element(s):
['Al', 'Mg']
AFLOW prototype label:
A12B17_cI58_217_g_acg
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082']
model name:
EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg']
representative atom coordinates = [[0.09044283 0.09044283 0.72399288]
[0. 0. 0. ]
[0.17239686 0.17239686 0.17239686]
[0.35667725 0.35667725 0.95944082]]
spacegroup = 217
cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]]
=========================================
Step Time Energy fmax
BFGS: 0 14:16:14 -133.995230 0.1945
BFGS: 1 14:16:14 -134.008241 0.1735
BFGS: 2 14:16:15 -134.062144 0.0561
BFGS: 3 14:16:15 -134.063318 0.0549
BFGS: 4 14:16:15 -134.066777 0.0507
BFGS: 5 14:16:15 -134.068113 0.0489
BFGS: 6 14:16:15 -134.068669 0.0481
BFGS: 7 14:16:15 -134.069039 0.0472
BFGS: 8 14:16:15 -134.069848 0.0443
BFGS: 9 14:16:15 -134.071067 0.0383
BFGS: 10 14:16:15 -134.072378 0.0297
BFGS: 11 14:16:15 -134.073140 0.0236
BFGS: 12 14:16:15 -134.073528 0.0209
BFGS: 13 14:16:16 -134.073919 0.0188
BFGS: 14 14:16:16 -134.074500 0.0181
BFGS: 15 14:16:16 -134.075059 0.0130
BFGS: 16 14:16:16 -134.075326 0.0103
BFGS: 17 14:16:16 -134.075394 0.0106
BFGS: 18 14:16:16 -134.075433 0.0102
BFGS: 19 14:16:16 -134.075525 0.0089
BFGS: 20 14:16:16 -134.075694 0.0073
BFGS: 21 14:16:16 -134.075928 0.0074
BFGS: 22 14:16:16 -134.076091 0.0042
BFGS: 23 14:16:16 -134.076135 0.0015
BFGS: 24 14:16:16 -134.076139 0.0011
BFGS: 25 14:16:16 -134.076139 0.0009
BFGS: 26 14:16:17 -134.076140 0.0006
BFGS: 27 14:16:17 -134.076141 0.0005
BFGS: 28 14:16:17 -134.076142 0.0002
BFGS: 29 14:16:17 -134.076142 0.0001
BFGS: 30 14:16:17 -134.076142 0.0000
BFGS: 31 14:16:17 -134.076142 0.0000
BFGS: 32 14:16:17 -134.076142 0.0000
BFGS: 33 14:16:17 -134.076142 0.0000
Minimization converged after 33 steps.
Maximum force component: 9.357250693837444e-10 eV/Angstrom
Maximum stress component: 3.69375714578176e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis = [[9.03418314e-02 9.03418314e-02 7.21053507e-01]
[9.09658169e-01 9.09658169e-01 7.21053507e-01]
[9.09658169e-01 9.03418314e-02 2.78946493e-01]
[9.03418314e-02 9.09658169e-01 2.78946493e-01]
[7.21053507e-01 9.03418314e-02 9.03418314e-02]
[7.21053507e-01 9.09658169e-01 9.09658169e-01]
[2.78946493e-01 9.09658169e-01 9.03418314e-02]
[2.78946493e-01 9.03418314e-02 9.09658169e-01]
[9.03418314e-02 7.21053507e-01 9.03418314e-02]
[9.09658169e-01 7.21053507e-01 9.09658169e-01]
[9.03418314e-02 2.78946493e-01 9.09658169e-01]
[9.09658169e-01 2.78946493e-01 9.03418314e-02]
[5.90341831e-01 5.90341831e-01 2.21053507e-01]
[4.09658169e-01 4.09658169e-01 2.21053507e-01]
[4.09658169e-01 5.90341831e-01 7.78946493e-01]
