element(s):
['Al', 'Cu']
AFLOW prototype label:
AB_mC20_12_a2i_c2i
Parameter names:
['a', 'b/a', 'c/a', 'beta', '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:
['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391']
model name:
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu']
representative atom coordinates = [[0. 0. 0. ]
[0.30561113 0. 0.64931574]
[0.61701724 0. 0.73779099]
[0. 0. 0.5 ]
[0.98226788 0. 0.22468053]
[0.66335433 0. 0.05396339]]
spacegroup = 12
cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]]
=========================================
Step Time Energy fmax
BFGS: 0 13:23:55 -69.749158 0.808263
BFGS: 1 13:23:55 -69.808278 0.796999
BFGS: 2 13:23:55 -69.990116 0.753518
BFGS: 3 13:23:55 -70.091855 0.720682
BFGS: 4 13:23:55 -70.148537 0.688496
BFGS: 5 13:23:56 -70.188825 0.648036
BFGS: 6 13:23:56 -70.228497 0.596101
BFGS: 7 13:23:56 -70.270775 0.534402
BFGS: 8 13:23:56 -70.313629 0.465537
BFGS: 9 13:23:56 -70.353415 0.392047
BFGS: 10 13:23:56 -70.386790 0.316147
BFGS: 11 13:23:56 -70.411752 0.239545
BFGS: 12 13:23:56 -70.428086 0.193950
BFGS: 13 13:23:56 -70.437033 0.215161
BFGS: 14 13:23:56 -70.445013 0.222189
BFGS: 15 13:23:56 -70.455502 0.217524
BFGS: 16 13:23:56 -70.461652 0.203883
BFGS: 17 13:23:56 -70.465790 0.190750
BFGS: 18 13:23:57 -70.469445 0.182133
BFGS: 19 13:23:57 -70.474406 0.176111
BFGS: 20 13:23:57 -70.481385 0.172123
BFGS: 21 13:23:57 -70.489182 0.166866
BFGS: 22 13:23:57 -70.495655 0.156095
BFGS: 23 13:23:57 -70.501094 0.139854
BFGS: 24 13:23:57 -70.506038 0.145453
BFGS: 25 13:23:58 -70.510905 0.176489
BFGS: 26 13:23:58 -70.516207 0.199151
BFGS: 27 13:23:58 -70.522853 0.210315
BFGS: 28 13:23:58 -70.532370 0.207404
BFGS: 29 13:23:58 -70.543018 0.180954
BFGS: 30 13:23:58 -70.552179 0.123966
BFGS: 31 13:23:58 -70.556689 0.118741
BFGS: 32 13:23:58 -70.559358 0.126596
BFGS: 33 13:23:58 -70.564017 0.108337
BFGS: 34 13:23:58 -70.570018 0.082690
BFGS: 35 13:23:59 -70.575243 0.090603
BFGS: 36 13:23:59 -70.579034 0.097693
BFGS: 37 13:23:59 -70.581462 0.098548
BFGS: 38 13:23:59 -70.583585 0.098170
BFGS: 39 13:23:59 -70.586885 0.105862
BFGS: 40 13:23:59 -70.591817 0.109992
BFGS: 41 13:24:00 -70.599001 0.173749
BFGS: 42 13:24:00 -70.607492 0.214376
BFGS: 43 13:24:00 -70.614475 0.295354
BFGS: 44 13:24:00 -70.623903 0.296510
BFGS: 45 13:24:00 -70.636466 0.304103
BFGS: 46 13:24:00 -70.652719 0.276364
BFGS: 47 13:24:01 -70.668449 0.301132
BFGS: 48 13:24:01 -70.684909 0.340043
BFGS: 49 13:24:01 -70.700646 0.374662
BFGS: 50 13:24:01 -70.717506 0.397607
BFGS: 51 13:24:01 -70.733404 0.410733
BFGS: 52 13:24:02 -70.752638 0.492542
BFGS: 53 13:24:02 -70.768582 0.542144
BFGS: 54 13:24:02 -70.787103 0.570994
BFGS: 55 13:24:02 -70.802010 0.552774
BFGS: 56 13:24:02 -70.817584 0.491344
BFGS: 57 13:24:02 -70.832522 0.404609
BFGS: 58 13:24:02 -70.847333 0.281188
BFGS: 59 13:24:03 -70.861059 0.275934
BFGS: 60 13:24:03 -70.872486 0.271796
BFGS: 61 13:24:03 -70.879639 0.249149
BFGS: 62 13:24:03 -70.888292 0.206464
BFGS: 63 13:24:03 -70.897057 0.179152
BFGS: 64 13:24:03 -70.905850 0.135125
BFGS: 65 13:24:04 -70.914866 0.123739
BFGS: 66 13:24:04 -70.922716 0.118708
BFGS: 67 13:24:04 -70.927670 0.107191
BFGS: 68 13:24:04 -70.931151 0.121665
