element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 15:14:51 -183.508355 0.7226
BFGS: 1 15:14:51 -183.562794 0.4732
BFGS: 2 15:14:51 -183.613976 0.3723
BFGS: 3 15:14:51 -183.625004 0.3685
BFGS: 4 15:14:51 -183.654618 0.3397
BFGS: 5 15:14:51 -183.669940 0.3145
BFGS: 6 15:14:51 -183.689733 0.2749
BFGS: 7 15:14:51 -183.705220 0.2390
BFGS: 8 15:14:51 -183.718139 0.2052
BFGS: 9 15:14:51 -183.728485 0.1760
BFGS: 10 15:14:51 -183.738940 0.1442
BFGS: 11 15:14:51 -183.749605 0.1177
BFGS: 12 15:14:51 -183.758589 0.1202
BFGS: 13 15:14:51 -183.763586 0.0905
BFGS: 14 15:14:51 -183.765771 0.0532
BFGS: 15 15:14:51 -183.766724 0.0537
BFGS: 16 15:14:52 -183.767130 0.0543
BFGS: 17 15:14:52 -183.767398 0.0538
BFGS: 18 15:14:52 -183.767764 0.0519
BFGS: 19 15:14:52 -183.768402 0.0476
BFGS: 20 15:14:52 -183.769414 0.0454
BFGS: 21 15:14:52 -183.770744 0.0626
BFGS: 22 15:14:52 -183.772281 0.0664
BFGS: 23 15:14:52 -183.774117 0.0551
BFGS: 24 15:14:52 -183.776350 0.0656
BFGS: 25 15:14:52 -183.778393 0.0549
BFGS: 26 15:14:52 -183.779383 0.0227
BFGS: 27 15:14:52 -183.779589 0.0074
BFGS: 28 15:14:52 -183.779610 0.0021
BFGS: 29 15:14:52 -183.779612 0.0011
BFGS: 30 15:14:52 -183.779612 0.0003
BFGS: 31 15:14:52 -183.779612 0.0001
BFGS: 32 15:14:52 -183.779612 0.0000
BFGS: 33 15:14:52 -183.779612 0.0000
BFGS: 34 15:14:52 -183.779612 0.0000
BFGS: 35 15:14:52 -183.779612 0.0000
BFGS: 36 15:14:52 -183.779612 0.0000
BFGS: 37 15:14:52 -183.779612 0.0000
BFGS: 38 15:14:52 -183.779612 0.0000
BFGS: 39 15:14:52 -183.779612 0.0000
Minimization converged after 39 steps.
Maximum force component: 7.7626568029468e-09 eV/Angstrom
Maximum stress component: 2.8548698342667885e-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']
basis = [[3.33333330e-01 6.66666670e-01 6.13835852e-01]
[6.66666663e-01 3.33333337e-01 6.13835852e-01]
[6.66666663e-01 3.33333337e-01 3.86164148e-01]
[3.33333330e-01 6.66666670e-01 3.86164148e-01]
[7.62801098e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.62801105e-01 1.53001016e-36]
[2.37198895e-01 2.37198902e-01 1.77805338e-36]
[2.37198895e-01 3.33333361e-09 1.24077528e-36]
[9.99999997e-01 2.37198902e-01 2.07194015e-36]
[7.62801098e-01 7.62801105e-01 0.00000000e+00]
[8.66924483e-01 7.33848976e-01 5.00000000e-01]
[2.66151024e-01 1.33075517e-01 5.00000000e-01]
[8.66924483e-01 1.33075517e-01 5.00000000e-01]
[1.33075510e-01 2.66151031e-01 5.00000000e-01]
[7.33848969e-01 8.66924490e-01 5.00000000e-01]
[1.33075510e-01 8.66924490e-01 5.00000000e-01]
[3.80693473e-01 3.33333361e-09 8.14856752e-01]
[9.99999997e-01 3.80693480e-01 8.14856752e-01]
[6.19306520e-01 6.19306527e-01 8.14856752e-01]
[6.19306520e-01 3.33333361e-09 8.14856752e-01]
[9.99999997e-01 6.19306527e-01 8.14856752e-01]
[3.80693473e-01 3.80693480e-01 8.14856752e-01]
[9.99999997e-01 3.80693480e-01 1.85143248e-01]
[3.80693473e-01 3.33333361e-09 1.85143248e-01]
[6.19306520e-01 6.19306527e-01 1.85143248e-01]
[9.99999997e-01 6.19306527e-01 1.85143248e-01]
[6.19306520e-01 3.33333361e-09 1.85143248e-01]
