element(s):
['C', 'Si']
AFLOW prototype label:
AB_hR16_160_8a_8a
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724']
model name:
MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01]
[0.0000000e+00 0.0000000e+00 8.4370239e-01]
[0.0000000e+00 0.0000000e+00 7.1888931e-01]
[0.0000000e+00 0.0000000e+00 5.5210798e-01]
[0.0000000e+00 0.0000000e+00 4.6882949e-01]
[0.0000000e+00 0.0000000e+00 3.4389457e-01]
[0.0000000e+00 0.0000000e+00 2.6040292e-01]
[0.0000000e+00 0.0000000e+00 9.3870175e-02]
[0.0000000e+00 0.0000000e+00 9.3737699e-05]
[0.0000000e+00 0.0000000e+00 8.7501304e-01]
[0.0000000e+00 0.0000000e+00 7.5013702e-01]
[0.0000000e+00 0.0000000e+00 5.8335042e-01]
[0.0000000e+00 0.0000000e+00 5.0003876e-01]
[0.0000000e+00 0.0000000e+00 3.7516302e-01]
[0.0000000e+00 0.0000000e+00 2.9167551e-01]
[0.0000000e+00 0.0000000e+00 1.2510724e-01]]
spacegroup = 160
cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]]
=========================================
Step Time Energy fmax
BFGS: 0 12:15:14 -308.691992 0.366030
BFGS: 1 12:15:14 -308.696614 0.225089
BFGS: 2 12:15:15 -308.701284 0.195412
BFGS: 3 12:15:15 -308.703858 0.205001
BFGS: 4 12:15:15 -308.711994 0.214643
BFGS: 5 12:15:15 -308.720771 0.255116
BFGS: 6 12:15:15 -308.732868 0.245960
BFGS: 7 12:15:15 -308.744080 0.202809
BFGS: 8 12:15:15 -308.752858 0.126696
BFGS: 9 12:15:15 -308.755514 0.086273
BFGS: 10 12:15:15 -308.756828 0.070168
BFGS: 11 12:15:15 -308.757718 0.054007
BFGS: 12 12:15:15 -308.758483 0.043983
BFGS: 13 12:15:15 -308.758852 0.032158
BFGS: 14 12:15:15 -308.759117 0.029888
BFGS: 15 12:15:15 -308.759445 0.033819
BFGS: 16 12:15:15 -308.759781 0.026233
BFGS: 17 12:15:15 -308.759939 0.018275
BFGS: 18 12:15:15 -308.759967 0.006309
BFGS: 19 12:15:15 -308.759971 0.004590
BFGS: 20 12:15:15 -308.759971 0.004458
BFGS: 21 12:15:15 -308.759973 0.004276
BFGS: 22 12:15:15 -308.759976 0.003985
BFGS: 23 12:15:15 -308.759982 0.007009
BFGS: 24 12:15:15 -308.759991 0.007601
BFGS: 25 12:15:15 -308.759998 0.005245
BFGS: 26 12:15:15 -308.760000 0.001217
BFGS: 27 12:15:15 -308.760000 0.000317
BFGS: 28 12:15:15 -308.760000 0.000226
BFGS: 29 12:15:15 -308.760000 0.000141
BFGS: 30 12:15:15 -308.760000 0.000050
BFGS: 31 12:15:15 -308.760000 0.000030
BFGS: 32 12:15:15 -308.760000 0.000020
BFGS: 33 12:15:15 -308.760000 0.000020
BFGS: 34 12:15:15 -308.760000 0.000028
BFGS: 35 12:15:15 -308.760000 0.000028
BFGS: 36 12:15:15 -308.760000 0.000018
BFGS: 37 12:15:15 -308.760000 0.000006
BFGS: 38 12:15:15 -308.760000 0.000001
BFGS: 39 12:15:15 -308.760000 0.000000
BFGS: 40 12:15:15 -308.760000 0.000000
BFGS: 41 12:15:15 -308.760000 0.000000
Minimization converged after 41 steps.
