element(s):
['Si']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.4673']
model name:
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:37:39      -43.339207         0.039762
BFGS:    1 19:39:06      -43.339137         0.041751
BFGS:    2 19:40:36      -43.336876         0.085219
BFGS:    3 19:41:45      -43.327668         0.179213
BFGS:    4 19:42:58      -43.290445         0.381270
BFGS:    5 19:44:06      -43.215358         0.619656
BFGS:    6 19:45:15      -43.105176         0.845908
BFGS:    7 19:46:26      -42.962892         1.046465
BFGS:    8 19:47:28      -42.792591         1.220332
BFGS:    9 19:48:27      -42.597751         1.374496
BFGS:   10 19:49:25      -42.381168         1.510174
BFGS:   11 19:50:23      -42.145615         1.627543
BFGS:   12 19:51:27      -41.893769         1.727656
BFGS:   13 19:52:32      -41.628097         1.812220
BFGS:   14 19:53:36      -41.350772         1.883417
BFGS:   15 19:54:41      -41.063615         1.943766
BFGS:   16 19:55:49      -40.768047         1.996018
BFGS:   17 19:56:52      -40.465071         2.043037
BFGS:   18 19:58:00      -40.155257         2.087634
BFGS:   19 19:59:06      -39.838773         2.132355
BFGS:   20 20:00:13      -39.515442         2.179217
BFGS:   21 20:01:19      -39.184840         2.229414
BFGS:   22 20:02:25      -38.846444         2.283031
BFGS:   23 20:03:33      -38.499821         2.338785
BFGS:   24 20:04:41      -38.144841         2.393850
BFGS:   25 20:05:46      -37.781918         2.443828
BFGS:   26 20:06:56      -37.412233         2.482958
BFGS:   27 20:08:02      -37.037903         2.504647
BFGS:   28 20:09:06      -36.662047         2.502194
BFGS:   29 20:10:09      -36.288762         2.469420
BFGS:   30 20:11:01      -35.923008         2.400939
BFGS:   31 20:11:55      -35.570491         2.292299
BFGS:   32 20:12:56      -35.237475         2.140644
BFGS:   33 20:13:55      -34.930441         1.946279
BFGS:   34 20:14:48      -34.655479         1.714323
BFGS:   35 20:15:47      -34.417523         1.454888
BFGS:   36 20:16:46      -34.219740         1.180874
BFGS:   37 20:17:42      -34.063379         0.904379
BFGS:   38 20:18:32      -33.948119         0.633898
BFGS:   39 20:19:26      -33.872678         0.373965
BFGS:   40 20:20:19      -33.835281         0.127010
BFGS:   41 20:21:06      -33.830184         0.005867
BFGS:   42 20:21:59      -33.830173         0.000112
BFGS:   43 20:22:46      -33.830172         0.000000
BFGS:   44 20:23:33      -33.830172         0.000000
Minimization converged after 44 steps.
Maximum force component: 8.56446800737908e-18 eV/Angstrom
Maximum stress component: 6.364108438602182e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[1.36807191e-32 0.00000000e+00 1.73392727e-33]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.770852119696933, -7.913997768841278e-33, -4.196497830316623e-33], [-5.3338398616235596e-33, 6.770852119696933, -3.025938749140748e-18], [4.154834074176167e-33, -3.0259387491407558e-18, 6.770852119696933]])
forces =  [[-2.20229177e-18 -1.71289360e-18  4.35870247e-19]
 [ 3.67048629e-18 -3.47166828e-18  7.34097258e-19]
 [-2.69168995e-18  5.13868080e-18  7.34097258e-19]
 [ 2.55404671e-18 -2.20229177e-18  9.78796344e-19]
 [-9.78796344e-19 -8.56446801e-18 -1.46819452e-18]
 [-4.75624320e-51  4.89398172e-18 -1.46819452e-18]
 [ 1.71289360e-18 -2.20229177e-18 -3.67048629e-19]
 [ 1.22349543e-18 -1.46819452e-18 -9.78796344e-19]]
stress =  [-6.36410844e-14 -6.36410844e-14 -6.36410844e-14 -3.15327867e-21
 -3.15327867e-21  2.50446655e-39]
energy per atom =  1.0245701123430422
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 
ERROR(@kim_property_modify): input value "Diamond" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.