element(s):
['Mg', 'Zn']
AFLOW prototype label:
AB2_oC12_63_c_ac
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'y3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9129', '1.5940483', '1.0959311', '0.63662035', '0.29208245']
model name:
EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Zn', 'Zn']
representative atom coordinates = [[0. 0.63662035 0.25 ]
[0. 0. 0. ]
[0. 0.29208245 0.25 ]]
spacegroup = 63
cell = [[4.9129, 0, 0], [0, 7.8314, 0], [0, 0, 5.3842]]
=========================================
Step Time Energy fmax
BFGS: 0 13:21:35 -15.209982 0.297483
BFGS: 1 13:21:35 -15.213964 0.291547
BFGS: 2 13:21:35 -15.246974 0.218707
BFGS: 3 13:21:35 -15.258506 0.168166
BFGS: 4 13:21:35 -15.261104 0.172433
BFGS: 5 13:21:35 -15.275759 0.169711
BFGS: 6 13:21:35 -15.290702 0.152888
BFGS: 7 13:21:35 -15.305107 0.132733
BFGS: 8 13:21:35 -15.318326 0.114079
BFGS: 9 13:21:35 -15.329566 0.114876
BFGS: 10 13:21:35 -15.338381 0.140235
BFGS: 11 13:21:35 -15.344376 0.172797
BFGS: 12 13:21:35 -15.346235 0.173182
BFGS: 13 13:21:35 -15.347010 0.161900
BFGS: 14 13:21:35 -15.348182 0.143804
BFGS: 15 13:21:35 -15.350938 0.103621
BFGS: 16 13:21:35 -15.355027 0.074094
BFGS: 17 13:21:35 -15.358491 0.052158
BFGS: 18 13:21:35 -15.359704 0.021214
BFGS: 19 13:21:35 -15.359857 0.021803
BFGS: 20 13:21:35 -15.359881 0.022104
BFGS: 21 13:21:35 -15.359898 0.022086
BFGS: 22 13:21:35 -15.359958 0.021516
BFGS: 23 13:21:35 -15.360075 0.019548
BFGS: 24 13:21:35 -15.360299 0.016057
BFGS: 25 13:21:35 -15.360607 0.014620
BFGS: 26 13:21:35 -15.360894 0.009296
BFGS: 27 13:21:35 -15.361166 0.014530
BFGS: 28 13:21:35 -15.361586 0.024179
BFGS: 29 13:21:35 -15.362043 0.038496
BFGS: 30 13:21:35 -15.362270 0.062307
BFGS: 31 13:21:35 -15.362587 0.041885
BFGS: 32 13:21:35 -15.362742 0.044453
BFGS: 33 13:21:35 -15.362734 0.068531
BFGS: 34 13:21:35 -15.363457 0.052775
BFGS: 35 13:21:35 -15.364062 0.043062
BFGS: 36 13:21:35 -15.365835 0.033904
BFGS: 37 13:21:35 -15.367270 0.024690
BFGS: 38 13:21:35 -15.368126 0.016094
BFGS: 39 13:21:35 -15.368298 0.018909
BFGS: 40 13:21:35 -15.368325 0.021443
BFGS: 41 13:21:35 -15.368337 0.023105
BFGS: 42 13:21:35 -15.368341 0.023450
BFGS: 43 13:21:35 -15.368348 0.024022
BFGS: 44 13:21:35 -15.368354 0.024166
BFGS: 45 13:21:35 -15.368382 0.024103
BFGS: 46 13:21:35 -15.368436 0.023000
BFGS: 47 13:21:35 -15.368556 0.018985
BFGS: 48 13:21:35 -15.368721 0.010956
BFGS: 49 13:21:35 -15.368845 0.006129
BFGS: 50 13:21:35 -15.368882 0.001600
BFGS: 51 13:21:35 -15.368886 0.000291
BFGS: 52 13:21:35 -15.368886 0.000029
BFGS: 53 13:21:35 -15.368886 0.000002
BFGS: 54 13:21:35 -15.368886 0.000000
BFGS: 55 13:21:35 -15.368886 0.000000
BFGS: 56 13:21:35 -15.368886 0.000000
Minimization converged after 56 steps.
Maximum force component: 4.41154007457982e-09 eV/Angstrom
Maximum stress component: 1.2379048269708348e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[5.63766861e-35 6.66666667e-01 2.50000000e-01]
[3.95446412e-35 3.33333333e-01 7.50000000e-01]
[5.00000000e-01 1.66666667e-01 2.50000000e-01]
[5.00000000e-01 8.33333333e-01 7.50000000e-01]
[0.00000000e+00 1.13412470e-16 0.00000000e+00]
[0.00000000e+00 1.13412470e-16 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 3.33333333e-01 2.50000000e-01]
[1.04931238e-36 6.66666667e-01 7.50000000e-01]
[5.00000000e-01 8.33333333e-01 2.50000000e-01]
[5.00000000e-01 1.66666667e-01 7.50000000e-01]]
cellpar = Cell([[4.569364846505605, -2.3967047716477388e-37, 0.0], [-1.27710072347357e-36, 7.914372072663242, 0.0], [0.0, 0.0, 5.460024169683322]])
forces = [[ 7.11867091e-46 -4.41154007e-09 -2.69199976e-31]
[-7.11867091e-46 4.41154007e-09 2.69199976e-31]
[ 7.11867091e-46 -4.41154007e-09 -2.69199976e-31]
[-7.11867091e-46 4.41154007e-09 2.69199976e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.80864533e-46 1.74055685e-09 -2.69199976e-31]
[ 2.80864533e-46 -1.74055685e-09 1.34599988e-31]
[-2.80864533e-46 1.74055685e-09 -1.34599988e-31]
[ 2.80864533e-46 -1.74055685e-09 1.34599988e-31]]
stress = [-1.03779690e-10 -8.45837790e-11 1.23790483e-10 0.00000000e+00
0.00000000e+00 2.42001383e-47]
energy per atom = -1.0926579245818047
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_oC12_63_c_ac, while relaxed is AB2_hP6_194_c_ad. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.