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 02:39:04 -367.239973 0.1786
BFGS: 1 02:41:23 -367.253217 0.1468
BFGS: 2 02:44:25 -367.277030 0.0636
BFGS: 3 02:46:55 -367.277933 0.0547
BFGS: 4 02:49:21 -367.280278 0.0299
BFGS: 5 02:51:38 -367.280528 0.0311
BFGS: 6 02:53:53 -367.281270 0.0271
BFGS: 7 02:56:37 -367.281502 0.0257
BFGS: 8 02:59:16 -367.281674 0.0248
BFGS: 9 03:01:45 -367.281823 0.0238
BFGS: 10 03:04:02 -367.282013 0.0221
BFGS: 11 03:06:14 -367.282136 0.0206
BFGS: 12 03:08:21 -367.282205 0.0197
BFGS: 13 03:10:40 -367.282264 0.0191
BFGS: 14 03:12:55 -367.282364 0.0179
BFGS: 15 03:15:20 -367.282532 0.0266
BFGS: 16 03:17:50 -367.282776 0.0373
BFGS: 17 03:20:14 -367.283053 0.0352
BFGS: 18 03:22:42 -367.283300 0.0197
BFGS: 19 03:25:11 -367.283479 0.0196
BFGS: 20 03:27:40 -367.283589 0.0186
BFGS: 21 03:30:07 -367.283658 0.0176
BFGS: 22 03:32:33 -367.283715 0.0171
BFGS: 23 03:35:02 -367.283770 0.0171
BFGS: 24 03:37:17 -367.283811 0.0176
BFGS: 25 03:39:30 -367.283834 0.0180
BFGS: 26 03:42:19 -367.283850 0.0181
BFGS: 27 03:44:48 -367.283874 0.0179
BFGS: 28 03:46:55 -367.283922 0.0170
BFGS: 29 03:49:14 -367.284007 0.0147
BFGS: 30 03:52:01 -367.284134 0.0105
BFGS: 31 03:54:54 -367.284270 0.0098
BFGS: 32 03:57:01 -367.284369 0.0078
BFGS: 33 03:59:03 -367.284420 0.0069
BFGS: 34 04:00:51 -367.284439 0.0034
BFGS: 35 04:03:09 -367.284444 0.0019
BFGS: 36 04:05:13 -367.284446 0.0013
BFGS: 37 04:07:28 -367.284447 0.0011
BFGS: 38 04:09:27 -367.284448 0.0009
BFGS: 39 04:11:16 -367.284448 0.0006
BFGS: 40 04:13:23 -367.284449 0.0004
BFGS: 41 04:15:05 -367.284449 0.0003
BFGS: 42 04:16:52 -367.284449 0.0002
BFGS: 43 04:18:31 -367.284449 0.0001
BFGS: 44 04:20:10 -367.284449 0.0000
BFGS: 45 04:21:40 -367.284449 0.0000
BFGS: 46 04:23:13 -367.284449 0.0000
BFGS: 47 04:24:54 -367.284449 0.0000
BFGS: 48 04:26:35 -367.284449 0.0000
BFGS: 49 04:28:11 -367.284449 0.0000
BFGS: 50 04:29:52 -367.284449 0.0000
BFGS: 51 04:31:31 -367.284449 0.0000
BFGS: 52 04:33:13 -367.284449 0.0000
BFGS: 53 04:34:50 -367.284449 0.0000
BFGS: 54 04:36:27 -367.284449 0.0000
BFGS: 55 04:37:41 -367.284449 0.0000
BFGS: 56 04:38:53 -367.284449 0.0000
BFGS: 57 04:39:58 -367.284449 0.0000
Minimization converged after 57 steps.
