element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:19:51 -359.843389 0.836065
BFGS: 1 16:19:52 -360.229098 0.368467
BFGS: 2 16:19:52 -360.392560 0.333806
BFGS: 3 16:19:52 -360.597022 0.486196
BFGS: 4 16:19:52 -361.065867 0.725995
BFGS: 5 16:19:52 -361.715196 1.296720
BFGS: 6 16:19:52 -362.228926 1.863533
BFGS: 7 16:19:53 -362.482451 2.123222
BFGS: 8 16:19:53 -363.054818 1.988466
BFGS: 9 16:19:53 -364.407415 1.453605
BFGS: 10 16:19:53 -364.971132 1.097471
BFGS: 11 16:19:53 -365.776899 0.628365
BFGS: 12 16:19:53 -366.178484 0.511461
BFGS: 13 16:19:54 -366.387795 0.451562
BFGS: 14 16:19:54 -366.579521 0.244683
BFGS: 15 16:19:54 -366.632983 0.233909
BFGS: 16 16:19:55 -366.641764 0.230227
BFGS: 17 16:19:55 -366.647162 0.224848
BFGS: 18 16:19:56 -366.654561 0.216095
BFGS: 19 16:19:56 -366.671382 0.194645
BFGS: 20 16:19:56 -366.690572 0.171800
BFGS: 21 16:19:57 -366.711063 0.216118
BFGS: 22 16:19:57 -366.732316 0.241849
BFGS: 23 16:19:57 -366.753421 0.250793
BFGS: 24 16:19:57 -366.773467 0.244502
BFGS: 25 16:19:58 -366.791578 0.224147
BFGS: 26 16:19:58 -366.806905 0.190292
BFGS: 27 16:19:58 -366.818582 0.142352
BFGS: 28 16:19:58 -366.825593 0.076561
BFGS: 29 16:19:58 -366.827026 0.027353
BFGS: 30 16:19:59 -366.827259 0.011823
BFGS: 31 16:19:59 -366.827377 0.000959
BFGS: 32 16:19:59 -366.827380 0.000290
BFGS: 33 16:19:59 -366.827380 0.000056
BFGS: 34 16:19:59 -366.827380 0.000022
BFGS: 35 16:19:59 -366.827380 0.000004
BFGS: 36 16:19:59 -366.827380 0.000000
BFGS: 37 16:19:59 -366.827380 0.000000
Minimization converged after 37 steps.
Maximum force component: 3.936573980345994e-09 eV/Angstrom
Maximum stress component: 3.5514074106975244e-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', '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 = [[7.67987478e-34 7.70371978e-34 7.70371978e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.09310139e-01 1.09310139e-01 1.09310139e-01]
[8.90689861e-01 8.90689861e-01 1.09310139e-01]
[8.90689861e-01 1.09310139e-01 8.90689861e-01]
[1.09310139e-01 8.90689861e-01 8.90689861e-01]
[6.09310139e-01 6.09310139e-01 6.09310139e-01]
[3.90689861e-01 3.90689861e-01 6.09310139e-01]
[3.90689861e-01 6.09310139e-01 3.90689861e-01]
[6.09310139e-01 3.90689861e-01 3.90689861e-01]
[6.76056285e-02 6.76056285e-02 2.93019483e-01]
[9.32394371e-01 9.32394371e-01 2.93019483e-01]
[9.32394371e-01 6.76056285e-02 7.06980517e-01]
[6.76056285e-02 9.32394371e-01 7.06980517e-01]
[2.93019483e-01 6.76056285e-02 6.76056285e-02]
[2.93019483e-01 9.32394371e-01 9.32394371e-01]
[7.06980517e-01 9.32394371e-01 6.76056285e-02]
[7.06980517e-01 6.76056285e-02 9.32394371e-01]
[6.76056285e-02 2.93019483e-01 6.76056285e-02]
[9.32394371e-01 2.93019483e-01 9.32394371e-01]
[6.76056285e-02 7.06980517e-01 9.32394371e-01]
[9.32394371e-01 7.06980517e-01 6.76056285e-02]
[5.67605629e-01 5.67605629e-01 7.93019483e-01]
[4.32394371e-01 4.32394371e-01 7.93019483e-01]
[4.32394371e-01 5.67605629e-01 2.06980517e-01]
[5.67605629e-01 4.32394371e-01 2.06980517e-01]
[7.93019483e-01 5.67605629e-01 5.67605629e-01]
[7.93019483e-01 4.32394371e-01 4.32394371e-01]
[2.06980517e-01 4.32394371e-01 5.67605629e-01]
[2.06980517e-01 5.67605629e-01 4.32394371e-01]
[5.67605629e-01 7.93019483e-01 5.67605629e-01]
[4.32394371e-01 7.93019483e-01 4.32394371e-01]
[5.67605629e-01 2.06980517e-01 4.32394371e-01]
