element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 14:21:32 -209.145829 0.2884
BFGS: 1 14:21:32 -209.156708 0.2818
BFGS: 2 14:21:32 -209.189347 0.2399
BFGS: 3 14:21:32 -209.193572 0.2329
BFGS: 4 14:21:32 -209.220226 0.1907
BFGS: 5 14:21:32 -209.241642 0.1531
BFGS: 6 14:21:32 -209.260276 0.1437
BFGS: 7 14:21:32 -209.277274 0.1528
BFGS: 8 14:21:32 -209.293036 0.1491
BFGS: 9 14:21:32 -209.307165 0.1278
BFGS: 10 14:21:32 -209.318033 0.0781
BFGS: 11 14:21:32 -209.321155 0.0328
BFGS: 12 14:21:33 -209.321968 0.0136
BFGS: 13 14:21:33 -209.322125 0.0088
BFGS: 14 14:21:33 -209.322144 0.0049
BFGS: 15 14:21:33 -209.322153 0.0011
BFGS: 16 14:21:33 -209.322155 0.0002
BFGS: 17 14:21:33 -209.322155 0.0000
BFGS: 18 14:21:33 -209.322155 0.0000
BFGS: 19 14:21:33 -209.322155 0.0000
BFGS: 20 14:21:33 -209.322155 0.0000
BFGS: 21 14:21:33 -209.322155 0.0000
BFGS: 22 14:21:33 -209.322155 0.0000
Minimization converged after 22 steps.
Maximum force component: 1.4930761440874108e-09 eV/Angstrom
Maximum stress component: 3.4490016525992108e-12 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']
basis = [[2.50000000e-01 9.49579306e-36 5.00000000e-01]
[7.50000000e-01 9.49579306e-36 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[1.09720459e-37 5.00000000e-01 2.50000000e-01]
[7.44479756e-38 5.00000000e-01 7.50000000e-01]
[6.83702665e-01 6.83702665e-01 6.83702665e-01]
[3.16297335e-01 3.16297335e-01 6.83702665e-01]
[3.16297335e-01 6.83702665e-01 3.16297335e-01]
[6.83702665e-01 3.16297335e-01 3.16297335e-01]
[1.83702665e-01 1.83702665e-01 8.16297335e-01]
[8.16297335e-01 8.16297335e-01 8.16297335e-01]
[1.83702665e-01 8.16297335e-01 1.83702665e-01]
[8.16297335e-01 1.83702665e-01 1.83702665e-01]
[3.16297335e-01 3.16297335e-01 3.16297335e-01]
[6.83702665e-01 6.83702665e-01 3.16297335e-01]
[6.83702665e-01 3.16297335e-01 6.83702665e-01]
[3.16297335e-01 6.83702665e-01 6.83702665e-01]
[8.16297335e-01 8.16297335e-01 1.83702665e-01]
[1.83702665e-01 1.83702665e-01 1.83702665e-01]
[8.16297335e-01 1.83702665e-01 8.16297335e-01]
[1.83702665e-01 8.16297335e-01 8.16297335e-01]
[3.14306331e-37 3.07443779e-01 1.17512741e-01]
[3.16177682e-37 6.92556221e-01 1.17512741e-01]
[4.35162233e-37 3.07443779e-01 8.82487259e-01]
[0.00000000e+00 6.92556221e-01 8.82487259e-01]
[1.17512741e-01 2.84873792e-35 3.07443779e-01]
[1.17512741e-01 4.74789653e-35 6.92556221e-01]
[8.82487259e-01 3.32352757e-35 3.07443779e-01]
[8.82487259e-01 1.89915861e-35 6.92556221e-01]
[3.07443779e-01 1.17512741e-01 0.00000000e+00]
[6.92556221e-01 1.17512741e-01 0.00000000e+00]
[3.07443779e-01 8.82487259e-01 3.79831722e-35]
[6.92556221e-01 8.82487259e-01 3.79831722e-35]
[8.07443779e-01 5.00000000e-01 3.82487259e-01]
[1.92556221e-01 5.00000000e-01 3.82487259e-01]
[8.07443779e-01 5.00000000e-01 6.17512741e-01]
[1.92556221e-01 5.00000000e-01 6.17512741e-01]
[5.00000000e-01 6.17512741e-01 1.92556221e-01]
