element(s):
['Si']
AFLOW prototype label:
A_hP68_194_ef2h2kl
Parameter names:
['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0.31830311]
[0.33333333 0.66666667 0.31966704]
[0.53480654 0.06961308 0.25 ]
[0.79763157 0.59526314 0.25 ]
[0.54218647 0.08437294 0.63526904]
[0.87644393 0.75288786 0.13867556]
[0.28059813 0.94999927 0.06456149]]
spacegroup = 194
cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]]
=========================================
Step Time Energy fmax
BFGS: 0 16:48:51 -367.239973 0.178586
BFGS: 1 16:49:16 -367.253217 0.146786
BFGS: 2 16:49:42 -367.277030 0.063566
BFGS: 3 16:50:05 -367.277933 0.054730
BFGS: 4 16:50:28 -367.280278 0.029936
BFGS: 5 16:50:50 -367.280528 0.031052
BFGS: 6 16:51:12 -367.281270 0.027112
BFGS: 7 16:51:36 -367.281502 0.025658
BFGS: 8 16:51:58 -367.281674 0.024842
BFGS: 9 16:52:21 -367.281823 0.023826
BFGS: 10 16:52:43 -367.282013 0.022068
BFGS: 11 16:53:05 -367.282136 0.020592
BFGS: 12 16:53:29 -367.282205 0.019730
BFGS: 13 16:53:52 -367.282264 0.019075
BFGS: 14 16:54:15 -367.282364 0.017899
BFGS: 15 16:54:38 -367.282532 0.026586
BFGS: 16 16:55:01 -367.282776 0.037265
BFGS: 17 16:55:24 -367.283053 0.035183
BFGS: 18 16:55:47 -367.283300 0.019660
BFGS: 19 16:56:09 -367.283479 0.019557
BFGS: 20 16:56:31 -367.283589 0.018596
BFGS: 21 16:56:55 -367.283658 0.017635
BFGS: 22 16:57:18 -367.283715 0.017102
BFGS: 23 16:57:40 -367.283770 0.017110
BFGS: 24 16:58:03 -367.283811 0.017559
BFGS: 25 16:58:24 -367.283834 0.017970
BFGS: 26 16:58:47 -367.283850 0.018087
BFGS: 27 16:59:10 -367.283874 0.017877
BFGS: 28 16:59:33 -367.283922 0.016961
BFGS: 29 16:59:55 -367.284007 0.014668
BFGS: 30 17:00:19 -367.284134 0.010531
BFGS: 31 17:00:41 -367.284270 0.009830
BFGS: 32 17:01:04 -367.284369 0.007789
BFGS: 33 17:01:26 -367.284420 0.006905
BFGS: 34 17:01:49 -367.284439 0.003393
BFGS: 35 17:02:10 -367.284444 0.001937
BFGS: 36 17:02:31 -367.284446 0.001283
BFGS: 37 17:02:53 -367.284447 0.001150
BFGS: 38 17:03:15 -367.284448 0.000869
BFGS: 39 17:03:37 -367.284448 0.000637
BFGS: 40 17:03:59 -367.284449 0.000413
BFGS: 41 17:04:22 -367.284449 0.000337
BFGS: 42 17:04:45 -367.284449 0.000172
BFGS: 43 17:05:08 -367.284449 0.000058
BFGS: 44 17:05:30 -367.284449 0.000031
BFGS: 45 17:05:52 -367.284449 0.000031
BFGS: 46 17:06:13 -367.284449 0.000017
BFGS: 47 17:06:36 -367.284449 0.000004
BFGS: 48 17:06:58 -367.284449 0.000001
BFGS: 49 17:07:20 -367.284449 0.000000
BFGS: 50 17:07:41 -367.284449 0.000000
BFGS: 51 17:08:03 -367.284449 0.000000
BFGS: 52 17:08:26 -367.284449 0.000000
BFGS: 53 17:08:49 -367.284449 0.000000
BFGS: 54 17:09:12 -367.284449 0.000000
BFGS: 55 17:09:34 -367.284449 0.000000
BFGS: 56 17:09:57 -367.284449 0.000000
BFGS: 57 17:10:20 -367.284449 0.000000
Minimization converged after 57 steps.
