element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:37:34      -63.288850        0.1651
BFGS:    1 11:40:06      -63.290007        0.1618
BFGS:    2 11:42:14      -63.308671        0.0842
BFGS:    3 11:44:08      -63.314181        0.0152
BFGS:    4 11:46:01      -63.314333        0.0018
BFGS:    5 11:47:54      -63.314335        0.0000
BFGS:    6 11:49:43      -63.314335        0.0000
BFGS:    7 11:51:31      -63.314335        0.0000
Minimization converged after 7 steps.
Maximum force component: 3.497824048089354e-30 eV/Angstrom
Maximum stress component: 1.1464507410453213e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 7.26862824e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [1.93006884e-37 5.00000000e-01 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [2.95829617e-37 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.54778283e-33 7.50000000e-01]
 [5.00000000e-01 3.64873600e-33 2.50000000e-01]]
cellpar =  Cell([[6.677110594338944, 7.389141298399602e-33, -2.1749096428073635e-33], [1.8458306046270486e-33, 6.677110594338944, -1.861932571196442e-18], [3.082265922238633e-34, -1.8619325711965437e-18, 6.677110594338944]])
forces =  [[ 3.59212813e-31 -3.00058435e-33 -2.05754356e-32]
 [ 4.11508712e-32  3.82501514e-51 -1.37169571e-32]
 [-2.05754356e-32 -1.09735656e-30 -3.42923926e-33]
 [-1.37169571e-32  1.09735656e-30 -3.06001211e-49]
 [-2.49155665e-33  3.42923926e-33  1.18308755e-30]
 [ 1.71461963e-33 -1.02877178e-32 -9.60186994e-31]
 [-1.32615112e-32  3.49782405e-30 -9.75378861e-49]
 [-2.14327454e-32 -2.97657968e-30  8.30028285e-49]
 [-9.77333190e-32  1.71461963e-33 -1.11450276e-32]
 [-1.78320442e-31  5.73752271e-51 -2.05754356e-32]
 [ 1.51649032e-64  3.42923926e-33  3.26463578e-30]
 [-1.36578244e-64 -8.46593443e-33 -2.90799489e-30]]
stress =  [1.14645074e-13 1.14645074e-13 1.14645074e-13 1.54282221e-29
 4.60778355e-35 4.37571659e-51]
energy per atom =  -3.176053613053085
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0