[5.00000000e-01 6.17512741e-01 8.07443779e-01]
[5.00000000e-01 3.82487259e-01 1.92556221e-01]
[5.00000000e-01 3.82487259e-01 8.07443779e-01]
[6.17512741e-01 8.07443779e-01 5.00000000e-01]
[6.17512741e-01 1.92556221e-01 5.00000000e-01]
[3.82487259e-01 8.07443779e-01 5.00000000e-01]
[3.82487259e-01 1.92556221e-01 5.00000000e-01]]
cellpar = Cell([[10.140964172677498, 2.049652579646674e-32, 9.657475499776757e-33], [8.438104375018094e-32, 10.140964172677498, -1.0392780011183098e-18], [-1.3438890773536293e-32, -1.0392780011183063e-18, 10.140964172677498]])
forces = [[-8.33313560e-32 -3.12492585e-32 3.20252260e-51]
[ 2.60019166e-64 3.12492585e-32 -3.20252260e-51]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.46692222e-64 -4.16656780e-32 4.27003013e-51]
[-1.82287341e-32 1.06750753e-50 -1.04164195e-31]
[ 1.56246293e-32 3.15798982e-65 1.48796970e-65]
[ 1.49307614e-09 1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 -1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 -1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 1.49307614e-09 -1.49307614e-09]
[-1.49307614e-09 -1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 -1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 -1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 -1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 -1.49307614e-09 1.49307614e-09]
[ 1.49307614e-09 1.49307614e-09 1.49307614e-09]
[-1.49307614e-09 1.49307614e-09 -1.49307614e-09]
[ 1.49307614e-09 -1.49307614e-09 -1.49307614e-09]
[-1.04164195e-32 4.14965143e-11 -1.32518696e-09]
[ 5.20820975e-33 -4.14965143e-11 -1.32518696e-09]
[ 3.58064420e-32 4.14965143e-11 1.32518696e-09]
[ 1.04164195e-32 -4.14965143e-11 1.32518696e-09]
[-1.32518696e-09 -4.25269370e-30 4.14965143e-11]
[-1.32518696e-09 4.25269370e-30 -4.14965143e-11]
[ 1.32518696e-09 -4.21102802e-30 4.14965143e-11]
[ 1.32518696e-09 4.25350749e-30 -4.14965143e-11]
[ 4.14965143e-11 -1.32518696e-09 1.35830173e-28]
[-4.14965143e-11 -1.32518696e-09 1.35761164e-28]
[ 4.14965143e-11 1.32518696e-09 -1.35757258e-28]
[-4.14965143e-11 1.32518696e-09 -1.35830173e-28]
[ 4.14965143e-11 -1.35809340e-28 1.32518696e-09]
[-4.14965143e-11 -1.35809340e-28 1.32518696e-09]
[ 4.14965143e-11 1.35934337e-28 -1.32518696e-09]
[-4.14965143e-11 1.35767675e-28 -1.32518696e-09]
[ 4.16656780e-32 -1.32518696e-09 -4.14965143e-11]
[-1.10816214e-41 -1.32518696e-09 4.14965143e-11]
[ 1.10816214e-41 1.32518696e-09 -4.14965143e-11]
[ 4.16656780e-32 1.32518696e-09 4.14965143e-11]
[-1.32518696e-09 4.14965143e-11 -4.25269370e-30]
[-1.32518696e-09 -4.14965143e-11 4.29435938e-30]
[ 1.32518696e-09 4.14965143e-11 -4.21102802e-30]
[ 1.32518696e-09 -4.14965143e-11 4.25269370e-30]]
stress = [3.44900165e-12 3.44900165e-12 3.44900165e-12 7.08665315e-29
7.99044017e-35 1.48378424e-51]
energy per atom = -4.55048162471585
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0