element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si']
representative atom coordinates = [[0.25 0. 0.5 ]]
spacegroup = 229
cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
Step Time Energy fmax
BFGS: 0 16:35:33 -64.436219 0.030918
BFGS: 1 16:35:40 -64.436177 0.032814
BFGS: 2 16:35:53 -64.435049 0.065528
BFGS: 3 16:36:00 -64.430542 0.130499
BFGS: 4 16:36:06 -64.412555 0.258814
BFGS: 5 16:36:12 -64.358458 0.461190
BFGS: 6 16:36:18 -64.274607 0.655354
BFGS: 7 16:36:24 -64.162335 0.839833
BFGS: 8 16:36:30 -64.023247 1.012509
BFGS: 9 16:36:36 -63.859291 1.171016
BFGS: 10 16:36:43 -63.672761 1.313169
BFGS: 11 16:36:49 -63.466240 1.437343
BFGS: 12 16:36:55 -63.242498 1.542742
BFGS: 13 16:37:01 -63.004351 1.629508
BFGS: 14 16:37:07 -62.754526 1.698699
BFGS: 15 16:37:13 -62.495530 1.752139
BFGS: 16 16:37:20 -62.229553 1.792213
BFGS: 17 16:37:27 -61.958398 1.821641
BFGS: 18 16:37:32 -61.683451 1.843266
BFGS: 19 16:37:38 -61.405669 1.859875
BFGS: 20 16:37:44 -61.125610 1.874042
BFGS: 21 16:37:50 -60.843466 1.887998
BFGS: 22 16:37:56 -60.559132 1.903500
BFGS: 23 16:38:03 -60.272279 1.921718
BFGS: 24 16:38:08 -59.982454 1.943157
BFGS: 25 16:38:14 -59.689178 1.967651
BFGS: 26 16:38:20 -59.392040 1.994518
BFGS: 27 16:38:26 -59.090747 2.022927
BFGS: 28 16:38:32 -58.785108 2.052458
BFGS: 29 16:38:38 -58.474927 2.083673
BFGS: 30 16:38:45 -58.159841 2.118195
BFGS: 31 16:38:51 -57.839219 2.157616
BFGS: 32 16:38:57 -57.512353 2.200909
BFGS: 33 16:39:03 -57.179064 2.241675
BFGS: 34 16:39:09 -56.840531 2.268891
BFGS: 35 16:39:15 -56.499528 2.273880
BFGS: 36 16:39:21 -56.159395 2.258700
BFGS: 37 16:39:27 -55.822301 2.235867
BFGS: 38 16:39:33 -55.488342 2.218601
BFGS: 39 16:39:40 -55.156155 2.212353
BFGS: 40 16:39:46 -54.824223 2.214230
BFGS: 41 16:39:52 -54.491839 2.217047
BFGS: 42 16:39:58 -54.159453 2.213019
BFGS: 43 16:40:04 -53.828611 2.195489
BFGS: 44 16:40:10 -53.501740 2.159334
BFGS: 45 16:40:16 -53.181922 2.100991
BFGS: 46 16:40:22 -52.872651 2.018540
BFGS: 47 16:40:28 -52.577572 1.911935
BFGS: 48 16:40:34 -52.300181 1.783190
BFGS: 49 16:40:40 -52.043529 1.636147
BFGS: 50 16:40:45 -51.810045 1.474984
BFGS: 51 16:40:51 -51.601509 1.304309
BFGS: 52 16:40:57 -51.418987 1.128907
BFGS: 53 16:41:02 -51.262861 0.952982
BFGS: 54 16:41:08 -51.132961 0.779650
BFGS: 55 16:41:14 -51.028740 0.610804
BFGS: 56 16:41:20 -50.949450 0.447344
BFGS: 57 16:41:25 -50.894250 0.289634
BFGS: 58 16:41:30 -50.862256 0.137991
BFGS: 59 16:41:36 -50.852511 0.005782
BFGS: 60 16:41:41 -50.852493 0.000137
BFGS: 61 16:41:45 -50.852493 0.000000
BFGS: 62 16:41:50 -50.852493 0.000000
Minimization converged after 62 steps.
Maximum force component: 3.108418745917484e-16 eV/Angstrom
Maximum stress component: 1.0074562014546377e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 7.79451357e-33 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 1.48466925e-33]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[2.48588691e-34 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 2.50000000e-01 5.00000000e-01]
[5.26839670e-34 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 5.00000000e-01 0.00000000e+00]
[7.50000000e-01 5.00000000e-01 7.42334626e-34]
[5.00000000e-01 4.82517507e-33 7.50000000e-01]
[5.00000000e-01 2.78375485e-33 2.50000000e-01]]
cellpar = Cell([[8.302153245153624, 2.1517603952153933e-32, 1.5289099464606687e-32], [2.1717651693818e-32, 8.302153245153624, -3.3608881623366366e-17], [-1.348883797997099e-32, -3.3608881623366446e-17, 8.302153245153624]])
forces = [[ 8.40113175e-18 5.25070734e-19 -4.50060629e-19]
[-1.32017785e-17 3.00040419e-19 3.75050524e-19]
[-3.00040419e-19 2.55634437e-16 7.50101049e-19]
[-6.55974786e-49 -2.50833791e-16 -1.12515157e-19]
[ 6.00080839e-19 -4.50060629e-19 -2.31631204e-16]
[ 3.00040419e-19 3.75050524e-19 3.10841875e-16]
[-6.24579686e-49 -2.38832174e-16 -1.12515157e-19]
[-3.00040419e-19 1.95626354e-16 7.50101049e-19]
[ 4.80064671e-18 3.00040419e-19 3.75050524e-19]
[ 3.60048503e-17 5.25070734e-19 -4.50060629e-19]
[ 6.00080839e-19 -4.50060629e-19 -1.92025868e-16]
[ 3.00040419e-19 3.75050524e-19 2.64035569e-16]]
stress = [-1.00745620e-13 -1.00745620e-13 -1.00745620e-13 8.38933448e-21
4.19466724e-21 5.10488816e-38]
energy per atom = 1.0156339117976738
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0