element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6864', '1.708383']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:34:43       -9.749701        0.1024
BFGS:    1 13:36:13       -9.750080        0.0929
BFGS:    2 13:37:27       -9.755357        0.4109
BFGS:    3 13:38:27       -9.757951        0.4445
BFGS:    4 13:39:26       -9.776578        0.3315
BFGS:    5 13:40:26       -9.791800        0.2409
BFGS:    6 13:41:26       -9.808050        0.2948
BFGS:    7 13:42:17       -9.835971        0.6663
BFGS:    8 13:43:07       -9.889866        1.3502
BFGS:    9 13:43:57       -9.974937        1.9661
BFGS:   10 13:44:43      -10.074506        1.8935
BFGS:   11 13:45:30      -10.149824        1.0070
BFGS:   12 13:46:19      -10.179414        0.2261
BFGS:   13 13:47:04      -10.180362        0.0631
BFGS:   14 13:47:49      -10.180454        0.0076
BFGS:   15 13:48:32      -10.180456        0.0011
BFGS:   16 13:49:15      -10.180456        0.0000
BFGS:   17 13:50:00      -10.180456        0.0000
BFGS:   18 13:50:45      -10.180456        0.0000
Minimization converged after 18 steps.
Maximum force component: 4.7288453697744773e-32 eV/Angstrom
Maximum stress component: 9.245595918026991e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.5576634331226025, 1.4539619881362582e-18, 1.0713926237207875e-36], [-1.2788317165613012, 2.215001507414697, 1.604753142777097e-36], [-2.9125523993962124e-36, -1.8368549325963968e-35, 5.732960436131407]])
forces =  [[-2.62713632e-32 -9.10066716e-33  2.35547310e-32]
 [-4.72884537e-32  2.73020015e-32 -2.35547310e-32]]
stress =  [ 1.21199830e-11  1.21199830e-11 -9.24559592e-11 -2.26487519e-33
  5.60411271e-34 -1.98129419e-27]
energy per atom =  -2.990086917518056
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0