element(s):
['Al', 'Mn']
AFLOW prototype label:
A12B_cI26_204_g_a
Parameter names:
['a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4821', '0.81540247', '0.3065872']
model name:
EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Mn']
representative atom coordinates = [[0. 0.81540247 0.3065872 ]
[0. 0. 0. ]]
spacegroup = 204
cell = [[7.4821, 0, 0], [0, 7.4821, 0], [0, 0, 7.4821]]
=========================================
Step Time Energy fmax
BFGS: 0 11:15:51 -108.941282 0.369445
BFGS: 1 11:15:51 -108.986951 0.320338
BFGS: 2 11:15:51 -109.131687 0.220614
BFGS: 3 11:15:51 -109.134460 0.214260
BFGS: 4 11:15:51 -109.161940 0.124677
BFGS: 5 11:15:51 -109.168949 0.071937
BFGS: 6 11:15:51 -109.170572 0.058574
BFGS: 7 11:15:51 -109.173175 0.050020
BFGS: 8 11:15:51 -109.176474 0.045841
BFGS: 9 11:15:51 -109.179861 0.031142
BFGS: 10 11:15:51 -109.181285 0.012429
BFGS: 11 11:15:51 -109.181520 0.002186
BFGS: 12 11:15:51 -109.181530 0.000226
BFGS: 13 11:15:51 -109.181531 0.000021
BFGS: 14 11:15:51 -109.181531 0.000001
BFGS: 15 11:15:51 -109.181531 0.000000
BFGS: 16 11:15:51 -109.181531 0.000000
BFGS: 17 11:15:51 -109.181531 0.000000
Minimization converged after 17 steps.
Maximum force component: 1.8366025821464003e-09 eV/Angstrom
Maximum stress component: 1.3199774689151462e-10 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', 'Mn', 'Mn']
basis = [[4.85870520e-37 8.20456053e-01 3.03894536e-01]
[1.26537834e-37 1.79543947e-01 3.03894536e-01]
[6.24986469e-37 8.20456053e-01 6.96105464e-01]
[0.00000000e+00 1.79543947e-01 6.96105464e-01]
[3.03894536e-01 1.00000000e+00 8.20456053e-01]
[3.03894536e-01 7.14976407e-38 1.79543947e-01]
[6.96105464e-01 1.00000000e+00 8.20456053e-01]
[6.96105464e-01 0.00000000e+00 1.79543947e-01]
[8.20456053e-01 3.03894536e-01 1.00000000e+00]
[1.79543947e-01 3.03894536e-01 1.00000000e+00]
[8.20456053e-01 6.96105464e-01 1.00000000e+00]
[1.79543947e-01 6.96105464e-01 1.00000000e+00]
[5.00000000e-01 3.20456053e-01 8.03894536e-01]
[5.00000000e-01 6.79543947e-01 8.03894536e-01]
[5.00000000e-01 3.20456053e-01 1.96105464e-01]
[5.00000000e-01 6.79543947e-01 1.96105464e-01]
[8.03894536e-01 5.00000000e-01 3.20456053e-01]
[8.03894536e-01 5.00000000e-01 6.79543947e-01]
[1.96105464e-01 5.00000000e-01 3.20456053e-01]
[1.96105464e-01 5.00000000e-01 6.79543947e-01]
[3.20456053e-01 8.03894536e-01 5.00000000e-01]
[6.79543947e-01 8.03894536e-01 5.00000000e-01]
[3.20456053e-01 1.96105464e-01 5.00000000e-01]
[6.79543947e-01 1.96105464e-01 5.00000000e-01]
[0.00000000e+00 1.00000000e+00 1.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[7.532447268821999, -1.1751173341498564e-37, 0.0], [-2.1077054558900427e-37, 7.532447268821999, 0.0], [0.0, 0.0, 7.532447268821999]])
forces = [[-1.54740968e-32 -1.76736305e-09 1.83660258e-09]
[ 1.69247934e-33 1.76736305e-09 1.83660258e-09]
[ 4.94537912e-47 -1.76736305e-09 -1.83660258e-09]
[-4.94537912e-47 1.76736305e-09 -1.83660258e-09]
[ 1.83660258e-09 -2.86523550e-47 -1.76736305e-09]
[ 1.83660258e-09 -2.86523550e-47 1.76736305e-09]
[-1.83660258e-09 2.86523550e-47 -1.76736305e-09]
[-1.83660258e-09 2.86523550e-47 1.76736305e-09]
[-1.76736305e-09 1.83660258e-09 -1.54740968e-32]
[ 1.76736305e-09 1.83660258e-09 0.00000000e+00]
[-1.76736305e-09 -1.83660258e-09 -1.54740968e-32]
[ 1.76736305e-09 -1.83660258e-09 0.00000000e+00]
[-7.73704840e-33 -1.76736305e-09 1.83660258e-09]
[-4.94537912e-47 1.76736305e-09 1.83660258e-09]
[-7.73704840e-33 -1.76736305e-09 -1.83660258e-09]
[-4.94537912e-47 1.76736305e-09 -1.83660258e-09]
[ 1.83660258e-09 1.93426210e-33 -1.76736305e-09]
[ 1.83660258e-09 -1.93426210e-33 1.76736305e-09]
[-1.83660258e-09 3.86852420e-33 -1.76736305e-09]
[-1.83660258e-09 2.86523550e-47 1.76736305e-09]
[-1.76736305e-09 1.83660258e-09 -7.73704840e-33]
[ 1.76736305e-09 1.83660258e-09 0.00000000e+00]
[-1.76736305e-09 -1.83660258e-09 -7.73704840e-33]
[ 1.76736305e-09 -1.83660258e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.31997747e-10 -1.31997747e-10 -1.31997747e-10 0.00000000e+00
0.00000000e+00 -3.62073724e-35]
energy per atom = -4.199289640234816
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0