element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:19:51 -361.844675 1.103406
BFGS: 1 16:19:51 -362.521665 0.522496
BFGS: 2 16:19:51 -362.758755 0.339058
BFGS: 3 16:19:51 -362.772979 0.338171
BFGS: 4 16:19:52 -362.821651 0.326815
BFGS: 5 16:19:52 -362.833166 0.320576
BFGS: 6 16:19:52 -362.867292 0.299712
BFGS: 7 16:19:52 -362.898310 0.278902
BFGS: 8 16:19:52 -362.928752 0.258259
BFGS: 9 16:19:52 -362.958452 0.237737
BFGS: 10 16:19:52 -362.987058 0.217282
BFGS: 11 16:19:52 -363.014534 0.210330
BFGS: 12 16:19:52 -363.041028 0.244527
BFGS: 13 16:19:52 -363.066668 0.265864
BFGS: 14 16:19:52 -363.091452 0.274853
BFGS: 15 16:19:52 -363.115223 0.271831
BFGS: 16 16:19:52 -363.137655 0.256754
BFGS: 17 16:19:52 -363.158248 0.229005
BFGS: 18 16:19:52 -363.176294 0.187013
BFGS: 19 16:19:52 -363.190789 0.127050
BFGS: 20 16:19:52 -363.200107 0.043845
BFGS: 21 16:19:52 -363.202625 0.037213
BFGS: 22 16:19:53 -363.205919 0.050746
BFGS: 23 16:19:53 -363.208135 0.066909
BFGS: 24 16:19:53 -363.210379 0.060774
BFGS: 25 16:19:53 -363.212621 0.036457
BFGS: 26 16:19:53 -363.214199 0.010329
BFGS: 27 16:19:53 -363.214651 0.003463
BFGS: 28 16:19:53 -363.214697 0.001816
BFGS: 29 16:19:53 -363.214698 0.000514
BFGS: 30 16:19:53 -363.214698 0.000224
BFGS: 31 16:19:53 -363.214698 0.000073
BFGS: 32 16:19:53 -363.214698 0.000051
BFGS: 33 16:19:53 -363.214698 0.000024
BFGS: 34 16:19:54 -363.214698 0.000009
BFGS: 35 16:19:54 -363.214698 0.000003
BFGS: 36 16:19:54 -363.214698 0.000001
BFGS: 37 16:19:54 -363.214698 0.000000
BFGS: 38 16:19:54 -363.214698 0.000000
BFGS: 39 16:19:54 -363.214698 0.000000
Minimization converged after 39 steps.
Maximum force component: 6.4560940066238376e-09 eV/Angstrom
Maximum stress component: 6.335771531160326e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.10867612 0.10867612 0.10867612]
[0.89132388 0.89132388 0.10867612]
[0.89132388 0.10867612 0.89132388]
[0.10867612 0.89132388 0.89132388]
[0.60867612 0.60867612 0.60867612]
[0.39132388 0.39132388 0.60867612]
[0.39132388 0.60867612 0.39132388]
[0.60867612 0.39132388 0.39132388]
[0.06717119 0.06717119 0.29348203]
[0.93282881 0.93282881 0.29348203]
[0.93282881 0.06717119 0.70651797]
[0.06717119 0.93282881 0.70651797]
[0.29348203 0.06717119 0.06717119]
[0.29348203 0.93282881 0.93282881]
[0.70651797 0.93282881 0.06717119]
[0.70651797 0.06717119 0.93282881]
[0.06717119 0.29348203 0.06717119]
[0.93282881 0.29348203 0.93282881]
[0.06717119 0.70651797 0.93282881]
[0.93282881 0.70651797 0.06717119]
[0.56717119 0.56717119 0.79348203]
[0.43282881 0.43282881 0.79348203]
[0.43282881 0.56717119 0.20651797]
[0.56717119 0.43282881 0.20651797]
[0.79348203 0.56717119 0.56717119]
[0.79348203 0.43282881 0.43282881]
[0.20651797 0.43282881 0.56717119]
[0.20651797 0.56717119 0.43282881]
[0.56717119 0.79348203 0.56717119]
[0.43282881 0.79348203 0.43282881]
[0.56717119 0.20651797 0.43282881]
[0.43282881 0.20651797 0.56717119]
[0.52211791 0.86631812 0.7367279 ]
[0.47788209 0.13368188 0.7367279 ]
[0.47788209 0.86631812 0.2632721 ]
