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_HuangDongLiu_2018_Si__MO_050147023220_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 16:38:18 -210.138914 0.762455
BFGS: 1 16:38:18 -210.292163 0.414155
BFGS: 2 16:38:18 -210.375866 0.170816
BFGS: 3 16:38:18 -210.386930 0.163653
BFGS: 4 16:38:18 -210.392571 0.157412
BFGS: 5 16:38:18 -210.395081 0.153377
BFGS: 6 16:38:18 -210.398559 0.145791
BFGS: 7 16:38:18 -210.403319 0.133135
BFGS: 8 16:38:18 -210.412692 0.126486
BFGS: 9 16:38:18 -210.424380 0.122816
BFGS: 10 16:38:18 -210.435354 0.111506
BFGS: 11 16:38:18 -210.442114 0.050461
BFGS: 12 16:38:18 -210.442772 0.014541
BFGS: 13 16:38:18 -210.442847 0.000575
BFGS: 14 16:38:18 -210.442847 0.000103
BFGS: 15 16:38:18 -210.442847 0.000015
BFGS: 16 16:38:18 -210.442847 0.000003
BFGS: 17 16:38:18 -210.442847 0.000000
BFGS: 18 16:38:18 -210.442847 0.000000
Minimization converged after 18 steps.
Maximum force component: 7.272298249705325e-09 eV/Angstrom
Maximum stress component: 4.030741554466521e-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']
basis = [[2.50000000e-01 1.89238273e-35 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]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[3.29138323e-36 5.00000000e-01 7.50000000e-01]
[6.83815379e-01 6.83815379e-01 6.83815379e-01]
[3.16184621e-01 3.16184621e-01 6.83815379e-01]
[3.16184621e-01 6.83815379e-01 3.16184621e-01]
[6.83815379e-01 3.16184621e-01 3.16184621e-01]
[1.83815379e-01 1.83815379e-01 8.16184621e-01]
[8.16184621e-01 8.16184621e-01 8.16184621e-01]
[1.83815379e-01 8.16184621e-01 1.83815379e-01]
[8.16184621e-01 1.83815379e-01 1.83815379e-01]
[3.16184621e-01 3.16184621e-01 3.16184621e-01]
[6.83815379e-01 6.83815379e-01 3.16184621e-01]
[6.83815379e-01 3.16184621e-01 6.83815379e-01]
[3.16184621e-01 6.83815379e-01 6.83815379e-01]
[8.16184621e-01 8.16184621e-01 1.83815379e-01]
[1.83815379e-01 1.83815379e-01 1.83815379e-01]
[8.16184621e-01 1.83815379e-01 8.16184621e-01]
[1.83815379e-01 8.16184621e-01 8.16184621e-01]
[8.02712513e-37 3.05557276e-01 1.18585498e-01]
[0.00000000e+00 6.94442724e-01 1.18585498e-01]
[0.00000000e+00 3.05557276e-01 8.81414502e-01]
[0.00000000e+00 6.94442724e-01 8.81414502e-01]
[1.18585498e-01 2.83857409e-35 3.05557276e-01]
[1.18585498e-01 3.78476546e-35 6.94442724e-01]
[8.81414502e-01 9.46191365e-36 3.05557276e-01]
[8.81414502e-01 0.00000000e+00 6.94442724e-01]
[3.05557276e-01 1.18585498e-01 0.00000000e+00]
[6.94442724e-01 1.18585498e-01 0.00000000e+00]
[3.05557276e-01 8.81414502e-01 0.00000000e+00]
[6.94442724e-01 8.81414502e-01 0.00000000e+00]
[8.05557276e-01 5.00000000e-01 3.81414502e-01]
[1.94442724e-01 5.00000000e-01 3.81414502e-01]
[8.05557276e-01 5.00000000e-01 6.18585498e-01]
[1.94442724e-01 5.00000000e-01 6.18585498e-01]
[5.00000000e-01 6.18585498e-01 1.94442724e-01]
