element(s):
['Al', 'Cu']
AFLOW prototype label:
AB3_oP12_47_al_ejoz
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4', 'y5', 'x6', 'y6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.19', '1.1569541', '0.35947149', '0.66369082', '0.68034657', '0.74517024', '0.16606445', '0.75480173']
model name:
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
representative atom coordinates = [[0. 0. 0. ]
[0.68034657 0.5 0.5 ]
[0. 0.5 0. ]
[0.66369082 0. 0.5 ]
[0.5 0.74517024 0. ]
[0.16606445 0.75480173 0.5 ]]
spacegroup = 47
cell = [[7.19, 0, 0], [0, 8.3185, 0], [0, 0, 2.5846]]
=========================================
Step Time Energy fmax
BFGS: 0 09:10:15 -41.327591 1.5118
BFGS: 1 09:10:16 -41.477721 1.0934
BFGS: 2 09:10:16 -41.639881 0.6888
BFGS: 3 09:10:16 -41.674470 0.6018
BFGS: 4 09:10:16 -41.728148 0.5476
BFGS: 5 09:10:16 -41.775748 0.4723
BFGS: 6 09:10:16 -41.815328 0.4406
BFGS: 7 09:10:16 -41.848359 0.4073
BFGS: 8 09:10:16 -41.876386 0.2643
BFGS: 9 09:10:16 -41.889667 0.2969
BFGS: 10 09:10:16 -41.895191 0.3028
BFGS: 11 09:10:16 -41.901804 0.3080
BFGS: 12 09:10:16 -41.911131 0.3084
BFGS: 13 09:10:16 -41.923090 0.2916
BFGS: 14 09:10:17 -41.935159 0.2563
BFGS: 15 09:10:17 -41.945349 0.2091
BFGS: 16 09:10:17 -41.952208 0.1446
BFGS: 17 09:10:17 -41.955522 0.1207
BFGS: 18 09:10:17 -41.957745 0.0852
BFGS: 19 09:10:17 -41.958642 0.0728
BFGS: 20 09:10:17 -41.959344 0.0454
BFGS: 21 09:10:17 -41.959838 0.0399
BFGS: 22 09:10:17 -41.960065 0.0311
BFGS: 23 09:10:17 -41.960165 0.0234
BFGS: 24 09:10:17 -41.960258 0.0221
BFGS: 25 09:10:17 -41.960358 0.0183
BFGS: 26 09:10:18 -41.960419 0.0158
BFGS: 27 09:10:18 -41.960438 0.0078
BFGS: 28 09:10:18 -41.960443 0.0059
BFGS: 29 09:10:18 -41.960447 0.0054
BFGS: 30 09:10:18 -41.960448 0.0051
BFGS: 31 09:10:18 -41.960449 0.0047
BFGS: 32 09:10:18 -41.960450 0.0042
BFGS: 33 09:10:18 -41.960452 0.0032
BFGS: 34 09:10:18 -41.960455 0.0024
BFGS: 35 09:10:18 -41.960457 0.0014
BFGS: 36 09:10:18 -41.960457 0.0005
BFGS: 37 09:10:18 -41.960457 0.0001
BFGS: 38 09:10:19 -41.960457 0.0000
BFGS: 39 09:10:19 -41.960457 0.0000
BFGS: 40 09:10:19 -41.960457 0.0000
BFGS: 41 09:10:19 -41.960457 0.0000
Minimization converged after 41 steps.
Maximum force component: 6.294150489000172e-09 eV/Angstrom
Maximum stress component: 1.0178749496717924e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.87042947e-01 5.00000000e-01 5.00000000e-01]
[3.12957053e-01 5.00000000e-01 5.00000000e-01]
[5.40256602e-69 5.00000000e-01 1.92124750e-32]
[6.67932361e-01 0.00000000e+00 5.00000000e-01]
[3.32067639e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 7.06333017e-01 9.60623748e-33]
[5.00000000e-01 2.93666983e-01 0.00000000e+00]
[1.68885956e-01 7.63048225e-01 5.00000000e-01]
[8.31114044e-01 2.36951775e-01 5.00000000e-01]
[8.31114044e-01 7.63048225e-01 5.00000000e-01]
[1.68885956e-01 2.36951775e-01 5.00000000e-01]]
cellpar = Cell([[6.865637799302123, -1.4184450347572604e-53, -2.9252586275337827e-37], [2.872625347333126e-52, 8.50326907230274, 2.348238404172002e-16], [2.321758970437074e-36, 7.212818205928635e-17, 2.5662392102670353]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 4.14241684e-09 -8.89048484e-49 -3.16313404e-32]
[-4.14241684e-09 4.44524242e-49 1.58156702e-32]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 6.29415049e-09 -1.30037540e-62 -2.68176367e-46]
[-6.29415049e-09 1.30037540e-62 2.68176367e-46]
[ 2.68240387e-62 7.94018952e-10 2.19274155e-26]
[-2.68240387e-62 -7.94018952e-10 -2.19274155e-26]
[ 6.14951742e-10 1.49278280e-09 4.12242775e-26]
[-6.14951742e-10 -1.49278280e-09 -4.12242775e-26]
[-6.14951742e-10 1.49278280e-09 4.12242617e-26]
[ 6.14951742e-10 -1.49278280e-09 -4.12242617e-26]]
stress = [-6.99469367e-11 7.02857615e-11 1.01787495e-10 4.32812357e-25
7.61493383e-47 1.08047402e-62]
energy per atom = -3.496684743747675
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0