Maximum force component: 4.902974748421938e-09 eV/Angstrom
Maximum stress component: 6.832894910841445e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01]
[6.66666667e-01 3.33333333e-01 3.02145833e-01]
[3.33333333e-01 6.66666667e-01 6.35479166e-01]
[4.73851600e-18 0.00000000e+00 8.43812500e-01]
[6.66666667e-01 3.33333333e-01 1.77145833e-01]
[3.33333333e-01 6.66666667e-01 5.10479166e-01]
[8.52250716e-18 0.00000000e+00 7.18812500e-01]
[6.66666667e-01 3.33333333e-01 5.21458329e-02]
[3.33333333e-01 6.66666667e-01 3.85479166e-01]
[8.53102790e-17 0.00000000e+00 5.52145833e-01]
[6.66666667e-01 3.33333333e-01 8.85479166e-01]
[3.33333333e-01 6.66666667e-01 2.18812500e-01]
[8.78350551e-17 0.00000000e+00 4.68812500e-01]
[6.66666667e-01 3.33333333e-01 8.02145833e-01]
[3.33333333e-01 6.66666667e-01 1.35479166e-01]
[9.16227401e-17 0.00000000e+00 3.43812500e-01]
[6.66666667e-01 3.33333333e-01 6.77145833e-01]
[3.33333333e-01 6.66666667e-01 1.04791662e-02]
[9.41539785e-17 1.00000000e+00 2.60479166e-01]
[6.66666667e-01 3.33333333e-01 5.93812500e-01]
[3.33333333e-01 6.66666667e-01 9.27145833e-01]
[9.92027958e-17 1.00000000e+00 9.38124995e-02]
[6.66666667e-01 3.33333333e-01 4.27145833e-01]
[3.33333333e-01 6.66666667e-01 7.60479166e-01]
[1.02045841e-16 1.00000000e+00 6.24995476e-05]
[6.66666667e-01 3.33333333e-01 3.33395833e-01]
[3.33333333e-01 6.66666667e-01 6.66729166e-01]
[3.78926274e-18 0.00000000e+00 8.75062500e-01]
[6.66666667e-01 3.33333333e-01 2.08395833e-01]
[3.33333333e-01 6.66666667e-01 5.41729166e-01]
[7.57516207e-18 0.00000000e+00 7.50062500e-01]
[6.66666667e-01 3.33333333e-01 8.33958329e-02]
[3.33333333e-01 6.66666667e-01 4.16729166e-01]
[8.43630937e-17 0.00000000e+00 5.83395833e-01]
[6.66666667e-01 3.33333333e-01 9.16729166e-01]
[3.33333333e-01 6.66666667e-01 2.50062500e-01]
[8.68888754e-17 0.00000000e+00 5.00062500e-01]
[6.66666667e-01 3.33333333e-01 8.33395833e-01]
[3.33333333e-01 6.66666667e-01 1.66729166e-01]
[9.06747662e-17 0.00000000e+00 3.75062500e-01]
[6.66666667e-01 3.33333333e-01 7.08395833e-01]
[3.33333333e-01 6.66666667e-01 4.17291662e-02]
[9.32058791e-17 1.00000000e+00 2.91729166e-01]
[6.66666667e-01 3.33333333e-01 6.25062500e-01]
[3.33333333e-01 6.66666667e-01 9.58395833e-01]
[9.82557734e-17 1.00000000e+00 1.25062500e-01]
[6.66666667e-01 3.33333333e-01 4.58395833e-01]
[3.33333333e-01 6.66666667e-01 7.91729166e-01]]
cellpar = Cell([[3.082764488499326, 1.088031422270729e-19, -8.786603281098095e-18], [-1.5413822442496627, 2.6697523609249574, 8.769524745830594e-18], [4.8661891641347926e-17, -1.2194298438489626e-16, 60.4095999542983]])