[5.00000000e-01 6.18585498e-01 8.05557276e-01]
[5.00000000e-01 3.81414502e-01 1.94442724e-01]
[5.00000000e-01 3.81414502e-01 8.05557276e-01]
[6.18585498e-01 8.05557276e-01 5.00000000e-01]
[6.18585498e-01 1.94442724e-01 5.00000000e-01]
[3.81414502e-01 8.05557276e-01 5.00000000e-01]
[3.81414502e-01 1.94442724e-01 5.00000000e-01]]
cellpar = Cell([[10.177274998662792, 6.831102152915336e-32, 5.2155932170610754e-33], [8.427061397316676e-32, 10.177274998662792, -1.9695153113343996e-18], [-3.0577806822392826e-34, -1.9695153113343957e-18, 10.177274998662792]])
forces = [[-6.97502349e-64 -8.36297330e-32 1.67259466e-31]
[ 6.92477009e-64 8.36297330e-32 -1.61841003e-50]
[ 1.67259466e-31 8.09205016e-51 -4.18148665e-32]
[-1.25633523e-66 -8.09205016e-51 4.18148665e-32]
[ 4.18148665e-32 1.67259466e-31 -3.23682007e-50]
[ 1.25444600e-31 8.41998348e-64 6.42871498e-65]
[-2.40386849e-10 -2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 -2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 -2.40386849e-10 2.40386849e-10]
[ 2.40386849e-10 2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 -2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 -2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 -2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 2.40386849e-10 -2.40386849e-10]
[-2.40386849e-10 -2.40386849e-10 -2.40386849e-10]
[ 2.40386849e-10 -2.40386849e-10 2.40386849e-10]
[-2.40386849e-10 2.40386849e-10 2.40386849e-10]
[ 1.67259466e-31 -8.37640152e-10 7.27229825e-09]
[ 6.71739150e-42 8.37640152e-10 7.27229825e-09]
[-1.67259466e-31 -8.37640152e-10 -7.27229825e-09]
[ 7.15438653e-42 8.37640152e-10 -7.27229825e-09]
[ 7.27229825e-09 1.62268127e-28 -8.37640152e-10]
[ 7.27229825e-09 -1.62100867e-28 8.37640152e-10]
[-7.27229825e-09 1.61933608e-28 -8.37640152e-10]
[-7.27229825e-09 -1.62100867e-28 8.37640152e-10]
[-8.37640152e-10 7.27229825e-09 -1.40717437e-27]
[ 8.37640152e-10 7.27229825e-09 -1.40734163e-27]
[-8.37640152e-10 -7.27229825e-09 1.40717437e-27]
[ 8.37640152e-10 -7.27229825e-09 1.40734163e-27]
[-8.37640152e-10 1.40725800e-27 -7.27229825e-09]
[ 8.37640152e-10 1.40748798e-27 -7.27229825e-09]
[-8.37640152e-10 -1.40715346e-27 7.27229825e-09]
[ 8.37640152e-10 -1.40742526e-27 7.27229825e-09]
[-1.67259466e-31 7.27229825e-09 8.37640152e-10]
[ 1.25444600e-31 7.27229825e-09 -8.37640152e-10]
[ 2.09074332e-31 -7.27229825e-09 8.37640152e-10]
[-1.67259466e-31 -7.27229825e-09 -8.37640152e-10]
[ 7.27229825e-09 -8.37640152e-10 1.62278580e-28]
[ 7.27229825e-09 8.37640152e-10 -1.62268127e-28]
[-7.27229825e-09 -8.37640152e-10 1.61933608e-28]
[-7.27229825e-09 8.37640152e-10 -1.61933608e-28]]
stress = [4.03074155e-11 4.03074155e-11 4.03074155e-11 6.68421138e-30
1.58670495e-34 2.02637750e-52]
energy per atom = -4.574844497994165
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0