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_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_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 15:35:06      -63.288850         0.165121
BFGS:    1 15:35:15      -63.290007         0.161830
BFGS:    2 15:35:28      -63.308671         0.084220
BFGS:    3 15:35:32      -63.314181         0.015165
BFGS:    4 15:35:37      -63.314333         0.001774
BFGS:    5 15:35:38      -63.314335         0.000033
BFGS:    6 15:35:45      -63.314335         0.000000
BFGS:    7 15:35:51      -63.314335         0.000000
Minimization converged after 7 steps.
Maximum force component: 7.695212905796582e-30 eV/Angstrom
Maximum stress component: 1.1495718444401633e-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 7.26862824e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [1.93007601e-37 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [2.95832745e-37 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.57662659e-33 7.50000000e-01]
 [5.00000000e-01 3.64873600e-33 2.50000000e-01]]
cellpar =  Cell([[6.677110594338946, 1.9685709067546295e-32, 1.000430916980375e-32], [2.6459344085072434e-32, 6.677110594338946, -1.7939597767287582e-18], [1.4117722787043392e-32, -1.793959776728865e-18, 6.677110594338946]])
forces =  [[-1.98895877e-31 -5.52806536e-51  2.05754356e-32]
 [-3.29206969e-31  1.71461963e-33 -1.02877178e-32]
 [ 2.05754356e-32 -3.84074797e-31  1.03190553e-49]
 [-1.37169571e-32 -1.57745006e-30  3.42923926e-33]
 [-2.78240555e-63 -6.85847853e-33 -1.30311092e-30]
 [ 3.42923926e-33  6.85847853e-33  9.05319165e-31]
 [-6.85847853e-33  7.05051592e-30  1.71461963e-33]
 [-6.85847853e-33 -7.69521291e-30  2.06749645e-48]
 [ 2.74339141e-32 -1.84268845e-51  6.85847853e-33]
 [-6.30980024e-31  1.84268845e-51 -6.85847853e-33]
 [-3.42923926e-33 -5.14385889e-33  7.26998724e-30]
 [-1.61697472e-62  3.42923926e-33 -7.65406203e-30]]
stress =  [ 1.14957184e-13  1.14957184e-13  1.14957184e-13 -2.94649052e-29
 -1.84311342e-34  2.11384486e-50]
energy per atom =  -3.176053613053085
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0