element(s):
['Al', 'Pd']
AFLOW prototype label:
AB5_oP24_62_c_5c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.8451', '0.3703147', '0.75421158', '0.082272996', '0.11911481', '0.2960876', '0.78786714', '0.0414814', '0.78580356', '0.33887903', '0.45906783', '0.069998985', '0.4296433', '0.31584445', '0.11759371']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
representative atom coordinates = [[0.082273 0.25 0.11911481]
[0.2960876 0.25 0.78786714]
[0.0414814 0.25 0.78580356]
[0.33887903 0.25 0.45906783]
[0.06999898 0.25 0.4296433 ]
[0.31584445 0.25 0.11759371]]
spacegroup = 62
cell = [[10.8451, 0, 0], [0, 4.0161, 0], [0, 0, 8.1795]]
=========================================
Step Time Energy fmax
BFGS: 0 16:12:15 -96.622121 0.633577
BFGS: 1 16:12:15 -96.669930 0.628189
BFGS: 2 16:12:15 -96.912916 0.579866
BFGS: 3 16:12:15 -97.076406 0.499980
BFGS: 4 16:12:15 -97.142400 0.559679
BFGS: 5 16:12:16 -97.201878 0.553816
BFGS: 6 16:12:16 -97.320431 0.471768
BFGS: 7 16:12:16 -97.411608 0.406972
BFGS: 8 16:12:16 -97.484185 0.394397
BFGS: 9 16:12:16 -97.543072 0.402522
BFGS: 10 16:12:16 -97.588157 0.376928
BFGS: 11 16:12:16 -97.625407 0.275792
BFGS: 12 16:12:16 -97.650111 0.207744
BFGS: 13 16:12:16 -97.670661 0.176785
BFGS: 14 16:12:16 -97.679535 0.152667
BFGS: 15 16:12:16 -97.685957 0.129110
BFGS: 16 16:12:16 -97.690772 0.111201
BFGS: 17 16:12:16 -97.696022 0.091314
BFGS: 18 16:12:16 -97.699783 0.092859
BFGS: 19 16:12:16 -97.702137 0.094164
BFGS: 20 16:12:16 -97.704148 0.084563
BFGS: 21 16:12:16 -97.705774 0.061268
BFGS: 22 16:12:16 -97.706911 0.041322
BFGS: 23 16:12:16 -97.707451 0.025482
BFGS: 24 16:12:16 -97.707605 0.020053
BFGS: 25 16:12:16 -97.707702 0.014225
BFGS: 26 16:12:16 -97.707825 0.015059
BFGS: 27 16:12:16 -97.707919 0.012668
BFGS: 28 16:12:16 -97.707966 0.009945
BFGS: 29 16:12:17 -97.707990 0.010309
BFGS: 30 16:12:17 -97.708013 0.010153
BFGS: 31 16:12:17 -97.708038 0.009320
BFGS: 32 16:12:17 -97.708054 0.008200
BFGS: 33 16:12:17 -97.708062 0.007394
BFGS: 34 16:12:17 -97.708071 0.006751
BFGS: 35 16:12:17 -97.708082 0.006030
BFGS: 36 16:12:17 -97.708095 0.005453
BFGS: 37 16:12:17 -97.708103 0.005245
BFGS: 38 16:12:17 -97.708108 0.005218
BFGS: 39 16:12:17 -97.708113 0.005093
BFGS: 40 16:12:17 -97.708120 0.004623
BFGS: 41 16:12:17 -97.708127 0.004604
BFGS: 42 16:12:17 -97.708134 0.004562
BFGS: 43 16:12:17 -97.708138 0.003421
BFGS: 44 16:12:17 -97.708142 0.002812
BFGS: 45 16:12:17 -97.708147 0.002141
BFGS: 46 16:12:18 -97.708149 0.001766
BFGS: 47 16:12:18 -97.708150 0.001534
BFGS: 48 16:12:18 -97.708151 0.001421
BFGS: 49 16:12:18 -97.708151 0.001323
BFGS: 50 16:12:18 -97.708152 0.001264
BFGS: 51 16:12:18 -97.708152 0.001267
BFGS: 52 16:12:18 -97.708152 0.001295
BFGS: 53 16:12:18 -97.708153 0.001298
BFGS: 54 16:12:18 -97.708153 0.001232
BFGS: 55 16:12:18 -97.708154 0.001065
BFGS: 56 16:12:18 -97.708154 0.000884
BFGS: 57 16:12:18 -97.708154 0.000902
BFGS: 58 16:12:19 -97.708154 0.000914
BFGS: 59 16:12:19 -97.708155 0.000903
BFGS: 60 16:12:19 -97.708155 0.000825
BFGS: 61 16:12:19 -97.708156 0.001131
BFGS: 62 16:12:19 -97.708156 0.001058
BFGS: 63 16:12:19 -97.708156 0.000773
BFGS: 64 16:12:19 -97.708157 0.000795
BFGS: 65 16:12:19 -97.708157 0.000604
BFGS: 66 16:12:19 -97.708157 0.000392
BFGS: 67 16:12:20 -97.708157 0.000315
BFGS: 68 16:12:20 -97.708157 0.000272
BFGS: 69 16:12:20 -97.708157 0.000210
BFGS: 70 16:12:20 -97.708157 0.000103
BFGS: 71 16:12:20 -97.708157 0.000047
BFGS: 72 16:12:20 -97.708157 0.000011
BFGS: 73 16:12:20 -97.708157 0.000001
BFGS: 74 16:12:20 -97.708157 0.000000
BFGS: 75 16:12:21 -97.708157 0.000000
Minimization converged after 75 steps.