Maximum force component: 9.681392674705295e-09 eV/Angstrom
Maximum stress component: 2.9080867091444407e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.92134164e-36 0.00000000e+00 3.18156227e-01]
[7.30407437e-36 9.51126602e-36 8.18156227e-01]
[0.00000000e+00 0.00000000e+00 6.81843773e-01]
[7.88843182e-36 0.00000000e+00 1.81843773e-01]
[3.33333333e-01 6.66666667e-01 3.19595914e-01]
[6.66666667e-01 3.33333333e-01 8.19595914e-01]
[6.66666667e-01 3.33333333e-01 6.80404086e-01]
[3.33333333e-01 6.66666667e-01 1.80404086e-01]
[5.33838583e-01 6.76771664e-02 2.50000000e-01]
[9.32322834e-01 4.66161417e-01 2.50000000e-01]
[5.33838583e-01 4.66161417e-01 2.50000000e-01]
[4.66161417e-01 9.32322834e-01 7.50000000e-01]
[6.76771664e-02 5.33838583e-01 7.50000000e-01]
[4.66161417e-01 5.33838583e-01 7.50000000e-01]
[7.97738064e-01 5.95476129e-01 2.50000000e-01]
[4.04523871e-01 2.02261936e-01 2.50000000e-01]
[7.97738064e-01 2.02261936e-01 2.50000000e-01]
[2.02261936e-01 4.04523871e-01 7.50000000e-01]
[5.95476129e-01 7.97738064e-01 7.50000000e-01]
[2.02261936e-01 7.97738064e-01 7.50000000e-01]
[5.42937427e-01 8.58748546e-02 6.35750129e-01]
[9.14125145e-01 4.57062573e-01 6.35750129e-01]
[5.42937427e-01 4.57062573e-01 6.35750129e-01]
[4.57062573e-01 9.14125145e-01 1.35750129e-01]
[8.58748546e-02 5.42937427e-01 1.35750129e-01]
[4.57062573e-01 5.42937427e-01 1.35750129e-01]
[8.58748546e-02 5.42937427e-01 3.64249871e-01]
[4.57062573e-01 9.14125145e-01 3.64249871e-01]
[4.57062573e-01 5.42937427e-01 3.64249871e-01]
[9.14125145e-01 4.57062573e-01 8.64249871e-01]
[5.42937427e-01 8.58748546e-02 8.64249871e-01]
[5.42937427e-01 4.57062573e-01 8.64249871e-01]
[8.75815696e-01 7.51631392e-01 1.38870967e-01]
[2.48368608e-01 1.24184304e-01 1.38870967e-01]
[8.75815696e-01 1.24184304e-01 1.38870967e-01]
[1.24184304e-01 2.48368608e-01 6.38870967e-01]
[7.51631392e-01 8.75815696e-01 6.38870967e-01]
[1.24184304e-01 8.75815696e-01 6.38870967e-01]
[7.51631392e-01 8.75815696e-01 8.61129033e-01]
[1.24184304e-01 2.48368608e-01 8.61129033e-01]
[1.24184304e-01 8.75815696e-01 8.61129033e-01]
[2.48368608e-01 1.24184304e-01 3.61129033e-01]
[8.75815696e-01 7.51631392e-01 3.61129033e-01]
[8.75815696e-01 1.24184304e-01 3.61129033e-01]
[2.80259579e-01 9.50352659e-01 6.48351607e-02]
[4.96473408e-02 3.29906920e-01 6.48351607e-02]
[6.70093080e-01 7.19740421e-01 6.48351607e-02]
[7.19740421e-01 4.96473408e-02 5.64835161e-01]
[9.50352659e-01 6.70093080e-01 5.64835161e-01]
[3.29906920e-01 2.80259579e-01 5.64835161e-01]
[9.50352659e-01 2.80259579e-01 9.35164839e-01]
[3.29906920e-01 4.96473408e-02 9.35164839e-01]
[7.19740421e-01 6.70093080e-01 9.35164839e-01]
[4.96473408e-02 7.19740421e-01 4.35164839e-01]
[6.70093080e-01 9.50352659e-01 4.35164839e-01]
[2.80259579e-01 3.29906920e-01 4.35164839e-01]
[7.19740421e-01 4.96473408e-02 9.35164839e-01]
[9.50352659e-01 6.70093080e-01 9.35164839e-01]
[3.29906920e-01 2.80259579e-01 9.35164839e-01]
[2.80259579e-01 9.50352659e-01 4.35164839e-01]
[4.96473408e-02 3.29906920e-01 4.35164839e-01]
[6.70093080e-01 7.19740421e-01 4.35164839e-01]
[4.96473408e-02 7.19740421e-01 6.48351607e-02]
[6.70093080e-01 9.50352659e-01 6.48351607e-02]
[2.80259579e-01 3.29906920e-01 6.48351607e-02]
[9.50352659e-01 2.80259579e-01 5.64835161e-01]
[3.29906920e-01 4.96473408e-02 5.64835161e-01]
[7.19740421e-01 6.70093080e-01 5.64835161e-01]]
cellpar = Cell([[10.398878207079832, -3.877308869636575e-19, 4.301231621428536e-40], [-5.199439103539916, 9.005692698191524, 4.515560075045204e-38], [3.6359341092742407e-37, 1.9246611864008686e-37, 17.06341103926247]])
