element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
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:
['2.6864', '1.708383']
model name:
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:52:28       -9.437075         0.553278
BFGS:    1 19:56:04       -9.423587         0.598781
BFGS:    2 19:59:32       -9.586152         3.679192
BFGS:    3 20:02:52       -9.412945         0.436282
BFGS:    4 20:06:14       -9.409017         0.235474
BFGS:    5 20:09:40       -9.407188         0.348925
BFGS:    6 20:13:15       -9.405965         0.329889
BFGS:    7 20:17:24       -9.395852         0.285458
BFGS:    8 20:21:47       -9.392812         0.081509
BFGS:    9 20:26:08       -9.392723         0.033874
BFGS:   10 20:30:37       -9.392695         0.000432
BFGS:   11 20:35:05       -9.392695         0.000122
BFGS:   12 20:39:45       -9.392695         0.000006
BFGS:   13 20:44:22       -9.392695         0.000000
BFGS:   14 20:49:11       -9.392695         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.134000534717524e-19 eV/Angstrom
Maximum stress component: 1.3263824554008274e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.7891490191178603, -6.8915254435520685e-18, -1.9547707396109488e-35], [-1.3945745095589301, 2.415473905496516, -7.553394778354568e-35], [-5.005738166335319e-35, 1.5284714923380113e-34, 4.39876815610447]])
forces =  [[-1.13400053e-19  2.18238505e-20  2.40049752e-56]
 [ 1.26000059e-20 -2.18238505e-20  6.82450586e-55]]
stress =  [ 1.32638246e-11  1.32638245e-11 -2.21680355e-12  1.08844271e-19
 -1.10329606e-36 -2.14572902e-20]
energy per atom =  0.5569940549814589
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 
ERROR(@kim_property_modify): input value "Hexagonal Close Packed" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.