element(s):
['Si']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.6881', '0.57703982', '0.8213634']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.8213634 0.8213634 0.       ]]
spacegroup =  139
cell =  [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:35:00      -42.676070         0.335229
BFGS:    1 16:35:19      -42.682092         0.300545
BFGS:    2 16:35:42      -42.695161         0.166606
BFGS:    3 16:36:00      -42.697314         0.144480
BFGS:    4 16:36:18      -42.705068         0.058185
BFGS:    5 16:36:36      -42.705618         0.040821
BFGS:    6 16:36:54      -42.705700         0.042025
BFGS:    7 16:37:13      -42.705751         0.041287
BFGS:    8 16:37:32      -42.705986         0.034699
BFGS:    9 16:37:51      -42.706272         0.027068
BFGS:   10 16:38:08      -42.706557         0.020550
BFGS:   11 16:38:27      -42.706652         0.007104
BFGS:   12 16:38:46      -42.706663         0.000880
BFGS:   13 16:39:04      -42.706663         0.000086
BFGS:   14 16:39:23      -42.706663         0.000006
BFGS:   15 16:39:42      -42.706663         0.000000
BFGS:   16 16:40:00      -42.706663         0.000000
Minimization converged after 16 steps.
Maximum force component: 1.4653333806055983e-09 eV/Angstrom
Maximum stress component: 4.4877316986289236e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.82148145 0.82148145 0.        ]
 [0.17851855 0.17851855 0.        ]
 [0.17851855 0.82148145 0.        ]
 [0.82148145 0.17851855 0.        ]
 [0.32148145 0.32148145 0.5       ]
 [0.67851855 0.67851855 0.5       ]
 [0.67851855 0.32148145 0.5       ]
 [0.32148145 0.67851855 0.5       ]]
cellpar =  Cell([[6.619914807702136, 6.8560029276867696e-37, -5.272539725936764e-35], [1.646583279748877e-37, 6.619914807702137, -5.227545862159844e-19], [-3.6773705694430525e-33, -2.9472112021791556e-19, 3.8525541756756176]])
forces =  [[-1.46533338e-09 -1.46533338e-09  1.15522985e-28]
 [ 1.46533338e-09  1.46533338e-09 -1.15143094e-28]
 [ 1.46533338e-09 -1.46533338e-09  1.15143094e-28]
 [-1.46533338e-09  1.46533338e-09 -1.15534857e-28]
 [-1.46533338e-09 -1.46533338e-09  1.15333040e-28]
 [ 1.46533338e-09  1.46533338e-09 -1.15333040e-28]
 [ 1.46533338e-09 -1.46533338e-09  1.15333040e-28]
 [-1.46533338e-09  1.46533338e-09 -1.15428013e-28]]
stress =  [-3.00924383e-11 -3.00924383e-11 -4.48773170e-11  3.84064615e-27
  9.66605585e-34 -6.24533709e-50]
energy per atom =  -3.2381918771113476
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0