[5.90341831e-01 4.09658169e-01 7.78946493e-01]
[2.21053507e-01 5.90341831e-01 5.90341831e-01]
[2.21053507e-01 4.09658169e-01 4.09658169e-01]
[7.78946493e-01 4.09658169e-01 5.90341831e-01]
[7.78946493e-01 5.90341831e-01 4.09658169e-01]
[5.90341831e-01 2.21053507e-01 5.90341831e-01]
[4.09658169e-01 2.21053507e-01 4.09658169e-01]
[5.90341831e-01 7.78946493e-01 4.09658169e-01]
[4.09658169e-01 7.78946493e-01 5.90341831e-01]
[4.21917448e-17 4.21917448e-17 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.72385524e-01 1.72385524e-01 1.72385524e-01]
[8.27614476e-01 8.27614476e-01 1.72385524e-01]
[8.27614476e-01 1.72385524e-01 8.27614476e-01]
[1.72385524e-01 8.27614476e-01 8.27614476e-01]
[6.72385524e-01 6.72385524e-01 6.72385524e-01]
[3.27614476e-01 3.27614476e-01 6.72385524e-01]
[3.27614476e-01 6.72385524e-01 3.27614476e-01]
[6.72385524e-01 3.27614476e-01 3.27614476e-01]
[3.56558862e-01 3.56558862e-01 9.59315259e-01]
[6.43441138e-01 6.43441138e-01 9.59315259e-01]
[6.43441138e-01 3.56558862e-01 4.06847409e-02]
[3.56558862e-01 6.43441138e-01 4.06847409e-02]
[9.59315259e-01 3.56558862e-01 3.56558862e-01]
[9.59315259e-01 6.43441138e-01 6.43441138e-01]
[4.06847409e-02 6.43441138e-01 3.56558862e-01]
[4.06847409e-02 3.56558862e-01 6.43441138e-01]
[3.56558862e-01 9.59315259e-01 3.56558862e-01]
[6.43441138e-01 9.59315259e-01 6.43441138e-01]
[3.56558862e-01 4.06847409e-02 6.43441138e-01]
[6.43441138e-01 4.06847409e-02 3.56558862e-01]
[8.56558862e-01 8.56558862e-01 4.59315259e-01]
[1.43441138e-01 1.43441138e-01 4.59315259e-01]
[1.43441138e-01 8.56558862e-01 5.40684741e-01]
[8.56558862e-01 1.43441138e-01 5.40684741e-01]
[4.59315259e-01 8.56558862e-01 8.56558862e-01]
[4.59315259e-01 1.43441138e-01 1.43441138e-01]
[5.40684741e-01 1.43441138e-01 8.56558862e-01]
[5.40684741e-01 8.56558862e-01 1.43441138e-01]
[8.56558862e-01 4.59315259e-01 8.56558862e-01]
[1.43441138e-01 4.59315259e-01 1.43441138e-01]
[8.56558862e-01 5.40684741e-01 1.43441138e-01]
[1.43441138e-01 5.40684741e-01 8.56558862e-01]]
cellpar = Cell([[10.505213844497062, -8.13769123056572e-33, -2.4758660444297372e-33], [4.469295403226851e-32, 10.505213844497062, 2.647342858565554e-19], [-7.09393473536327e-33, 2.6473428585656365e-19, 10.505213844497062]])
forces = [[-1.12343366e-10 -1.12343366e-10 -9.24630343e-10]
[ 1.12343366e-10 1.12343366e-10 -9.24630343e-10]
[ 1.12343366e-10 -1.12343366e-10 9.24630343e-10]
[-1.12343366e-10 1.12343366e-10 9.24630343e-10]
[-9.24630343e-10 -1.12343366e-10 -1.12343366e-10]
[-9.24630343e-10 1.12343366e-10 1.12343366e-10]
[ 9.24630343e-10 1.12343366e-10 -1.12343366e-10]
[ 9.24630343e-10 -1.12343366e-10 1.12343366e-10]