BFGS: 69 13:24:04 -70.933301 0.130737
BFGS: 70 13:24:04 -70.935861 0.130798
BFGS: 71 13:24:04 -70.938373 0.119120
BFGS: 72 13:24:04 -70.940608 0.100815
BFGS: 73 13:24:05 -70.942035 0.087741
BFGS: 74 13:24:05 -70.942954 0.089128
BFGS: 75 13:24:05 -70.944138 0.086586
BFGS: 76 13:24:05 -70.946559 0.087775
BFGS: 77 13:24:05 -70.950927 0.126605
BFGS: 78 13:24:06 -70.955339 0.132035
BFGS: 79 13:24:06 -70.959409 0.096488
BFGS: 80 13:24:06 -70.961969 0.038025
BFGS: 81 13:24:06 -70.962231 0.010322
BFGS: 82 13:24:06 -70.962266 0.003692
BFGS: 83 13:24:06 -70.962274 0.002230
BFGS: 84 13:24:06 -70.962276 0.000608
BFGS: 85 13:24:06 -70.962277 0.000170
BFGS: 86 13:24:07 -70.962277 0.000064
BFGS: 87 13:24:07 -70.962277 0.000013
BFGS: 88 13:24:07 -70.962277 0.000002
BFGS: 89 13:24:07 -70.962277 0.000000
BFGS: 90 13:24:07 -70.962277 0.000000
BFGS: 91 13:24:07 -70.962277 0.000000
BFGS: 92 13:24:07 -70.962277 0.000000
Minimization converged after 92 steps.
Maximum force component: 7.358183707901598e-09 eV/Angstrom
Maximum stress component: 4.0581549666632116e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[2.98370610e-01 0.00000000e+00 6.53022189e-01]
[7.01629390e-01 0.00000000e+00 3.46977811e-01]
[7.98370610e-01 5.00000000e-01 6.53022189e-01]
[2.01629390e-01 5.00000000e-01 3.46977811e-01]
[5.66719598e-01 1.12128352e-33 7.03215367e-01]
[4.33280402e-01 9.34402930e-35 2.96784633e-01]
[6.67195984e-02 5.00000000e-01 7.03215367e-01]
[9.33280402e-01 5.00000000e-01 2.96784633e-01]
[5.49706720e-16 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[9.61491736e-01 0.00000000e+00 1.88302550e-01]
[3.85082636e-02 0.00000000e+00 8.11697450e-01]
[4.61491736e-01 5.00000000e-01 1.88302550e-01]
[5.38508264e-01 5.00000000e-01 8.11697450e-01]
[6.88872729e-01 0.00000000e+00 8.28689443e-02]
[3.11127271e-01 0.00000000e+00 9.17131056e-01]
[1.88872729e-01 5.00000000e-01 8.28689443e-02]
[8.11127271e-01 5.00000000e-01 9.17131056e-01]]
cellpar = Cell([[12.925851365224332, 2.0496139519155374e-18, -0.6264629552514397], [1.4886396205850864e-18, 4.122268634879621, 7.937382225152914e-18], [-8.98383679570658, 8.836504491614226e-18, 5.929600242351593]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.17477661e-09 -1.28752795e-26 -7.31737830e-09]
[-3.17477661e-09 1.28752795e-26 7.31737830e-09]
[ 3.17477661e-09 -1.28752795e-26 -7.31737830e-09]
[-3.17477661e-09 1.28752795e-26 7.31737830e-09]
[-2.66323755e-09 -1.44055356e-26 -7.35818371e-09]
[ 2.66323755e-09 1.44056372e-26 7.35818371e-09]
[-2.66323755e-09 -1.44056372e-26 -7.35818371e-09]
[ 2.66323755e-09 1.44056372e-26 7.35818371e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.08571541e-09 -1.86070432e-27 -7.18019343e-10]
[ 2.08571541e-09 1.86050107e-27 7.18019343e-10]
[-2.08571541e-09 -1.86060270e-27 -7.18019343e-10]
[ 2.08571541e-09 1.86055188e-27 7.18019343e-10]
[-5.83053289e-09 -5.67367454e-27 -2.26030751e-09]
[ 5.83053289e-09 5.67367454e-27 2.26030751e-09]
[-5.83053289e-09 -5.67367454e-27 -2.26030751e-09]
[ 5.83053289e-09 5.67367454e-27 2.26030751e-09]]
stress = [-4.05815497e-10 -2.20599584e-10 -3.14361101e-10 -5.89567621e-30
-4.98371261e-11 1.36765119e-28]
energy per atom = -3.548113832671749
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0