forces = [[-2.59274909e-27 6.49723122e-27 -3.21867749e-09]
[-2.59274909e-27 6.49723122e-27 -3.21867749e-09]
[-2.59274909e-27 6.49723122e-27 -3.21867749e-09]
[ 2.61485476e-27 -6.55262634e-27 3.24611980e-09]
[ 2.61485476e-27 -6.55262634e-27 3.24611980e-09]
[ 2.61471965e-27 -6.55262634e-27 3.24611980e-09]
[-3.01565969e-27 7.55701288e-27 -3.74368503e-09]
[-3.01565969e-27 7.55701288e-27 -3.74368503e-09]
[-3.01565969e-27 7.55701288e-27 -3.74368503e-09]
[-1.04926170e-28 2.62936969e-28 -1.30256916e-10]
[-1.04926170e-28 2.62936969e-28 -1.30256916e-10]
[-1.04926170e-28 2.62936969e-28 -1.30256916e-10]
[-2.04633562e-27 5.12796078e-27 -2.54035163e-09]
[-2.04633562e-27 5.12796078e-27 -2.54035163e-09]
[-2.04633562e-27 5.12796078e-27 -2.54035163e-09]
[ 3.93140629e-28 -9.85180394e-28 4.88050655e-10]
[ 3.93140629e-28 -9.85180394e-28 4.88050655e-10]
[ 3.93106853e-28 -9.85180394e-28 4.88050655e-10]
[ 5.73786424e-28 -1.43786496e-27 7.12307047e-10]
[ 5.73786424e-28 -1.43786496e-27 7.12307047e-10]
[ 5.73786424e-28 -1.43786496e-27 7.12307047e-10]
[ 3.94950515e-27 -9.89715829e-27 4.90297475e-09]
[ 3.94950515e-27 -9.89715829e-27 4.90297475e-09]
[ 3.94950515e-27 -9.89715829e-27 4.90297475e-09]
[-2.44955855e-28 6.14009947e-28 -3.04175722e-10]
[-2.45023407e-28 6.14009947e-28 -3.04175722e-10]
[-2.45023407e-28 6.14009947e-28 -3.04175722e-10]
[ 2.52925988e-27 -6.33813211e-27 3.13986104e-09]
[ 2.52925988e-27 -6.33813211e-27 3.13986104e-09]
[ 2.52919233e-27 -6.33813211e-27 3.13986104e-09]
[-2.37169409e-27 5.94682917e-27 -2.94694003e-09]
[-2.37169409e-27 5.94682917e-27 -2.94694003e-09]
[-2.37061325e-27 5.94682917e-27 -2.94694003e-09]
[-3.20640883e-27 8.03856057e-27 -3.98316739e-09]
[-3.20748966e-27 8.03856057e-27 -3.98316739e-09]
[-3.20640883e-27 8.03856057e-27 -3.98316739e-09]
[-2.52452479e-27 6.32538011e-27 -3.13331194e-09]
[-2.52398437e-27 6.32491209e-27 -3.13331194e-09]
[-2.52398437e-27 6.32491209e-27 -3.13331194e-09]
[ 1.55680923e-27 -3.90478996e-27 1.93532979e-09]
[ 1.55680923e-27 -3.90478996e-27 1.93532979e-09]
[ 1.55572840e-27 -3.90478996e-27 1.93532979e-09]
[ 7.79753820e-28 -1.95400353e-27 9.67998052e-10]
[ 7.79753820e-28 -1.95400353e-27 9.67998052e-10]
[ 7.79753820e-28 -1.95400353e-27 9.67998052e-10]
[ 3.71183301e-27 -9.30157007e-27 4.60792500e-09]
[ 3.71183301e-27 -9.30157007e-27 4.60792500e-09]
[ 3.71183301e-27 -9.30157007e-27 4.60792500e-09]]
stress = [-3.32751841e-11 -3.32751841e-11 6.83289491e-11 -8.21969899e-27
1.41481568e-26 -6.00433688e-27]
energy per atom = -6.432499999995335
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0