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:
Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
==== 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 17:21:18 -362.097523 0.696727
BFGS: 1 17:21:20 -362.297443 0.316799
BFGS: 2 17:21:20 -362.366152 0.309228
BFGS: 3 17:21:21 -362.437362 0.297277
BFGS: 4 17:21:22 -362.457784 0.292689
BFGS: 5 17:21:22 -362.482432 0.285379
BFGS: 6 17:21:23 -362.495345 0.279513
BFGS: 7 17:21:24 -362.508776 0.270898
BFGS: 8 17:21:25 -362.530174 0.288328
BFGS: 9 17:21:26 -362.558409 0.354925
BFGS: 10 17:21:28 -362.587405 0.368120
BFGS: 11 17:21:29 -362.616257 0.347839
BFGS: 12 17:21:31 -362.643393 0.304694
BFGS: 13 17:21:34 -362.667259 0.245361
BFGS: 14 17:21:35 -362.686603 0.174396
BFGS: 15 17:21:36 -362.700671 0.094939
BFGS: 16 17:21:38 -362.709481 0.060706
BFGS: 17 17:21:40 -362.714130 0.057036
BFGS: 18 17:21:42 -362.720086 0.104100
BFGS: 19 17:21:44 -362.733104 0.168301
BFGS: 20 17:21:47 -362.747843 0.177208
BFGS: 21 17:21:49 -362.757244 0.105844
BFGS: 22 17:21:52 -362.759819 0.028701
BFGS: 23 17:21:53 -362.760081 0.003397
BFGS: 24 17:21:53 -362.760101 0.000847
BFGS: 25 17:21:53 -362.760104 0.000240
BFGS: 26 17:21:54 -362.760104 0.000031
BFGS: 27 17:21:55 -362.760104 0.000005
BFGS: 28 17:21:55 -362.760104 0.000001
BFGS: 29 17:21:56 -362.760104 0.000000
BFGS: 30 17:21:56 -362.760104 0.000000
BFGS: 31 17:21:56 -362.760104 0.000000
Minimization converged after 31 steps.
Maximum force component: 6.3154590769961185e-09 eV/Angstrom
Maximum stress component: 3.655360102664346e-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 ]
[0.10804445 0.10804445 0.10804445]
[0.89195555 0.89195555 0.10804445]
[0.89195555 0.10804445 0.89195555]
[0.10804445 0.89195555 0.89195555]
[0.60804445 0.60804445 0.60804445]
[0.39195555 0.39195555 0.60804445]
[0.39195555 0.60804445 0.39195555]
[0.60804445 0.39195555 0.39195555]
[0.06764424 0.06764424 0.28893682]
[0.93235576 0.93235576 0.28893682]
[0.93235576 0.06764424 0.71106318]
[0.06764424 0.93235576 0.71106318]
[0.28893682 0.06764424 0.06764424]
[0.28893682 0.93235576 0.93235576]
[0.71106318 0.93235576 0.06764424]
[0.71106318 0.06764424 0.93235576]
[0.06764424 0.28893682 0.06764424]
[0.93235576 0.28893682 0.93235576]
[0.06764424 0.71106318 0.93235576]
[0.93235576 0.71106318 0.06764424]
[0.56764424 0.56764424 0.78893682]
[0.43235576 0.43235576 0.78893682]
[0.43235576 0.56764424 0.21106318]
[0.56764424 0.43235576 0.21106318]
[0.78893682 0.56764424 0.56764424]
[0.78893682 0.43235576 0.43235576]
[0.21106318 0.43235576 0.56764424]
[0.21106318 0.56764424 0.43235576]
[0.56764424 0.78893682 0.56764424]
[0.43235576 0.78893682 0.43235576]
[0.56764424 0.21106318 0.43235576]
[0.43235576 0.21106318 0.56764424]
[0.52265643 0.86771979 0.73522218]
[0.47734357 0.13228021 0.73522218]
[0.47734357 0.86771979 0.26477782]
[0.52265643 0.13228021 0.26477782]
[0.73522218 0.52265643 0.86771979]
[0.73522218 0.47734357 0.13228021]
[0.26477782 0.47734357 0.86771979]