Maximum force component: 3.904486646326422e-09 eV/Angstrom
Maximum stress component: 6.374835659428651e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.07183543 0.25 0.09863023]
[0.42816457 0.75 0.59863023]
[0.92816457 0.75 0.90136977]
[0.57183543 0.25 0.40136977]
[0.30656051 0.25 0.76230236]
[0.19343949 0.75 0.26230236]
[0.69343949 0.75 0.23769764]
[0.80656051 0.25 0.73769764]
[0.05228568 0.25 0.77055114]
[0.44771432 0.75 0.27055114]
[0.94771432 0.75 0.22944886]
[0.55228568 0.25 0.72944886]
[0.32903407 0.25 0.43408497]
[0.17096593 0.75 0.93408497]
[0.67096593 0.75 0.56591503]
[0.82903407 0.25 0.06591503]
[0.06545589 0.25 0.42064578]
[0.43454411 0.75 0.92064578]
[0.93454411 0.75 0.57935422]
[0.56545589 0.25 0.07935422]
[0.31222673 0.25 0.09495417]
[0.18777327 0.75 0.59495417]
[0.68777327 0.75 0.90504583]
[0.81222673 0.25 0.40504583]]
cellpar = Cell([[10.703553200605729, 1.683623134848924e-36, 0.0], [-1.1528228773332078e-35, 3.950360764151368, 0.0], [0.0, 0.0, 8.038268817942427]])
forces = [[-6.04598371e-10 -1.94767823e-31 3.03525198e-10]
[ 6.04598371e-10 1.94767823e-31 3.03525198e-10]
[ 6.04598371e-10 9.73839115e-32 -3.03525198e-10]
[-6.04598371e-10 -5.84303469e-31 -3.03525198e-10]
[ 5.02486880e-10 -1.94767823e-31 -3.09944151e-09]
[-5.02486880e-10 -3.89535646e-31 -3.09944151e-09]
[-5.02486880e-10 1.94767823e-31 3.09944151e-09]
[ 5.02486880e-10 3.89535646e-31 3.09944151e-09]
[-1.46824583e-09 -1.94767823e-31 1.02673846e-09]
[ 1.46824583e-09 -3.89535646e-31 1.02673846e-09]
[ 1.46824583e-09 1.94767823e-31 -1.02673846e-09]
[-1.46824583e-09 -2.30948789e-46 -1.02673846e-09]
[ 7.79090240e-10 1.94767823e-31 8.63469736e-10]
[-7.79090240e-10 -1.94767823e-31 8.63469736e-10]
[-7.79090240e-10 -1.94767823e-31 -8.63469736e-10]
[ 7.79090240e-10 -9.73839115e-32 -8.63469736e-10]
[ 8.93710020e-10 1.94767823e-31 -4.49496809e-10]
[-8.93710020e-10 -1.40576763e-46 -4.49496809e-10]
[-8.93710020e-10 -1.94767823e-31 4.49496809e-10]
[ 8.93710020e-10 1.40576763e-46 4.49496809e-10]
[-7.61334427e-10 1.94767823e-31 3.90448665e-09]
[ 7.61334427e-10 7.79071292e-31 3.90448665e-09]
[ 7.61334427e-10 -2.92151735e-31 -3.90448665e-09]
[-7.61334427e-10 3.89535646e-31 -3.90448665e-09]]
stress = [-6.37483566e-11 -8.06379219e-13 -5.58747480e-11 0.00000000e+00
0.00000000e+00 -2.91511524e-34]
energy per atom = -4.07117322111944
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0