forces = [[-2.05081712e-30 -1.09124447e-46 -9.68139267e-09]
[-9.39957846e-31 -7.40024885e-31 -9.68139267e-09]
[-1.70901427e-31 1.48004977e-30 9.68139267e-09]
[-7.79737759e-31 7.58525507e-31 9.68139267e-09]
[-1.02540856e-30 -1.49047713e-47 -1.32479748e-09]
[ 8.54507133e-31 -5.92019908e-31 -1.32479748e-09]
[ 1.36721141e-30 -5.92019908e-31 1.32479748e-09]
[-3.41802853e-31 5.92019908e-31 1.32479748e-09]
[ 8.19029557e-26 2.77952844e-09 2.80430372e-31]
[-2.40714224e-09 -1.38976422e-09 -2.80430372e-31]
[ 2.40714224e-09 -1.38976422e-09 -6.90206413e-48]
[-8.19029557e-26 -2.77952844e-09 -6.48495236e-31]
[ 2.40714224e-09 1.38976422e-09 -1.40215186e-31]
[-2.40714224e-09 1.38976422e-09 -5.60860745e-31]
[ 1.82873972e-25 -1.01331363e-09 -1.12172149e-30]
[ 8.77555348e-10 5.06656816e-10 1.40215186e-31]
[-8.77555348e-10 5.06656816e-10 1.68258223e-30]
[-2.19070374e-25 1.01331363e-09 -7.01075931e-31]
[-8.77555348e-10 -5.06656816e-10 1.12172149e-30]
[ 8.77555348e-10 -5.06656816e-10 -5.60860745e-31]
[ 5.84569516e-25 2.32217790e-09 -9.77282878e-10]
[-2.01106505e-09 -1.16108895e-09 -9.77282878e-10]
[ 2.01106505e-09 -1.16108895e-09 -9.77282878e-10]
[-3.15764814e-25 -2.32217790e-09 -9.77282878e-10]
[ 2.01106505e-09 1.16108895e-09 -9.77282878e-10]
[-2.01106505e-09 1.16108895e-09 -9.77282878e-10]
[ 2.01106505e-09 1.16108895e-09 9.77282878e-10]
[-3.15764814e-25 -2.32217790e-09 9.77282878e-10]
[-2.01106505e-09 1.16108895e-09 9.77282878e-10]
[-2.01106505e-09 -1.16108895e-09 9.77282878e-10]
[ 4.69601129e-26 2.32217790e-09 9.77282878e-10]
[ 2.01106505e-09 -1.16108895e-09 9.77282878e-10]
[-8.92585347e-27 -6.86804632e-10 -2.41475388e-09]
[ 5.94790258e-10 3.43402316e-10 -2.41475388e-09]
[-5.94790258e-10 3.43402316e-10 -2.41475388e-09]
[ 8.92585347e-27 6.86804632e-10 -2.41475388e-09]
[-5.94790258e-10 -3.43402316e-10 -2.41475388e-09]
[ 5.94790258e-10 -3.43402316e-10 -2.41475388e-09]
[-5.94790258e-10 -3.43402316e-10 2.41475388e-09]
[ 8.92585347e-27 6.86804632e-10 2.41475388e-09]
[ 5.94790258e-10 -3.43402316e-10 2.41475388e-09]
[ 5.94790258e-10 3.43402316e-10 2.41475388e-09]
[-7.61270288e-26 -6.86804632e-10 2.41475388e-09]
[-5.94790258e-10 3.43402316e-10 2.41475388e-09]
[ 1.17115093e-09 5.46099703e-09 -1.02654097e-09]
[-5.31493763e-09 -1.71625206e-09 -1.02654097e-09]
[ 4.14378669e-09 -3.74474498e-09 -1.02654097e-09]
[-1.17115093e-09 -5.46099703e-09 -1.02654097e-09]
[ 5.31493763e-09 1.71625206e-09 -1.02654097e-09]
[-4.14378669e-09 3.74474498e-09 -1.02654097e-09]
[ 4.14378669e-09 3.74474498e-09 1.02654097e-09]
[ 1.17115093e-09 -5.46099703e-09 1.02654097e-09]
[-5.31493763e-09 1.71625206e-09 1.02654097e-09]
[-4.14378669e-09 -3.74474498e-09 1.02654097e-09]
[-1.17115093e-09 5.46099703e-09 1.02654097e-09]
[ 5.31493763e-09 -1.71625206e-09 1.02654097e-09]
[-1.17115093e-09 -5.46099703e-09 1.02654097e-09]
[ 5.31493763e-09 1.71625206e-09 1.02654097e-09]
[-4.14378669e-09 3.74474498e-09 1.02654097e-09]
[ 1.17115093e-09 5.46099703e-09 1.02654097e-09]
[-5.31493763e-09 -1.71625206e-09 1.02654097e-09]
[ 4.14378669e-09 -3.74474498e-09 1.02654097e-09]
[-4.14378669e-09 -3.74474498e-09 -1.02654097e-09]
[-1.17115093e-09 5.46099703e-09 -1.02654097e-09]
[ 5.31493763e-09 -1.71625206e-09 -1.02654097e-09]
[ 4.14378669e-09 3.74474498e-09 -1.02654097e-09]
[ 1.17115093e-09 -5.46099703e-09 -1.02654097e-09]
[-5.31493763e-09 1.71625206e-09 -1.02654097e-09]]
stress = [-2.90808671e-11 -2.90808671e-11 1.30416964e-11 -7.70031899e-33
-1.87897808e-48 -8.29320348e-27]
energy per atom = -3.301100902285695
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0