[0.52211791 0.13368188 0.2632721 ]
[0.7367279 0.52211791 0.86631812]
[0.7367279 0.47788209 0.13368188]
[0.2632721 0.47788209 0.86631812]
[0.2632721 0.52211791 0.13368188]
[0.86631812 0.7367279 0.52211791]
[0.13368188 0.7367279 0.47788209]
[0.86631812 0.2632721 0.47788209]
[0.13368188 0.2632721 0.52211791]
[0.86631812 0.52211791 0.7367279 ]
[0.13368188 0.47788209 0.7367279 ]
[0.86631812 0.47788209 0.2632721 ]
[0.13368188 0.52211791 0.2632721 ]
[0.52211791 0.7367279 0.86631812]
[0.47788209 0.7367279 0.13368188]
[0.47788209 0.2632721 0.86631812]
[0.52211791 0.2632721 0.13368188]
[0.7367279 0.86631812 0.52211791]
[0.7367279 0.13368188 0.47788209]
[0.2632721 0.86631812 0.47788209]
[0.2632721 0.13368188 0.52211791]
[0.02211791 0.36631812 0.2367279 ]
[0.97788209 0.63368188 0.2367279 ]
[0.97788209 0.36631812 0.7632721 ]
[0.02211791 0.63368188 0.7632721 ]
[0.2367279 0.02211791 0.36631812]
[0.2367279 0.97788209 0.63368188]
[0.7632721 0.97788209 0.36631812]
[0.7632721 0.02211791 0.63368188]
[0.36631812 0.2367279 0.02211791]
[0.63368188 0.2367279 0.97788209]
[0.36631812 0.7632721 0.97788209]
[0.63368188 0.7632721 0.02211791]
[0.36631812 0.02211791 0.2367279 ]
[0.63368188 0.97788209 0.2367279 ]
[0.36631812 0.97788209 0.7632721 ]
[0.63368188 0.02211791 0.7632721 ]
[0.02211791 0.2367279 0.36631812]
[0.97788209 0.2367279 0.63368188]
[0.97788209 0.7632721 0.36631812]
[0.02211791 0.7632721 0.63368188]
[0.2367279 0.36631812 0.02211791]
[0.2367279 0.63368188 0.97788209]
[0.7632721 0.36631812 0.97788209]
[0.7632721 0.63368188 0.02211791]]
cellpar = Cell([[12.35803128160081, 2.1513792202058234e-32, 8.167282124635556e-34], [-7.884288183904841e-32, 12.35803128160081, -1.1350279529785602e-18], [-1.2587818209614027e-33, -1.1350279529783658e-18, 12.35803128160081]])
forces = [[-2.03099328e-31 -2.03099328e-31 -2.03099328e-31]
[-2.03099328e-31 -2.03099328e-31 -2.03099328e-31]
[ 5.25690476e-09 5.25690476e-09 5.25690476e-09]
[-5.25690476e-09 -5.25690476e-09 5.25690476e-09]
[-5.25690476e-09 5.25690476e-09 -5.25690476e-09]
[ 5.25690476e-09 -5.25690476e-09 -5.25690476e-09]
[ 5.25690476e-09 5.25690476e-09 5.25690476e-09]
[-5.25690476e-09 -5.25690476e-09 5.25690476e-09]
[-5.25690476e-09 5.25690476e-09 -5.25690476e-09]
[ 5.25690476e-09 -5.25690476e-09 -5.25690476e-09]
[ 4.19087661e-09 4.19087661e-09 -4.38052475e-09]
[-4.19087661e-09 -4.19087661e-09 -4.38052475e-09]
[-4.19087661e-09 4.19087661e-09 4.38052475e-09]
[ 4.19087661e-09 -4.19087661e-09 4.38052475e-09]
[-4.38052475e-09 4.19087661e-09 4.19087661e-09]
[-4.38052475e-09 -4.19087661e-09 -4.19087661e-09]
[ 4.38052475e-09 -4.19087661e-09 4.19087661e-09]
[ 4.38052475e-09 4.19087661e-09 -4.19087661e-09]
[ 4.19087661e-09 -4.38052475e-09 4.19087661e-09]
[-4.19087661e-09 -4.38052475e-09 -4.19087661e-09]
[ 4.19087661e-09 4.38052475e-09 -4.19087661e-09]
[-4.19087661e-09 4.38052475e-09 4.19087661e-09]
[ 4.19087661e-09 4.19087661e-09 -4.38052475e-09]
[-4.19087661e-09 -4.19087661e-09 -4.38052475e-09]
[-4.19087661e-09 4.19087661e-09 4.38052475e-09]
