 dE = 1.409029e-01 dH = 2.601631e-02 |
| 16 E = -226.632 dE = 8.488593e-01 dH = 2.297366e-02 |
| 17 E = -226.718 dE = 8.639873e-02 dH = 3.182469e-02 |
| 18 E = -225.004 dE = 1.713841e+00 dH = 3.152199e-02 |
| 19 E = -224.616 dE = 3.883860e-01 dH = 3.711429e-02 |
| 20 E = -223.882 dE = 7.342086e-01 dH = 1.964908e-02 |
| 21 E = -222.945 dE = 9.365870e-01 dH = 2.181191e-02 |
| 22 E = -223.127 dE = 1.821873e-01 dH = 4.469189e-02 |
| 23 E = -221.63 dE = 1.497373e+00 dH = 6.715266e-02 |
| 24 E = -221.468 dE = 1.621623e-01 dH = 4.952471e-02 |
| 25 E = -219.837 dE = 1.630370e+00 dH = 4.969488e-02 |
| 26 E = -219.996 dE = 1.583087e-01 dH = 3.579697e-01 |
| 27 E = -220.736 dE = 7.404494e-01 dH = 2.720014e-01 |
| 28 E = -219.855 dE = 8.809932e-01 dH = 1.570312e-01 |
| 29 E = -219.497 dE = 3.584917e-01 dH = 3.096940e-01 |
| 30 E = -219.398 dE = 9.866655e-02 dH = 4.468078e-01 |
| 31 E = -219.534 dE = 1.356304e-01 dH = 4.571555e-01 |
| 32 E = -220.136 dE = 6.024602e-01 dH = 4.051638e-01 |
| 33 E = -220.177 dE = 4.097009e-02 dH = 2.830381e-01 |
| 34 E = -220.526 dE = 3.491567e-01 dH = 2.215199e-01 |
| 35 E = -219.882 dE = 6.438805e-01 dH = 1.283237e-01 |
| 36 E = -222.143 dE = 2.260437e+00 dH = 2.951061e-01 |
| 37 E = -221.246 dE = 8.971499e-01 dH = 1.393849e-01 |
| 38 E = -223.724 dE = 2.478473e+00 dH = 2.075040e-01 |
| 39 E = -224.2 dE = 4.756083e-01 dH = 1.217057e-01 |
| 40 E = -223.406 dE = 7.940436e-01 dH = 1.254945e-01 |
| 41 E = -222.325 dE = 1.080254e+00 dH = 1.144766e-01 |
| 42 E = -224.586 dE = 2.260614e+00 dH = 1.311356e-01 |
| 43 E = -223.339 dE = 1.246915e+00 dH = 1.400633e-01 |
| 44 E = -224.147 dE = 8.079455e-01 dH = 1.533126e-01 |
| 45 E = -223.954 dE = 1.928614e-01 dH = 1.738676e-01 |
| 46 E = -224.53 dE = 5.761877e-01 dH = 1.055937e-01 |
| 47 E = -223.147 dE = 1.382883e+00 dH = 1.278593e-01 |
| 48 E = -225.875 dE = 2.727266e+00 dH = 1.586059e-01 |
| 49 E = -223.746 dE = 2.128215e+00 dH = 3.408937e-02 |
| 50 E = -222.726 dE = 1.020934e+00 dH = 1.331300e-01 |
| 51 E = -225.413 dE = 2.687224e+00 dH = 1.875738e-01 |
| 52 E = -225.412 dE = 3.012207e-04 dH = 3.382031e-02 |
| 53 E = -225.246 dE = 1.666910e-01 dH = 1.321398e-01 |
| 54 E = -224.382 dE = 8.637429e-01 dH = 1.631536e-01 |
| 55 E = -224.267 dE = 1.149082e-01 dH = 1.143436e-01 |
| 56 E = -224.61 dE = 3.429622e-01 dH = 1.280675e-01 |
| 57 E = -224.136 dE = 4.742515e-01 dH = 6.284084e-02 |
| 58 E = -224.031 dE = 1.047932e-01 dH = 1.370065e-01 |
| 59 E = -223.944 dE = 8.751751e-02 dH = 8.103981e-02 |
| 60 E = -223.717 dE = 2.261716e-01 dH = 7.421981e-02 |
| 61 E = -223.817 dE = 1.000885e-01 dH = 5.052695e-02 |
| 62 E = -223.987 dE = 1.695080e-01 dH = 3.990154e-02 |
| 63 E = -223.657 dE = 3.298231e-01 dH = 5.987026e-02 |
| 64 E = -225.036 dE = 1.378524e+00 dH = 3.334702e-02 |
| 65 E = -225.341 dE = 3.050525e-01 dH = 4.162848e-02 |
| 66 E = -224.554 dE = 7.865437e-01 dH = 2.997149e-02 |
| 67 E = -223.854 dE = 7.001479e-01 dH = 6.353649e-02 |
| 68 E = -224.754 dE = 9.003458e-01 dH = 5.682679e-02 |
| 69 E = -224.458 dE = 2.965301e-01 dH = 2.916979e-02 |
| 70 E = -225.094 dE = 6.358226e-01 dH = 7.845589e-02 |
| 71 E = -224.637 dE = 4.571124e-01 dH = 3.225368e-02 |
| 72 E = -221.695 dE = 2.941543e+00 dH = 2.733654e-02 |
| 73 E = -223.725 dE = 2.029614e+00 dH = 1.297130e-01 |
| 74 E = -223.569 dE = 1.557242e-01 dH = 1.013819e-01 |
| 75 E = -223.647 dE = 7.818403e-02 dH = 9.952629e-02 |
| 76 E = -223.942 dE = 2.948086e-01 dH = 8.656757e-02 |
| 77 E = -224.047 dE = 1.049101e-01 dH = 6.009318e-02 |
| 78 E = -223.712 dE = 3.350405e-01 dH = 5.005753e-02 |
| 79 E = -224.1 dE = 3.886877e-01 dH = 7.279020e-02 |
| 80 E = -224.257 dE = 1.569843e-01 dH = 4.518860e-02 |
| 81 E = -223.864 dE = 3.937467e-01 dH = 3.856693e-02 |
| 82 E = -223.481 dE = 3.828616e-01 dH = 7.190481e-02 |
| 83 E = -224.053 dE = 5.717684e-01 dH = 9.508944e-02 |
| 84 E = -223.163 dE = 8.895289e-01 dH = 5.414971e-02 |
| 85 E = -224.501 dE = 1.338268e+00 dH = 1.218766e-01 |