[4.32394371e-01 2.06980517e-01 5.67605629e-01]
[5.05199048e-01 8.65505763e-01 7.32729911e-01]
[4.94800952e-01 1.34494237e-01 7.32729911e-01]
[4.94800952e-01 8.65505763e-01 2.67270089e-01]
[5.05199048e-01 1.34494237e-01 2.67270089e-01]
[7.32729911e-01 5.05199048e-01 8.65505763e-01]
[7.32729911e-01 4.94800952e-01 1.34494237e-01]
[2.67270089e-01 4.94800952e-01 8.65505763e-01]
[2.67270089e-01 5.05199048e-01 1.34494237e-01]
[8.65505763e-01 7.32729911e-01 5.05199048e-01]
[1.34494237e-01 7.32729911e-01 4.94800952e-01]
[8.65505763e-01 2.67270089e-01 4.94800952e-01]
[1.34494237e-01 2.67270089e-01 5.05199048e-01]
[8.65505763e-01 5.05199048e-01 7.32729911e-01]
[1.34494237e-01 4.94800952e-01 7.32729911e-01]
[8.65505763e-01 4.94800952e-01 2.67270089e-01]
[1.34494237e-01 5.05199048e-01 2.67270089e-01]
[5.05199048e-01 7.32729911e-01 8.65505763e-01]
[4.94800952e-01 7.32729911e-01 1.34494237e-01]
[4.94800952e-01 2.67270089e-01 8.65505763e-01]
[5.05199048e-01 2.67270089e-01 1.34494237e-01]
[7.32729911e-01 8.65505763e-01 5.05199048e-01]
[7.32729911e-01 1.34494237e-01 4.94800952e-01]
[2.67270089e-01 8.65505763e-01 4.94800952e-01]
[2.67270089e-01 1.34494237e-01 5.05199048e-01]
[5.19904797e-03 3.65505763e-01 2.32729911e-01]
[9.94800952e-01 6.34494237e-01 2.32729911e-01]
[9.94800952e-01 3.65505763e-01 7.67270089e-01]
[5.19904797e-03 6.34494237e-01 7.67270089e-01]
[2.32729911e-01 5.19904797e-03 3.65505763e-01]
[2.32729911e-01 9.94800952e-01 6.34494237e-01]
[7.67270089e-01 9.94800952e-01 3.65505763e-01]
[7.67270089e-01 5.19904797e-03 6.34494237e-01]
[3.65505763e-01 2.32729911e-01 5.19904797e-03]
[6.34494237e-01 2.32729911e-01 9.94800952e-01]
[3.65505763e-01 7.67270089e-01 9.94800952e-01]
[6.34494237e-01 7.67270089e-01 5.19904797e-03]
[3.65505763e-01 5.19904797e-03 2.32729911e-01]
[6.34494237e-01 9.94800952e-01 2.32729911e-01]
[3.65505763e-01 9.94800952e-01 7.67270089e-01]
[6.34494237e-01 5.19904797e-03 7.67270089e-01]
[5.19904797e-03 2.32729911e-01 3.65505763e-01]
[9.94800952e-01 2.32729911e-01 6.34494237e-01]
[9.94800952e-01 7.67270089e-01 3.65505763e-01]
[5.19904797e-03 7.67270089e-01 6.34494237e-01]
[2.32729911e-01 3.65505763e-01 5.19904797e-03]
[2.32729911e-01 6.34494237e-01 9.94800952e-01]
[7.67270089e-01 3.65505763e-01 9.94800952e-01]
[7.67270089e-01 6.34494237e-01 5.19904797e-03]]
cellpar = Cell([[12.343660947011667, 4.2208672097368213e-32, 6.610144158428678e-33], [2.9448111376233466e-32, 12.343660947011667, -3.6561614389038624e-18], [-1.723678502850533e-32, -3.656161438903628e-18, 12.343660947011667]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.78364311e-09 1.78364311e-09 1.78364311e-09]
[-1.78364311e-09 -1.78364311e-09 1.78364311e-09]
[-1.78364311e-09 1.78364311e-09 -1.78364311e-09]
[ 1.78364311e-09 -1.78364311e-09 -1.78364311e-09]
[ 1.78364311e-09 1.78364311e-09 1.78364311e-09]
[-1.78364311e-09 -1.78364311e-09 1.78364311e-09]
[-1.78364311e-09 1.78364311e-09 -1.78364311e-09]
[ 1.78364311e-09 -1.78364311e-09 -1.78364311e-09]
[ 1.69769359e-09 1.69769359e-09 -4.05464559e-10]
[-1.69769359e-09 -1.69769359e-09 -4.05464559e-10]
[-1.69769359e-09 1.69769359e-09 4.05464559e-10]
[ 1.69769359e-09 -1.69769359e-09 4.05464559e-10]
[-4.05464559e-10 1.69769359e-09 1.69769359e-09]
[-4.05464559e-10 -1.69769359e-09 -1.69769359e-09]
[ 4.05464559e-10 -1.69769359e-09 1.69769359e-09]
[ 4.05464559e-10 1.69769359e-09 -1.69769359e-09]
