element(s):
['Mg', 'Si']
AFLOW prototype label:
A2B_oP12_62_2c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.0207', '0.59828792', '1.1449001', '0.14113347', '0.93929393', '0.034000586', '0.33204957', '0.75253352', '0.8745919']
model name:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Mg', 'Si']
representative atom coordinates = [[0.14113347 0.25 0.93929393]
[0.03400059 0.25 0.33204957]
[0.75253352 0.25 0.8745919 ]]
spacegroup = 62
cell = [[7.0207, 0, 0], [0, 4.2004, 0], [0, 0, 8.038]]
=========================================
Step Time Energy fmax
BFGS: 0 12:03:24 -29.879826 0.765672
BFGS: 1 12:03:25 -29.942152 0.755821
BFGS: 2 12:03:25 -30.090557 0.713637
BFGS: 3 12:03:26 -30.125401 0.672380
BFGS: 4 12:03:27 -30.152928 0.612883
BFGS: 5 12:03:27 -30.191456 0.521613
BFGS: 6 12:03:28 -30.229370 0.425865
BFGS: 7 12:03:28 -30.263949 0.329412
BFGS: 8 12:03:29 -30.292109 0.234932
BFGS: 9 12:03:30 -30.311110 0.144507
BFGS: 10 12:03:30 -30.318625 0.066475
BFGS: 11 12:03:31 -30.319280 0.062381
BFGS: 12 12:03:32 -30.320705 0.063778
BFGS: 13 12:03:32 -30.321701 0.069334
BFGS: 14 12:03:33 -30.322987 0.075065
BFGS: 15 12:03:33 -30.324034 0.073268
BFGS: 16 12:03:34 -30.325184 0.064257
BFGS: 17 12:03:34 -30.326599 0.069406
BFGS: 18 12:03:35 -30.328493 0.070053
BFGS: 19 12:03:35 -30.330205 0.061182
BFGS: 20 12:03:36 -30.331083 0.047608
BFGS: 21 12:03:37 -30.331453 0.049257
BFGS: 22 12:03:37 -30.331835 0.050835
BFGS: 23 12:03:38 -30.332547 0.046861
BFGS: 24 12:03:38 -30.333571 0.034867
BFGS: 25 12:03:39 -30.334440 0.030580
BFGS: 26 12:03:39 -30.334783 0.022648
BFGS: 27 12:03:40 -30.334874 0.019338
BFGS: 28 12:03:40 -30.334956 0.017241
BFGS: 29 12:03:41 -30.335132 0.017612
BFGS: 30 12:03:42 -30.335373 0.016610
BFGS: 31 12:03:42 -30.335568 0.010589
BFGS: 32 12:03:43 -30.335630 0.006430
BFGS: 33 12:03:43 -30.335640 0.005708
BFGS: 34 12:03:44 -30.335644 0.005231
BFGS: 35 12:03:44 -30.335652 0.004148
BFGS: 36 12:03:45 -30.335663 0.004357
BFGS: 37 12:03:45 -30.335673 0.003582
BFGS: 38 12:03:46 -30.335676 0.002543
BFGS: 39 12:03:47 -30.335677 0.002068
BFGS: 40 12:03:47 -30.335677 0.001834
BFGS: 41 12:03:48 -30.335679 0.001977
BFGS: 42 12:03:48 -30.335680 0.002011
BFGS: 43 12:03:49 -30.335683 0.001786
BFGS: 44 12:03:50 -30.335684 0.001400
BFGS: 45 12:03:50 -30.335684 0.001166
BFGS: 46 12:03:51 -30.335684 0.001074
BFGS: 47 12:03:51 -30.335685 0.000967
BFGS: 48 12:03:52 -30.335685 0.001044
BFGS: 49 12:03:52 -30.335686 0.000938
BFGS: 50 12:03:53 -30.335687 0.000544
BFGS: 51 12:03:54 -30.335687 0.000230
BFGS: 52 12:03:54 -30.335687 0.000039
BFGS: 53 12:03:55 -30.335687 0.000003
BFGS: 54 12:03:55 -30.335687 0.000000
BFGS: 55 12:03:56 -30.335687 0.000000
Minimization converged after 55 steps.
Maximum force component: 7.143240254078171e-09 eV/Angstrom
Maximum stress component: 3.046778880255471e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si']
basis = [[0.15046274 0.25 0.93576942]
[0.34953726 0.75 0.43576942]
[0.84953726 0.75 0.06423058]
[0.65046274 0.25 0.56423058]
[0.02544235 0.25 0.33235404]
[0.47455765 0.75 0.83235404]
[0.97455765 0.75 0.66764596]
[0.52544235 0.25 0.16764596]
[0.75746908 0.25 0.86870295]
[0.74253092 0.75 0.36870295]
[0.24253092 0.75 0.13129705]
[0.25746908 0.25 0.63129705]]
cellpar = Cell([[7.067102830366185, 1.3859181248158119e-36, 0.0], [-5.033039837928349e-36, 4.2630682193399965, 0.0], [0.0, 0.0, 8.461357196102337]])
forces = [[-2.26625331e-09 -4.20370982e-31 -3.68030242e-09]
[ 2.26625331e-09 4.44431278e-46 -3.68030242e-09]
[ 2.26625331e-09 4.20370982e-31 3.68030242e-09]
[-2.26625331e-09 -4.44431278e-46 3.68030242e-09]
[ 4.20884755e-09 -1.05092745e-31 -2.93507100e-09]
[-4.20884755e-09 -1.05092745e-31 -2.93507100e-09]
[-4.20884755e-09 -1.05092745e-31 2.93507100e-09]
[ 4.20884755e-09 1.05092745e-31 2.93507100e-09]
[ 7.14324025e-09 3.15278236e-31 1.75539078e-09]
[-7.14324025e-09 -2.10185491e-31 1.75539078e-09]
[-7.14324025e-09 -5.25463727e-31 -1.75539078e-09]
[ 7.14324025e-09 1.40084931e-45 -1.75539078e-09]]
stress = [3.04677888e-10 1.59452665e-10 2.54433872e-10 0.00000000e+00
0.00000000e+00 2.91205369e-46]
energy per atom = -2.5279739502054785
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0