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 17:35:49 -209.145829 0.288412
BFGS: 1 17:35:49 -209.156708 0.281837
BFGS: 2 17:35:49 -209.189347 0.239937
BFGS: 3 17:35:49 -209.193572 0.232883
BFGS: 4 17:35:49 -209.220226 0.190749
BFGS: 5 17:35:50 -209.241642 0.153086
BFGS: 6 17:35:50 -209.260276 0.143672
BFGS: 7 17:35:50 -209.277274 0.152829
BFGS: 8 17:35:50 -209.293036 0.149137
BFGS: 9 17:35:51 -209.307165 0.127752
BFGS: 10 17:35:51 -209.318033 0.078122
BFGS: 11 17:35:51 -209.321155 0.032823
BFGS: 12 17:35:51 -209.321968 0.013574
BFGS: 13 17:35:51 -209.322125 0.008761
BFGS: 14 17:35:52 -209.322144 0.004874
BFGS: 15 17:35:52 -209.322153 0.001145
BFGS: 16 17:35:52 -209.322155 0.000187
BFGS: 17 17:35:53 -209.322155 0.000044
BFGS: 18 17:35:53 -209.322155 0.000004
BFGS: 19 17:35:53 -209.322155 0.000001
BFGS: 20 17:35:53 -209.322155 0.000000
BFGS: 21 17:35:53 -209.322155 0.000000
BFGS: 22 17:35:54 -209.322155 0.000000
Minimization converged after 22 steps.
Maximum force component: 1.4930759001848446e-09 eV/Angstrom
Maximum stress component: 3.4491770930328035e-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 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[8.07956450e-36 5.00000000e-01 2.50000000e-01]
[6.38868935e-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]
[1.38421363e-37 3.07443779e-01 1.17512741e-01]
[0.00000000e+00 6.92556221e-01 1.17512741e-01]
[1.25776307e-37 3.07443779e-01 8.82487259e-01]
[0.00000000e+00 6.92556221e-01 8.82487259e-01]
[1.17512741e-01 0.00000000e+00 3.07443779e-01]
[1.17512741e-01 0.00000000e+00 6.92556221e-01]
[8.82487259e-01 4.74789653e-36 3.07443779e-01]
[8.82487259e-01 0.00000000e+00 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 0.00000000e+00]
[6.92556221e-01 8.82487259e-01 0.00000000e+00]
[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([[10.1409641726775, 1.3843112082921677e-33, -6.126025901943024e-33], [5.468497812361568e-32, 10.1409641726775, -9.59160027090966e-19], [7.269059206048002e-33, -9.59160027090972e-19, 10.1409641726775]])
forces = [[ 2.49994068e-31 2.08328390e-32 -1.97042669e-51]
[-2.70826907e-31 -4.16656780e-32 4.16656780e-32]
[ 2.24681465e-64 4.16656780e-32 -3.94085337e-51]
[ 4.19496907e-64 8.33313560e-32 -4.16656780e-32]
[ 1.49330120e-65 -1.97042669e-51 2.08328390e-32]
[-4.16656780e-32 -7.88170674e-51 8.33313560e-32]
[ 1.49307590e-09 1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 -1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 -1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 1.49307590e-09 -1.49307590e-09]
[-1.49307590e-09 -1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 -1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 -1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 -1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 -1.49307590e-09 1.49307590e-09]
[ 1.49307590e-09 1.49307590e-09 1.49307590e-09]
[-1.49307590e-09 1.49307590e-09 -1.49307590e-09]
[ 1.49307590e-09 -1.49307590e-09 -1.49307590e-09]
[ 8.33313560e-32 4.15004717e-11 -1.32518970e-09]
[-1.17368867e-42 -4.15004717e-11 -1.32518970e-09]
[-8.33313560e-32 4.15004717e-11 1.32518970e-09]
[ 7.26107487e-43 -4.15004717e-11 1.32518970e-09]
[-1.32518970e-09 -4.00855907e-30 4.15004717e-11]
[-1.32518970e-09 4.00855907e-30 -4.15004717e-11]
[ 1.32518970e-09 -3.84189635e-30 4.15004717e-11]
[ 1.32518970e-09 3.84189635e-30 -4.15004717e-11]
[ 4.15004717e-11 -1.32518970e-09 1.25423385e-28]
[-4.15004717e-11 -1.32518970e-09 1.25340053e-28]
[ 4.15004717e-11 1.32518970e-09 -1.25423385e-28]
[-4.15004717e-11 1.32518970e-09 -1.25340053e-28]
[ 4.15004717e-11 -1.25381719e-28 1.32518970e-09]
[-4.15004717e-11 -1.25465050e-28 1.32518970e-09]
[ 4.15004717e-11 1.25194223e-28 -1.32518970e-09]
[-4.15004717e-11 1.25381719e-28 -1.32518970e-09]
[-2.08328390e-32 -1.32518970e-09 -4.15004717e-11]
[-1.45829873e-31 -1.32518970e-09 4.15004717e-11]
[-1.87495551e-31 1.32518970e-09 -4.15004717e-11]
[-6.24985170e-32 1.32518970e-09 4.15004717e-11]
[-1.32518970e-09 4.15004717e-11 -4.07105758e-30]
[-1.32518970e-09 -4.15004717e-11 3.88356203e-30]
[ 1.32518970e-09 4.15004717e-11 -3.80023068e-30]
[ 1.32518970e-09 -4.15004717e-11 3.82106351e-30]]
stress = [3.44917709e-12 3.44917709e-12 3.44917709e-12 5.18072904e-29
3.99522008e-35 5.66055165e-52]
energy per atom = -4.550481624715842
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0