[-1.12343366e-10 -9.24630343e-10 -1.12343366e-10]
[ 1.12343366e-10 -9.24630343e-10 1.12343366e-10]
[-1.12343366e-10 9.24630343e-10 1.12343366e-10]
[ 1.12343366e-10 9.24630343e-10 -1.12343366e-10]
[-1.12343366e-10 -1.12343366e-10 -9.24630343e-10]
[ 1.12343366e-10 1.12343366e-10 -9.24630343e-10]
[ 1.12343366e-10 -1.12343366e-10 9.24630343e-10]
[-1.12343366e-10 1.12343366e-10 9.24630343e-10]
[-9.24630343e-10 -1.12343366e-10 -1.12343366e-10]
[-9.24630343e-10 1.12343366e-10 1.12343366e-10]
[ 9.24630343e-10 1.12343366e-10 -1.12343366e-10]
[ 9.24630343e-10 -1.12343366e-10 1.12343366e-10]
[-1.12343366e-10 -9.24630343e-10 -1.12343366e-10]
[ 1.12343366e-10 -9.24630343e-10 1.12343366e-10]
[-1.12343366e-10 9.24630343e-10 1.12343366e-10]
[ 1.12343366e-10 9.24630343e-10 -1.12343366e-10]
[-1.07905632e-32 -1.07905632e-32 -1.07905632e-32]
[-1.07905632e-32 -1.07905632e-32 -1.07905632e-32]
[-9.35725069e-10 -9.35725069e-10 -9.35725069e-10]
[ 9.35725069e-10 9.35725069e-10 -9.35725069e-10]
[ 9.35725069e-10 -9.35725069e-10 9.35725069e-10]
[-9.35725069e-10 9.35725069e-10 9.35725069e-10]
[-9.35725069e-10 -9.35725069e-10 -9.35725069e-10]
[ 9.35725069e-10 9.35725069e-10 -9.35725069e-10]
[ 9.35725069e-10 -9.35725069e-10 9.35725069e-10]
[-9.35725069e-10 9.35725069e-10 9.35725069e-10]
[ 5.51942109e-10 5.51942109e-10 3.94357106e-10]
[-5.51942109e-10 -5.51942109e-10 3.94357106e-10]
[-5.51942109e-10 5.51942109e-10 -3.94357106e-10]
[ 5.51942109e-10 -5.51942109e-10 -3.94357106e-10]
[ 3.94357106e-10 5.51942109e-10 5.51942109e-10]
[ 3.94357106e-10 -5.51942109e-10 -5.51942109e-10]
[-3.94357106e-10 -5.51942109e-10 5.51942109e-10]
[-3.94357106e-10 5.51942109e-10 -5.51942109e-10]
[ 5.51942109e-10 3.94357106e-10 5.51942109e-10]
[-5.51942109e-10 3.94357106e-10 -5.51942109e-10]
[ 5.51942109e-10 -3.94357106e-10 -5.51942109e-10]
[-5.51942109e-10 -3.94357106e-10 5.51942109e-10]
[ 5.51942109e-10 5.51942109e-10 3.94357106e-10]
[-5.51942109e-10 -5.51942109e-10 3.94357106e-10]
[-5.51942109e-10 5.51942109e-10 -3.94357106e-10]
[ 5.51942109e-10 -5.51942109e-10 -3.94357106e-10]
[ 3.94357106e-10 5.51942109e-10 5.51942109e-10]
[ 3.94357106e-10 -5.51942109e-10 -5.51942109e-10]
[-3.94357106e-10 -5.51942109e-10 5.51942109e-10]
[-3.94357106e-10 5.51942109e-10 -5.51942109e-10]
[ 5.51942109e-10 3.94357106e-10 5.51942109e-10]
[-5.51942109e-10 3.94357106e-10 -5.51942109e-10]
[ 5.51942109e-10 -3.94357106e-10 -5.51942109e-10]
[-5.51942109e-10 -3.94357106e-10 5.51942109e-10]]
stress = [-3.69375715e-11 -3.69375715e-11 -3.69375715e-11 -9.53175830e-28
1.48918757e-34 -1.93485640e-50]
energy per atom = -2.3116576238715827
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0