[ 4.19087661e-09 -4.19087661e-09 4.38052475e-09]
[-4.38052475e-09 4.19087661e-09 4.19087661e-09]
[-4.38052475e-09 -4.19087661e-09 -4.19087661e-09]
[ 4.38052475e-09 -4.19087661e-09 4.19087661e-09]
[ 4.38052475e-09 4.19087661e-09 -4.19087661e-09]
[ 4.19087661e-09 -4.38052475e-09 4.19087661e-09]
[-4.19087661e-09 -4.38052475e-09 -4.19087661e-09]
[ 4.19087661e-09 4.38052475e-09 -4.19087661e-09]
[-4.19087661e-09 4.38052475e-09 4.19087661e-09]
[ 8.53924288e-10 -6.45609401e-09 2.57940664e-09]
[-8.53924288e-10 6.45609401e-09 2.57940664e-09]
[-8.53924288e-10 -6.45609401e-09 -2.57940664e-09]
[ 8.53924288e-10 6.45609401e-09 -2.57940664e-09]
[ 2.57940664e-09 8.53924288e-10 -6.45609401e-09]
[ 2.57940664e-09 -8.53924288e-10 6.45609401e-09]
[-2.57940664e-09 -8.53924288e-10 -6.45609401e-09]
[-2.57940664e-09 8.53924288e-10 6.45609401e-09]
[-6.45609401e-09 2.57940664e-09 8.53924288e-10]
[ 6.45609401e-09 2.57940664e-09 -8.53924288e-10]
[-6.45609401e-09 -2.57940664e-09 -8.53924288e-10]
[ 6.45609401e-09 -2.57940664e-09 8.53924288e-10]
[-6.45609401e-09 8.53924288e-10 2.57940664e-09]
[ 6.45609401e-09 -8.53924288e-10 2.57940664e-09]
[-6.45609401e-09 -8.53924288e-10 -2.57940664e-09]
[ 6.45609401e-09 8.53924288e-10 -2.57940664e-09]
[ 8.53924288e-10 2.57940664e-09 -6.45609401e-09]
[-8.53924288e-10 2.57940664e-09 6.45609401e-09]
[-8.53924288e-10 -2.57940664e-09 -6.45609401e-09]
[ 8.53924288e-10 -2.57940664e-09 6.45609401e-09]
[ 2.57940664e-09 -6.45609401e-09 8.53924288e-10]
[ 2.57940664e-09 6.45609401e-09 -8.53924288e-10]
[-2.57940664e-09 -6.45609401e-09 -8.53924288e-10]
[-2.57940664e-09 6.45609401e-09 8.53924288e-10]
[ 8.53924288e-10 -6.45609401e-09 2.57940664e-09]
[-8.53924288e-10 6.45609401e-09 2.57940664e-09]
[-8.53924288e-10 -6.45609401e-09 -2.57940664e-09]
[ 8.53924288e-10 6.45609401e-09 -2.57940664e-09]
[ 2.57940664e-09 8.53924288e-10 -6.45609401e-09]
[ 2.57940664e-09 -8.53924288e-10 6.45609401e-09]
[-2.57940664e-09 -8.53924288e-10 -6.45609401e-09]
[-2.57940664e-09 8.53924288e-10 6.45609401e-09]
[-6.45609401e-09 2.57940664e-09 8.53924288e-10]
[ 6.45609401e-09 2.57940664e-09 -8.53924288e-10]
[-6.45609401e-09 -2.57940664e-09 -8.53924288e-10]
[ 6.45609401e-09 -2.57940664e-09 8.53924288e-10]
[-6.45609401e-09 8.53924288e-10 2.57940664e-09]
[ 6.45609401e-09 -8.53924288e-10 2.57940664e-09]
[-6.45609401e-09 -8.53924288e-10 -2.57940664e-09]
[ 6.45609401e-09 8.53924288e-10 -2.57940664e-09]
[ 8.53924288e-10 2.57940664e-09 -6.45609401e-09]
[-8.53924288e-10 2.57940664e-09 6.45609401e-09]
[-8.53924288e-10 -2.57940664e-09 -6.45609401e-09]
[ 8.53924288e-10 -2.57940664e-09 6.45609401e-09]
[ 2.57940664e-09 -6.45609401e-09 8.53924288e-10]
[ 2.57940664e-09 6.45609401e-09 -8.53924288e-10]
[-2.57940664e-09 -6.45609401e-09 -8.53924288e-10]
[-2.57940664e-09 6.45609401e-09 8.53924288e-10]]
stress = [-6.33577153e-11 -6.33577153e-11 -6.33577153e-11 1.58375045e-28
3.22835935e-34 -2.28495349e-52]
energy per atom = -4.429447539866399
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0