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 11:50:59      -42.676070        0.3352
BFGS:    1 11:53:42      -42.682092        0.3005
BFGS:    2 11:55:57      -42.695161        0.1666
BFGS:    3 11:58:01      -42.697314        0.1445
BFGS:    4 12:00:02      -42.705068        0.0582
BFGS:    5 12:02:04      -42.705618        0.0408
BFGS:    6 12:04:06      -42.705700        0.0420
BFGS:    7 12:06:06      -42.705751        0.0413
BFGS:    8 12:08:08      -42.705986        0.0347
BFGS:    9 12:10:05      -42.706272        0.0271
BFGS:   10 12:11:55      -42.706557        0.0205
BFGS:   11 12:13:39      -42.706652        0.0071
BFGS:   12 12:15:22      -42.706663        0.0009
BFGS:   13 12:16:59      -42.706663        0.0001
BFGS:   14 12:18:37      -42.706663        0.0000
BFGS:   15 12:20:15      -42.706663        0.0000
BFGS:   16 12:21:51      -42.706663        0.0000
Minimization converged after 16 steps.
Maximum force component: 1.4653565336072756e-09 eV/Angstrom
Maximum stress component: 4.4870381138781096e-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([[6.619914807702151, 2.0205572065899432e-36, 6.811705367648268e-33], [2.0810982576585262e-36, 6.619914807702151, -3.9777086600664926e-18], [3.7192807429233746e-33, -2.302973562594062e-18, 3.852554175675624]])
forces =  [[-1.46535653e-09 -1.46535653e-09  8.80488880e-28]
 [ 1.46535653e-09  1.46535653e-09 -8.80156475e-28]
 [ 1.46535653e-09 -1.46535653e-09  8.80393907e-28]
 [-1.46535653e-09  1.46535653e-09 -8.80488880e-28]
 [-1.46535653e-09 -1.46535653e-09  8.80488880e-28]
 [ 1.46535653e-09  1.46535653e-09 -8.79729098e-28]
 [ 1.46535653e-09 -1.46535653e-09  8.80488880e-28]
 [-1.46535653e-09  1.46535653e-09 -8.80393907e-28]]
stress =  [-3.00863013e-11 -3.00863013e-11 -4.48703811e-11  3.15845166e-27
 -7.73284468e-33  1.85777216e-48]
energy per atom =  -3.2381918771113405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0