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 13:29:49      -83.460407        0.1772
BFGS:    1 13:32:16      -83.461788        0.1780
BFGS:    2 13:34:13      -83.490730        0.1890
BFGS:    3 13:36:07      -83.520961        0.1815
BFGS:    4 13:38:02      -83.548576        0.1475
BFGS:    5 13:40:05      -83.568434        0.0810
BFGS:    6 13:41:58      -83.574523        0.0217
BFGS:    7 13:43:37      -83.574755        0.0089
BFGS:    8 13:45:16      -83.574775        0.0080
BFGS:    9 13:46:38      -83.574832        0.0063
BFGS:   10 13:47:52      -83.574890        0.0068
BFGS:   11 13:49:00      -83.574932        0.0037
BFGS:   12 13:50:08      -83.574941        0.0008
BFGS:   13 13:51:17      -83.574942        0.0001
BFGS:   14 13:52:24      -83.574942        0.0000
BFGS:   15 13:53:35      -83.574942        0.0000
BFGS:   16 13:54:44      -83.574942        0.0000
BFGS:   17 13:55:52      -83.574942        0.0000
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, -5.5301248893522016e-39, 0.0], [-2.034557341552527e-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 -1.11380916e-65]
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