element(s):
['Si']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.657', '0.10135586']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.10135586 0.10135586 0.10135586]]
spacegroup =  206
cell =  [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:41:32      -83.460407         0.177183
BFGS:    1 15:41:43      -83.461788         0.178048
BFGS:    2 15:41:59      -83.490730         0.189031
BFGS:    3 15:42:08      -83.520961         0.181535
BFGS:    4 15:42:17      -83.548576         0.147499
BFGS:    5 15:42:23      -83.568434         0.081003
BFGS:    6 15:42:30      -83.574523         0.021666
BFGS:    7 15:42:34      -83.574755         0.008908
BFGS:    8 15:42:43      -83.574775         0.008024
BFGS:    9 15:42:52      -83.574832         0.006340
BFGS:   10 15:42:58      -83.574890         0.006790
BFGS:   11 15:43:06      -83.574932         0.003691
BFGS:   12 15:43:15      -83.574941         0.000809
BFGS:   13 15:43:24      -83.574942         0.000076
BFGS:   14 15:43:31      -83.574942         0.000006
BFGS:   15 15:43:40      -83.574942         0.000001
BFGS:   16 15:43:49      -83.574942         0.000000
BFGS:   17 15:43:59      -83.574942         0.000000
Minimization converged after 17 steps.
Maximum force component: 4.763156290762529e-11 eV/Angstrom
Maximum stress component: 3.4158350084074137e-12 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']
basis =  [[0.10324746 0.10324746 0.10324746]
 [0.39675254 0.89675254 0.60324746]
 [0.89675254 0.60324746 0.39675254]
 [0.60324746 0.39675254 0.89675254]
 [0.60324746 0.60324746 0.60324746]
 [0.89675254 0.39675254 0.10324746]
 [0.39675254 0.10324746 0.89675254]
 [0.10324746 0.89675254 0.39675254]
 [0.89675254 0.89675254 0.89675254]
 [0.60324746 0.10324746 0.39675254]
 [0.10324746 0.39675254 0.60324746]
 [0.39675254 0.60324746 0.10324746]
 [0.39675254 0.39675254 0.39675254]
 [0.10324746 0.60324746 0.89675254]
 [0.60324746 0.89675254 0.10324746]
 [0.89675254 0.10324746 0.60324746]]
cellpar =  Cell([[6.556534046203714, 3.6904370949215826e-38, 0.0], [-1.7182250073117736e-37, 6.556534046203714, 0.0], [0.0, 0.0, 6.556534046203714]])
forces =  [[ 4.76315629e-11  4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11 -4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11  4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11 -4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11  4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11 -4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11  4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11 -4.76315629e-11 -4.76315629e-11]
 [-4.76315629e-11 -4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11  4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11 -4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11  4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11 -4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11  4.76315629e-11 -4.76315629e-11]
 [ 4.76315629e-11 -4.76315629e-11  4.76315629e-11]
 [-4.76315629e-11  4.76315629e-11  4.76315629e-11]]
stress =  [ 3.41583501e-12  3.41583501e-12  3.41583501e-12  0.00000000e+00
  0.00000000e+00 -6.81866666e-66]
energy per atom =  -3.123292879683163
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0