element(s):
['Si']
AFLOW prototype label:
A_tI4_141_a
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:
['4.8146', '0.54949529']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  141
cell =  [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:50:57      -20.486797        0.1031
BFGS:    1 11:53:39      -20.486949        0.0933
BFGS:    2 11:55:49      -20.487591        0.0498
BFGS:    3 11:57:47      -20.487685        0.0532
BFGS:    4 11:59:44      -20.488067        0.0455
BFGS:    5 12:01:42      -20.488215        0.0236
BFGS:    6 12:03:39      -20.488264        0.0045
BFGS:    7 12:05:36      -20.488266        0.0004
BFGS:    8 12:07:34      -20.488266        0.0000
BFGS:    9 12:09:28      -20.488266        0.0000
BFGS:   10 12:11:21      -20.488266        0.0000
Minimization converged after 10 steps.
Maximum force component: 2.0812064177314395e-31 eV/Angstrom
Maximum stress component: 5.893927004938459e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 4.62223187e-33]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.20502904e-33 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.82421497533459, -3.7128332902396215e-37, -3.5040307751408375e-40], [1.5688706768313514e-37, 4.824214975334588, -2.1088521274518317e-17], [-3.293759687957879e-38, -1.1505804060915689e-17, 2.6250885290914527]])
forces =  [[-5.94630405e-32 -4.45972804e-32 -3.23567143e-32]
 [-1.18926081e-31  4.27390604e-32 -4.85350714e-32]
 [-2.97315203e-32 -2.08120642e-31  9.09776327e-49]
 [-2.82321524e-69 -7.43288006e-32  3.23567143e-32]]
stress =  [ 4.28151143e-10  4.28151143e-10  5.89392700e-10  3.77334698e-27
  3.18239848e-48 -8.71878973e-64]
energy per atom =  -3.0219255299029726
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0