Maximum force component: 9.681435283090038e-09 eV/Angstrom
Maximum stress component: 2.908048316180359e-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 = [[1.32469621e-36 0.00000000e+00 3.18156227e-01]
[1.20099909e-35 5.35979260e-36 8.18156227e-01]
[0.00000000e+00 0.00000000e+00 6.81843773e-01]
[3.18477507e-36 4.61312112e-36 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([[10.398878207079845, 1.3057922304350552e-18, 1.5658778314716018e-39], [-5.199439103539922, 9.005692698191508, -1.801347001658165e-38], [-4.521843192317165e-37, 6.539496517661901e-37, 17.06341103926247]])
forces = [[ 1.53811284e-30 -1.48004977e-30 -9.68143528e-09]
[-2.47807069e-30 1.48004977e-31 -9.68143528e-09]
[-8.54507133e-31 8.88029862e-31 9.68143528e-09]
[ 7.69056420e-31 4.44014931e-31 9.68143528e-09]
[-8.54507133e-32 -7.40024885e-31 -1.32479991e-09]
[-1.70901427e-31 2.96009954e-31 -1.32479991e-09]
[-8.54507133e-32 -4.44014931e-31 1.32479991e-09]
[ 1.02540856e-30 5.92019908e-31 1.32479991e-09]
[ 6.11601239e-25 2.77946660e-09 -9.81506304e-31]
[-2.40708868e-09 -1.38973330e-09 4.90753152e-31]
[ 2.40708868e-09 -1.38973330e-09 -5.60860745e-31]
[-6.11601239e-25 -2.77946660e-09 5.60860745e-31]
[ 2.40708868e-09 1.38973330e-09 -1.12172149e-30]
[-2.40708868e-09 1.38973330e-09 2.80430372e-31]
[-3.47331911e-27 -1.01327575e-09 -7.01075931e-31]
[ 8.77522537e-10 5.06637873e-10 3.15484169e-31]
[-8.77522537e-10 5.06637873e-10 7.01075931e-31]
[ 3.47331911e-27 1.01327575e-09 4.20645559e-31]
[-8.77522537e-10 -5.06637873e-10 -4.55699355e-31]
[ 8.77522537e-10 -5.06637873e-10 2.80430372e-31]
[-7.66402467e-26 2.32216925e-09 -9.77261666e-10]
[-2.01105756e-09 -1.16108462e-09 -9.77261666e-10]
[ 2.01105756e-09 -1.16108462e-09 -9.77261666e-10]
[ 7.66402467e-26 -2.32216925e-09 -9.77261666e-10]
[ 2.01105756e-09 1.16108462e-09 -9.77261666e-10]
[-2.01105756e-09 1.16108462e-09 -9.77261666e-10]
[ 2.01105756e-09 1.16108462e-09 9.77261666e-10]
[ 7.66402467e-26 -2.32216925e-09 9.77261666e-10]
[-2.01105756e-09 1.16108462e-09 9.77261666e-10]
[-2.01105756e-09 -1.16108462e-09 9.77261666e-10]
[-7.66402467e-26 2.32216925e-09 9.77261666e-10]
[ 2.01105756e-09 -1.16108462e-09 9.77261666e-10]
[ 2.49196450e-26 -6.86856915e-10 -2.41470719e-09]
[ 5.94835537e-10 3.43428458e-10 -2.41470719e-09]
[-5.94835537e-10 3.43428458e-10 -2.41470719e-09]
[-2.49196450e-26 6.86856915e-10 -2.41470719e-09]
[-5.94835537e-10 -3.43428458e-10 -2.41470719e-09]
[ 5.94835537e-10 -3.43428458e-10 -2.41470719e-09]
[-5.94835537e-10 -3.43428458e-10 2.41470719e-09]
[ 1.45679107e-25 6.86856915e-10 2.41470719e-09]
[ 5.94835537e-10 -3.43428458e-10 2.41470719e-09]
[ 5.94835537e-10 3.43428458e-10 2.41470719e-09]
[-7.84779316e-26 -6.86856915e-10 2.41470719e-09]
[-5.94835537e-10 3.43428458e-10 2.41470719e-09]
[ 1.17115531e-09 5.46098171e-09 -1.02653470e-09]
[-5.31492655e-09 -1.71624061e-09 -1.02653470e-09]
[ 4.14377124e-09 -3.74474110e-09 -1.02653470e-09]
[-1.17115531e-09 -5.46098171e-09 -1.02653470e-09]
[ 5.31492655e-09 1.71624061e-09 -1.02653470e-09]
[-4.14377124e-09 3.74474110e-09 -1.02653470e-09]
[ 4.14377124e-09 3.74474110e-09 1.02653470e-09]
[ 1.17115531e-09 -5.46098171e-09 1.02653470e-09]
[-5.31492655e-09 1.71624061e-09 1.02653470e-09]
[-4.14377124e-09 -3.74474110e-09 1.02653470e-09]
[-1.17115531e-09 5.46098171e-09 1.02653470e-09]
[ 5.31492655e-09 -1.71624061e-09 1.02653470e-09]
[-1.17115531e-09 -5.46098171e-09 1.02653470e-09]
[ 5.31492655e-09 1.71624061e-09 1.02653470e-09]
[-4.14377124e-09 3.74474110e-09 1.02653470e-09]
[ 1.17115531e-09 5.46098171e-09 1.02653470e-09]
[-5.31492655e-09 -1.71624061e-09 1.02653470e-09]
[ 4.14377124e-09 -3.74474110e-09 1.02653470e-09]
[-4.14377124e-09 -3.74474110e-09 -1.02653470e-09]
[-1.17115531e-09 5.46098171e-09 -1.02653470e-09]
[ 5.31492655e-09 -1.71624061e-09 -1.02653470e-09]
[ 4.14377124e-09 3.74474110e-09 -1.02653470e-09]
[ 1.17115531e-09 -5.46098171e-09 -1.02653470e-09]
[-5.31492655e-09 1.71624061e-09 -1.02653470e-09]]
stress = [-2.90804832e-11 -2.90804832e-11 1.30429909e-11 8.55590999e-33
2.96385416e-33 6.32621522e-27]
energy per atom = -3.3011009022856883
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0