[3.80693473e-01 3.80693480e-01 1.85143248e-01]
[7.90414378e-01 5.80828765e-01 6.88684381e-01]
[4.19171235e-01 2.09585622e-01 6.88684381e-01]
[7.90414378e-01 2.09585622e-01 6.88684381e-01]
[2.09585616e-01 4.19171241e-01 6.88684381e-01]
[5.80828759e-01 7.90414384e-01 6.88684381e-01]
[2.09585616e-01 7.90414384e-01 6.88684381e-01]
[5.80828759e-01 7.90414384e-01 3.11315619e-01]
[2.09585616e-01 4.19171241e-01 3.11315619e-01]
[2.09585616e-01 7.90414384e-01 3.11315619e-01]
[4.19171235e-01 2.09585622e-01 3.11315619e-01]
[7.90414378e-01 5.80828765e-01 3.11315619e-01]
[7.90414378e-01 2.09585622e-01 3.11315619e-01]]
cellpar = Cell([[10.181582766460552, -8.473863366263179e-18, 4.7900655707762055e-37], [-5.090791383230276, 8.817509326488686, -1.2085131833923298e-37], [-9.618622440096855e-37, -2.8721723146694304e-36, 10.213367557170315]])
forces = [[-6.69321050e-31 5.79649032e-31 7.76265680e-09]
[ 8.36651312e-31 -2.89824516e-31 7.76265680e-09]
[ 7.52986181e-31 -1.44912258e-31 -7.76265680e-09]
[-3.55576808e-31 2.53596452e-31 -7.76265680e-09]
[-2.79875150e-10 2.32932721e-28 -1.31671111e-47]
[ 1.39937575e-10 -2.42378990e-10 3.32200617e-48]
[ 1.39937575e-10 2.42378990e-10 9.84510497e-48]
[ 2.79875150e-10 -2.32715353e-28 1.31671111e-47]
[-1.39937575e-10 2.42378990e-10 -3.32200617e-48]
[-1.39937575e-10 -2.42378990e-10 -9.84510497e-48]
[ 6.92695246e-26 -6.00669620e-10 -2.51778949e-31]
[ 5.20195150e-10 3.00334810e-10 -1.67852633e-31]
[-5.20195150e-10 3.00334810e-10 -2.04318696e-47]
[-3.47258810e-27 6.00669620e-10 8.39263164e-32]
[-5.20195150e-10 -3.00334810e-10 -8.39263164e-32]
[ 5.20195150e-10 -3.00334810e-10 2.04318696e-47]
[ 2.99558095e-11 -2.37721338e-29 1.85003002e-09]
[-1.49779047e-11 2.59424920e-11 1.85003002e-09]
[-1.49779047e-11 -2.59424920e-11 1.85003002e-09]
[-2.99558095e-11 2.42068705e-29 1.85003002e-09]
[ 1.49779047e-11 -2.59424920e-11 1.85003002e-09]
[ 1.49779047e-11 2.59424920e-11 1.85003002e-09]
[-1.49779047e-11 2.59424920e-11 -1.85003002e-09]
[ 2.99558095e-11 -2.36272215e-29 -1.85003002e-09]
[-1.49779047e-11 -2.59424920e-11 -1.85003002e-09]
[ 1.49779047e-11 -2.59424920e-11 -1.85003002e-09]
[-2.99558095e-11 2.43517828e-29 -1.85003002e-09]
[ 1.49779047e-11 2.59424920e-11 -1.85003002e-09]
[-1.93733776e-25 -2.12461662e-09 -2.09936648e-09]
[ 1.83997196e-09 1.06230831e-09 -2.09936648e-09]
[-1.83997196e-09 1.06230831e-09 -2.09936648e-09]
[ 2.50126369e-25 2.12461662e-09 -2.09936648e-09]
[-1.83997196e-09 -1.06230831e-09 -2.09936648e-09]
[ 1.83997196e-09 -1.06230831e-09 -2.09936648e-09]
[-1.83997196e-09 -1.06230831e-09 2.09936648e-09]
[ 4.56921522e-25 2.12461662e-09 2.09936648e-09]
[ 1.83997196e-09 -1.06230831e-09 2.09936648e-09]
[ 1.83997196e-09 1.06230831e-09 2.09936648e-09]
[-2.50126369e-25 -2.12461662e-09 2.09936648e-09]
[-1.83997196e-09 1.06230831e-09 2.09936648e-09]]
stress = [-2.85486983e-11 -2.85486983e-11 7.90978348e-13 9.12461001e-34
-3.16085763e-34 5.01398419e-28]
energy per atom = -4.59449029990888
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0