| 86 E = -223.48 dE = 1.021771e+00 dH = 3.695947e-02 |
| 87 E = -223.646 dE = 1.666061e-01 dH = 1.396618e-01 |
| 88 E = -224.305 dE = 6.588717e-01 dH = 8.688271e-02 |
| 89 E = -223.833 dE = 4.720516e-01 dH = 1.172359e-01 |
| 90 E = -223.317 dE = 5.156859e-01 dH = 1.211068e-01 |
| 91 E = -223.65 dE = 3.330450e-01 dH = 1.844905e-01 |
| 92 E = -223.173 dE = 4.775428e-01 dH = 1.918416e-01 |
| 93 E = -223.826 dE = 6.529813e-01 dH = 1.927362e-01 |
| 94 E = -224.603 dE = 7.773003e-01 dH = 1.186639e-01 |
| 95 E = -225.006 dE = 4.025460e-01 dH = 1.269837e-01 |
| 96 E = -224.733 dE = 2.731127e-01 dH = 1.288349e-01 |
| 97 E = -222.921 dE = 1.811912e+00 dH = 7.334625e-02 |
| 98 E = -224.889 dE = 1.968592e+00 dH = 1.316825e-01 |
| 99 E = -225.294 dE = 4.043121e-01 dH = 1.031304e-01 |
Right now I do a bigger calculation (see attached CNTDevice07_VNL, still running after ~30 h ):
(6,0) CNT between 6x6 Electrodes.
I also changed the electron temperature to 2000 K and reduced the number of k-points to 1 x 1 x 48 (otherwise it would guess it runs for weeks).
Electrode and equiv. bulk did converge, but I'm afraid that the twoprobe part will fail again:
| ...
| (Electrodes and equiv. Bulk)
| ...
| 0 E = -897.212 dE = 1.000000e+00 dH = 3.198856e+00 | <- Big TwoProbe with few k-points
| 1 E = -894.249 dE = 2.963103e+00 dH = 2.358101e+00 |
| 2 E = -894.853 dE = 6.036887e-01 dH = 9.479871e-01 |
| 3 E = -897.49 dE = 2.637420e+00 dH = 5.863436e-01 |
| 4 E = -897.671 dE = 1.805700e-01 dH = 1.368033e-01 |
| 5 E = -897.544 dE = 1.266190e-01 dH = 4.954182e-02 |
| 6 E = -897.458 dE = 8.687803e-02 dH = 8.971401e-02 |
| 7 E = -897.621 dE = 1.635080e-01 dH = 7.128206e-02 |
| 8 E = -898.207 dE = 5.864157e-01 dH = 5.426596e-02 |
| 9 E = -897.661 dE = 5.464809e-01 dH = 4.547562e-02 |
| 10 E = -897.264 dE = 3.974740e-01 dH = 2.109143e-01 |
| 11 E = -896.24 dE = 1.023670e+00 dH = 1.726504e-01 |
| 12 E = -895.848 dE = 3.916309e-01 dH = 3.030432e-02 |
| 13 E = -894.92 dE = 9.279567e-01 dH = 2.929515e-02 |
| 14 E = -893.99 dE = 9.306200e-01 dH = 4.338826e-02 |
| 15 E = -892.761 dE = 1.228354e+00 dH = 2.657041e-02 |
| 16 E = -892.406 dE = 3.557087e-01 dH = 1.808708e-02 |
| 17 E = -891.346 dE = 1.059102e+00 dH = 3.536994e-02 | (Is it normal that
| 18 E = -890.256 dE = 1.090262e+00 dH = 2.157574e-02 | E increases in so
| 19 E = -888.751 dE = 1.505575e+00 dH = 3.029112e-02 | many steps?)
(... still running)
Any suggestions? A strategy to get at least an inaccurate result, that could be refined later?
(I thought about reducing the tolerance, but if you look at the above values of dE: but this is 2 ... 3 orders of magnitude!)
Another question: It does save after a non-converging calculation has finnished by steps > max_steps I think? But what happens if something crashes before the calculation is finnished, or the job gets killed by the PBS-systems because the walltime was guessed too short? Is everything lost or does it write to the nc-file regularly?
I found a way to converge the copper atom: Set the electron temperature VERY high. For example 10000 K works very well. I have to check the influence on some physical properties. I also annealed it down to 300 K and reused every previous results as initial_state but this seems to speed things up only at high temperatures. Below 1000 K things get unstable again.
I have another question:
I do a device-calculation and reuse a previous result, like
old_device=nlread(...)
new_accuracy = NumericalAccuracyParameters(...)
device.setCalculator(DeviceLCAOCalculator(numerical_accuracy_parameters=new_accuracy), initial_state=old_device)
device.update()
Now, I noticed in the log-file, that it leaves out the electrode bulk calculations and only makes a new SCF-loop on the central region. Why is this so? I think the numerical accuracy settings could also inflence the electrodes. (I have to mention that I only change the electron temperature in every step.)