[ 1.69769359e-09 -4.05464559e-10 1.69769359e-09]
[-1.69769359e-09 -4.05464559e-10 -1.69769359e-09]
[ 1.69769359e-09 4.05464559e-10 -1.69769359e-09]
[-1.69769359e-09 4.05464559e-10 1.69769359e-09]
[ 1.69769359e-09 1.69769359e-09 -4.05464559e-10]
[-1.69769359e-09 -1.69769359e-09 -4.05464559e-10]
[-1.69769359e-09 1.69769359e-09 4.05464559e-10]
[ 1.69769359e-09 -1.69769359e-09 4.05464559e-10]
[-4.05464559e-10 1.69769359e-09 1.69769359e-09]
[-4.05464559e-10 -1.69769359e-09 -1.69769359e-09]
[ 4.05464559e-10 -1.69769359e-09 1.69769359e-09]
[ 4.05464559e-10 1.69769359e-09 -1.69769359e-09]
[ 1.69769359e-09 -4.05464559e-10 1.69769359e-09]
[-1.69769359e-09 -4.05464559e-10 -1.69769359e-09]
[ 1.69769359e-09 4.05464559e-10 -1.69769359e-09]
[-1.69769359e-09 4.05464559e-10 1.69769359e-09]
[ 6.70991043e-10 3.93657398e-09 -3.31922386e-09]
[-6.70991043e-10 -3.93657398e-09 -3.31922386e-09]
[-6.70991043e-10 3.93657398e-09 3.31922386e-09]
[ 6.70991043e-10 -3.93657398e-09 3.31922386e-09]
[-3.31922386e-09 6.70991043e-10 3.93657398e-09]
[-3.31922386e-09 -6.70991043e-10 -3.93657398e-09]
[ 3.31922386e-09 -6.70991043e-10 3.93657398e-09]
[ 3.31922386e-09 6.70991043e-10 -3.93657398e-09]
[ 3.93657398e-09 -3.31922386e-09 6.70991043e-10]
[-3.93657398e-09 -3.31922386e-09 -6.70991043e-10]
[ 3.93657398e-09 3.31922386e-09 -6.70991043e-10]
[-3.93657398e-09 3.31922386e-09 6.70991043e-10]
[ 3.93657398e-09 6.70991043e-10 -3.31922386e-09]
[-3.93657398e-09 -6.70991043e-10 -3.31922386e-09]
[ 3.93657398e-09 -6.70991043e-10 3.31922386e-09]
[-3.93657398e-09 6.70991043e-10 3.31922386e-09]
[ 6.70991043e-10 -3.31922386e-09 3.93657398e-09]
[-6.70991043e-10 -3.31922386e-09 -3.93657398e-09]
[-6.70991043e-10 3.31922386e-09 3.93657398e-09]
[ 6.70991043e-10 3.31922386e-09 -3.93657398e-09]
[-3.31922386e-09 3.93657398e-09 6.70991043e-10]
[-3.31922386e-09 -3.93657398e-09 -6.70991043e-10]
[ 3.31922386e-09 3.93657398e-09 -6.70991043e-10]
[ 3.31922386e-09 -3.93657398e-09 6.70991043e-10]
[ 6.70991043e-10 3.93657398e-09 -3.31922386e-09]
[-6.70991043e-10 -3.93657398e-09 -3.31922386e-09]
[-6.70991043e-10 3.93657398e-09 3.31922386e-09]
[ 6.70991043e-10 -3.93657398e-09 3.31922386e-09]
[-3.31922386e-09 6.70991043e-10 3.93657398e-09]
[-3.31922386e-09 -6.70991043e-10 -3.93657398e-09]
[ 3.31922386e-09 -6.70991043e-10 3.93657398e-09]
[ 3.31922386e-09 6.70991043e-10 -3.93657398e-09]
[ 3.93657398e-09 -3.31922386e-09 6.70991043e-10]
[-3.93657398e-09 -3.31922386e-09 -6.70991043e-10]
[ 3.93657398e-09 3.31922386e-09 -6.70991043e-10]
[-3.93657398e-09 3.31922386e-09 6.70991043e-10]
[ 3.93657398e-09 6.70991043e-10 -3.31922386e-09]
[-3.93657398e-09 -6.70991043e-10 -3.31922386e-09]
[ 3.93657398e-09 -6.70991043e-10 3.31922386e-09]
[-3.93657398e-09 6.70991043e-10 3.31922386e-09]
[ 6.70991043e-10 -3.31922386e-09 3.93657398e-09]
[-6.70991043e-10 -3.31922386e-09 -3.93657398e-09]
[-6.70991043e-10 3.31922386e-09 3.93657398e-09]
[ 6.70991043e-10 3.31922386e-09 -3.93657398e-09]
[-3.31922386e-09 3.93657398e-09 6.70991043e-10]
[-3.31922386e-09 -3.93657398e-09 -6.70991043e-10]
[ 3.31922386e-09 3.93657398e-09 -6.70991043e-10]
[ 3.31922386e-09 -3.93657398e-09 6.70991043e-10]]
stress = [-3.55140741e-11 -3.55140741e-11 -3.55140741e-11 -1.43121846e-27
8.14264092e-60 -1.70042118e-59]
energy per atom = -4.473504629726128
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0