[0.26477782 0.52265643 0.13228021]
[0.86771979 0.73522218 0.52265643]
[0.13228021 0.73522218 0.47734357]
[0.86771979 0.26477782 0.47734357]
[0.13228021 0.26477782 0.52265643]
[0.86771979 0.52265643 0.73522218]
[0.13228021 0.47734357 0.73522218]
[0.86771979 0.47734357 0.26477782]
[0.13228021 0.52265643 0.26477782]
[0.52265643 0.73522218 0.86771979]
[0.47734357 0.73522218 0.13228021]
[0.47734357 0.26477782 0.86771979]
[0.52265643 0.26477782 0.13228021]
[0.73522218 0.86771979 0.52265643]
[0.73522218 0.13228021 0.47734357]
[0.26477782 0.86771979 0.47734357]
[0.26477782 0.13228021 0.52265643]
[0.02265643 0.36771979 0.23522218]
[0.97734357 0.63228021 0.23522218]
[0.97734357 0.36771979 0.76477782]
[0.02265643 0.63228021 0.76477782]
[0.23522218 0.02265643 0.36771979]
[0.23522218 0.97734357 0.63228021]
[0.76477782 0.97734357 0.36771979]
[0.76477782 0.02265643 0.63228021]
[0.36771979 0.23522218 0.02265643]
[0.63228021 0.23522218 0.97734357]
[0.36771979 0.76477782 0.97734357]
[0.63228021 0.76477782 0.02265643]
[0.36771979 0.02265643 0.23522218]
[0.63228021 0.97734357 0.23522218]
[0.36771979 0.97734357 0.76477782]
[0.63228021 0.02265643 0.76477782]
[0.02265643 0.23522218 0.36771979]
[0.97734357 0.23522218 0.63228021]
[0.97734357 0.76477782 0.36771979]
[0.02265643 0.76477782 0.63228021]
[0.23522218 0.36771979 0.02265643]
[0.23522218 0.63228021 0.97734357]
[0.76477782 0.36771979 0.97734357]
[0.76477782 0.63228021 0.02265643]]
cellpar = Cell([[12.589134634359855, -1.81362348269563e-32, 1.864456376499033e-32], [-3.0248530150007316e-33, 12.589134634359855, 1.210118556885676e-18], [1.2665940157468198e-33, 1.210118556885913e-18, 12.589134634359855]])
forces = [[ 4.13794839e-31 4.13794839e-31 4.13794839e-31]
[ 4.13794839e-31 4.13794839e-31 4.13794839e-31]
[-4.13254518e-09 -4.13254518e-09 -4.13254518e-09]
[ 4.13254518e-09 4.13254518e-09 -4.13254518e-09]
[ 4.13254518e-09 -4.13254518e-09 4.13254518e-09]
[-4.13254518e-09 4.13254518e-09 4.13254518e-09]
[-4.13254518e-09 -4.13254518e-09 -4.13254518e-09]
[ 4.13254518e-09 4.13254518e-09 -4.13254518e-09]
[ 4.13254518e-09 -4.13254518e-09 4.13254518e-09]
[-4.13254518e-09 4.13254518e-09 4.13254518e-09]
[-6.31545908e-09 -6.31545908e-09 3.22333077e-09]
[ 6.31545908e-09 6.31545908e-09 3.22333077e-09]
[ 6.31545908e-09 -6.31545908e-09 -3.22333077e-09]
[-6.31545908e-09 6.31545908e-09 -3.22333077e-09]
[ 3.22333077e-09 -6.31545908e-09 -6.31545908e-09]
[ 3.22333077e-09 6.31545908e-09 6.31545908e-09]
[-3.22333077e-09 6.31545908e-09 -6.31545908e-09]
[-3.22333077e-09 -6.31545908e-09 6.31545908e-09]
[-6.31545908e-09 3.22333077e-09 -6.31545908e-09]
[ 6.31545908e-09 3.22333077e-09 6.31545908e-09]
[-6.31545908e-09 -3.22333077e-09 6.31545908e-09]
[ 6.31545908e-09 -3.22333077e-09 -6.31545908e-09]
[-6.31545908e-09 -6.31545908e-09 3.22333077e-09]
[ 6.31545908e-09 6.31545908e-09 3.22333077e-09]
[ 6.31545908e-09 -6.31545908e-09 -3.22333077e-09]
[-6.31545908e-09 6.31545908e-09 -3.22333077e-09]
