element(s):
['Mg', 'Zn']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.1695', '1.6418416', '0.56282039', '0.16949368']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Zn', 'Zn']
representative atom coordinates = [[0.33333333 0.66666667 0.06282039]
[0. 0. 0. ]
[0.83050632 0.66101264 0.25 ]]
spacegroup = 194
cell = [[5.1695, 0, 0], [-2.58475, 4.4769183248637, 0], [0, 0, 8.4875]]
=========================================
Step Time Energy fmax
BFGS: 0 11:56:28 -10.137750 1.161065
BFGS: 1 11:56:28 -10.196740 1.161811
BFGS: 2 11:56:29 -10.373733 1.162583
BFGS: 3 11:56:29 -10.549242 1.160973
BFGS: 4 11:56:29 -10.722936 1.157695
BFGS: 5 11:56:29 -10.894064 1.150570
BFGS: 6 11:56:29 -11.062151 1.142602
BFGS: 7 11:56:29 -11.226732 1.129466
BFGS: 8 11:56:29 -11.387612 1.113379
BFGS: 9 11:56:30 -11.544717 1.094986
BFGS: 10 11:56:30 -11.697954 1.072840
BFGS: 11 11:56:30 -11.847210 1.047517
BFGS: 12 11:56:30 -11.992642 1.017533
BFGS: 13 11:56:30 -12.134311 0.983947
BFGS: 14 11:56:30 -12.272370 0.946686
BFGS: 15 11:56:30 -12.406953 0.906160
BFGS: 16 11:56:30 -12.538097 0.861298
BFGS: 17 11:56:31 -12.665745 0.831979
BFGS: 18 11:56:31 -12.789795 0.882695
BFGS: 19 11:56:31 -12.909997 0.921072
BFGS: 20 11:56:31 -13.025564 0.945334
BFGS: 21 11:56:31 -13.135584 0.952752
BFGS: 22 11:56:31 -13.238865 0.940098
BFGS: 23 11:56:31 -13.333889 0.903598
BFGS: 24 11:56:31 -13.418795 0.838467
BFGS: 25 11:56:31 -13.491092 0.738659
BFGS: 26 11:56:31 -13.547572 0.594983
BFGS: 27 11:56:31 -13.584202 0.389949
BFGS: 28 11:56:31 -13.595615 0.126789
BFGS: 29 11:56:31 -13.597130 0.106657
BFGS: 30 11:56:31 -13.599594 0.085934
BFGS: 31 11:56:31 -13.599782 0.087776
BFGS: 32 11:56:31 -13.600993 0.085193
BFGS: 33 11:56:31 -13.602237 0.080342
BFGS: 34 11:56:31 -13.603328 0.054159
BFGS: 35 11:56:31 -13.603630 0.017191
BFGS: 36 11:56:31 -13.603680 0.012294
BFGS: 37 11:56:31 -13.603692 0.010952
BFGS: 38 11:56:31 -13.603715 0.007635
BFGS: 39 11:56:31 -13.603740 0.007082
BFGS: 40 11:56:31 -13.603755 0.003590
BFGS: 41 11:56:31 -13.603758 0.000727
BFGS: 42 11:56:31 -13.603758 0.000081
BFGS: 43 11:56:31 -13.603758 0.000005
BFGS: 44 11:56:31 -13.603758 0.000000
BFGS: 45 11:56:31 -13.603758 0.000000
Minimization converged after 45 steps.
Maximum force component: 6.764900497082572e-09 eV/Angstrom
Maximum stress component: 1.5340455573649839e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[3.33333330e-01 6.66666670e-01 6.31834941e-02]
[6.66666663e-01 3.33333337e-01 5.63183494e-01]
[6.66666663e-01 3.33333337e-01 9.36816506e-01]
[3.33333330e-01 6.66666670e-01 4.36816506e-01]
[9.99999997e-01 3.33333352e-09 2.61613673e-17]
[9.99999997e-01 3.33333352e-09 5.00000000e-01]
[8.31095567e-01 6.62191145e-01 2.50000000e-01]
[3.37808855e-01 1.68904433e-01 2.50000000e-01]
[8.31095567e-01 1.68904433e-01 2.50000000e-01]
[1.68904426e-01 3.37808862e-01 7.50000000e-01]
[6.62191138e-01 8.31095574e-01 7.50000000e-01]
[1.68904426e-01 8.31095574e-01 7.50000000e-01]]
cellpar = Cell([[4.6243416211340955, 4.17631326956264e-17, -6.070138188321818e-38], [-2.3121708105670478, 4.00479731967984, -3.378138462600752e-39], [2.983096634956531e-37, 2.190619965335781e-36, 7.489450603870038]])
forces = [[ 5.69994112e-32 -6.27063915e-46 -2.14561158e-09]
[ 1.51998430e-31 -6.58172508e-32 -2.14561158e-09]
[ 1.13998822e-31 6.58172508e-32 2.14561158e-09]
[ 8.33516956e-47 -6.58172508e-32 2.14561158e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.19199453e-24 6.76490050e-09 -1.53857677e-32]
[-5.85857568e-09 -3.38245025e-09 1.53857677e-32]
[ 5.85857568e-09 -3.38245025e-09 1.53857677e-32]
[ 3.64813915e-25 -6.76490050e-09 -3.84644192e-33]
[ 5.85857568e-09 3.38245025e-09 1.15393257e-32]
[-5.85857568e-09 3.38245025e-09 -7.69288383e-33]]
stress = [ 1.53404556e-10 1.53404556e-10 9.52184442e-11 -3.28760736e-33
1.53495108e-47 -4.81730180e-26]
energy per atom = -1.1336464839087903
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0