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 17:28:11      -20.486797         0.103051
BFGS:    1 17:28:21      -20.486949         0.093340
BFGS:    2 17:28:37      -20.487591         0.049811
BFGS:    3 17:28:45      -20.487685         0.053168
BFGS:    4 17:28:53      -20.488067         0.045455
BFGS:    5 17:29:00      -20.488215         0.023606
BFGS:    6 17:29:08      -20.488264         0.004513
BFGS:    7 17:29:16      -20.488266         0.000375
BFGS:    8 17:29:23      -20.488266         0.000023
BFGS:    9 17:29:31      -20.488266         0.000001
BFGS:   10 17:29:39      -20.488266         0.000000
Minimization converged after 10 steps.
Maximum force component: 1.70956241456512e-31 eV/Angstrom
Maximum stress component: 5.893893703963092e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 3.36713818e-33 2.71260764e-32]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 5.73880789e-34 7.50000000e-01]]
cellpar =  Cell([[4.824214975334612, -1.7677894988451662e-37, 1.792744049006436e-40], [-1.855915602049099e-37, 4.824214975334613, 1.956752236510445e-19], [-6.658086709753989e-38, 1.0662310110638737e-19, 2.6250885290914283]])
forces =  [[-5.94630405e-32 -3.71644003e-32  9.70701428e-32]
 [-1.07776761e-31 -5.57466005e-33 -6.47134285e-32]
 [ 1.46799381e-31  2.22986402e-32  9.04456254e-52]
 [ 5.94630405e-32 -1.70956241e-31 -6.93416462e-51]]
stress =  [ 4.28152841e-10  4.28152841e-10  5.89389370e-10 -1.04048297e-26
  6.43304651e-48  2.49991659e-63]
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