[ 3.22333077e-09 -6.31545908e-09 -6.31545908e-09]
[ 3.22333077e-09 6.31545908e-09 6.31545908e-09]
[-3.22333077e-09 6.31545908e-09 -6.31545908e-09]
[-3.22333077e-09 -6.31545908e-09 6.31545908e-09]
[-6.31545908e-09 3.22333077e-09 -6.31545908e-09]
[ 6.31545908e-09 3.22333077e-09 6.31545908e-09]
[-6.31545908e-09 -3.22333077e-09 6.31545908e-09]
[ 6.31545908e-09 -3.22333077e-09 -6.31545908e-09]
[ 2.66227545e-10 -3.14337991e-10 -1.81383778e-09]
[-2.66227545e-10 3.14337991e-10 -1.81383778e-09]
[-2.66227545e-10 -3.14337991e-10 1.81383778e-09]
[ 2.66227545e-10 3.14337991e-10 1.81383778e-09]
[-1.81383778e-09 2.66227545e-10 -3.14337991e-10]
[-1.81383778e-09 -2.66227545e-10 3.14337991e-10]
[ 1.81383778e-09 -2.66227545e-10 -3.14337991e-10]
[ 1.81383778e-09 2.66227545e-10 3.14337991e-10]
[-3.14337991e-10 -1.81383778e-09 2.66227545e-10]
[ 3.14337991e-10 -1.81383778e-09 -2.66227545e-10]
[-3.14337991e-10 1.81383778e-09 -2.66227545e-10]
[ 3.14337991e-10 1.81383778e-09 2.66227545e-10]
[-3.14337991e-10 2.66227545e-10 -1.81383778e-09]
[ 3.14337991e-10 -2.66227545e-10 -1.81383778e-09]
[-3.14337991e-10 -2.66227545e-10 1.81383778e-09]
[ 3.14337991e-10 2.66227545e-10 1.81383778e-09]
[ 2.66227545e-10 -1.81383778e-09 -3.14337991e-10]
[-2.66227545e-10 -1.81383778e-09 3.14337991e-10]
[-2.66227545e-10 1.81383778e-09 -3.14337991e-10]
[ 2.66227545e-10 1.81383778e-09 3.14337991e-10]
[-1.81383778e-09 -3.14337991e-10 2.66227545e-10]
[-1.81383778e-09 3.14337991e-10 -2.66227545e-10]
[ 1.81383778e-09 -3.14337991e-10 -2.66227545e-10]
[ 1.81383778e-09 3.14337991e-10 2.66227545e-10]
[ 2.66227545e-10 -3.14337991e-10 -1.81383778e-09]
[-2.66227545e-10 3.14337991e-10 -1.81383778e-09]
[-2.66227545e-10 -3.14337991e-10 1.81383778e-09]
[ 2.66227545e-10 3.14337991e-10 1.81383778e-09]
[-1.81383778e-09 2.66227545e-10 -3.14337991e-10]
[-1.81383778e-09 -2.66227545e-10 3.14337991e-10]
[ 1.81383778e-09 -2.66227545e-10 -3.14337991e-10]
[ 1.81383778e-09 2.66227545e-10 3.14337991e-10]
[-3.14337991e-10 -1.81383778e-09 2.66227545e-10]
[ 3.14337991e-10 -1.81383778e-09 -2.66227545e-10]
[-3.14337991e-10 1.81383778e-09 -2.66227545e-10]
[ 3.14337991e-10 1.81383778e-09 2.66227545e-10]
[-3.14337991e-10 2.66227545e-10 -1.81383778e-09]
[ 3.14337991e-10 -2.66227545e-10 -1.81383778e-09]
[-3.14337991e-10 -2.66227545e-10 1.81383778e-09]
[ 3.14337991e-10 2.66227545e-10 1.81383778e-09]
[ 2.66227545e-10 -1.81383778e-09 -3.14337991e-10]
[-2.66227545e-10 -1.81383778e-09 3.14337991e-10]
[-2.66227545e-10 1.81383778e-09 -3.14337991e-10]
[ 2.66227545e-10 1.81383778e-09 3.14337991e-10]
[-1.81383778e-09 -3.14337991e-10 2.66227545e-10]
[-1.81383778e-09 3.14337991e-10 -2.66227545e-10]
[ 1.81383778e-09 -3.14337991e-10 -2.66227545e-10]
[ 1.81383778e-09 3.14337991e-10 2.66227545e-10]]
stress = [-3.65536010e-11 -3.65536010e-11 -3.65536010e-11 6.47161106e-28
1.03697298e-33 -1.15271185e-49]
energy per atom = -4.423903709955405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0