element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
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 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:50:59      -21.772781        0.2891
BFGS:    1 11:53:44      -21.774181        0.2470
BFGS:    2 11:56:00      -21.777196        0.0772
BFGS:    3 11:58:06      -21.777535        0.0617
BFGS:    4 12:00:12      -21.778003        0.0361
BFGS:    5 12:02:23      -21.778044        0.0338
BFGS:    6 12:04:34      -21.778229        0.0100
BFGS:    7 12:06:45      -21.778239        0.0033
BFGS:    8 12:08:50      -21.778240        0.0001
BFGS:    9 12:10:48      -21.778240        0.0000
BFGS:   10 12:12:46      -21.778240        0.0000
BFGS:   11 12:14:42      -21.778240        0.0000
Minimization converged after 11 steps.
Maximum force component: 2.5819462468477832e-09 eV/Angstrom
Maximum stress component: 5.3179931601668743e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.56279795]
 [0.66666666 0.33333334 0.06279795]
 [0.66666666 0.33333334 0.43720205]
 [0.33333333 0.66666667 0.93720205]]
cellpar =  Cell([[3.8487546963513037, -2.5517739779541373e-19, -5.98991647804281e-38], [-1.9243773481756519, 3.3331193399748926, -4.1017603352814217e-38], [4.836244583411758e-38, 4.307163207490835e-37, 6.303080829449294]])
forces =  [[-1.98108257e-47 -1.76435368e-46 -2.58194625e-09]
 [-7.90659405e-33 -1.76434844e-46 -2.58194625e-09]
 [ 1.98108257e-47  1.76435368e-46  2.58194625e-09]
 [ 3.16263762e-32  1.76433271e-46  2.58194625e-09]]
stress =  [ 5.31799316e-11  5.31799316e-11 -3.62342818e-11  9.38721365e-33
  1.62591310e-32 -3.04208662e-26]
energy per atom =  -3.3444190528701014
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0