element(s):
['Al', 'Co']
AFLOW prototype label:
A9B2_mP22_14_a4e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547']
model name:
EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co']
representative atom coordinates = [[0. 0. 0. ]
[0.64114367 0.01953554 0.64020239]
[0.83769741 0.30015505 0.85907368]
[0.8659555 0.65929562 0.89285999]
[0.53413785 0.12841632 0.10318693]
[0.65513711 0.69610656 0.64924742]]
spacegroup = 14
cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]]
=========================================
Step Time Energy fmax
BFGS: 0 13:37:54 -78.238754 0.439574
BFGS: 1 13:37:55 -78.266435 0.402561
BFGS: 2 13:37:55 -78.421103 0.272300
BFGS: 3 13:37:56 -78.473832 0.464932
BFGS: 4 13:37:56 -78.504176 0.491613
BFGS: 5 13:37:56 -78.623309 0.472811
BFGS: 6 13:37:57 -78.725446 0.375321
BFGS: 7 13:37:57 -78.803321 0.450313
BFGS: 8 13:37:57 -78.858384 0.523614
BFGS: 9 13:37:58 -78.895962 0.484588
BFGS: 10 13:37:58 -78.974800 0.359342
BFGS: 11 13:37:58 -79.030912 0.278073
BFGS: 12 13:37:59 -79.073324 0.257256
BFGS: 13 13:37:59 -79.088862 0.238359
BFGS: 14 13:38:00 -79.105519 0.198977
BFGS: 15 13:38:00 -79.127086 0.206441
BFGS: 16 13:38:00 -79.143284 0.153429
BFGS: 17 13:38:01 -79.150431 0.122476
BFGS: 18 13:38:01 -79.154431 0.116336
BFGS: 19 13:38:02 -79.158884 0.110891
BFGS: 20 13:38:02 -79.163596 0.105980
BFGS: 21 13:38:03 -79.167088 0.102927
BFGS: 22 13:38:03 -79.169376 0.100894
BFGS: 23 13:38:03 -79.171899 0.097222
BFGS: 24 13:38:04 -79.176469 0.099291
BFGS: 25 13:38:04 -79.183275 0.120010
BFGS: 26 13:38:05 -79.189567 0.109425
BFGS: 27 13:38:05 -79.194040 0.100364
BFGS: 28 13:38:05 -79.196072 0.101445
BFGS: 29 13:38:06 -79.198903 0.086113
BFGS: 30 13:38:06 -79.202242 0.091816
BFGS: 31 13:38:07 -79.206027 0.078605
BFGS: 32 13:38:07 -79.208547 0.062118
BFGS: 33 13:38:08 -79.210077 0.062978
BFGS: 34 13:38:08 -79.211787 0.073573
BFGS: 35 13:38:09 -79.214570 0.089411
BFGS: 36 13:38:09 -79.218050 0.096444
BFGS: 37 13:38:09 -79.221307 0.105164
BFGS: 38 13:38:10 -79.224250 0.120911
BFGS: 39 13:38:10 -79.227882 0.129554
BFGS: 40 13:38:10 -79.232606 0.128892
BFGS: 41 13:38:11 -79.237345 0.116749
BFGS: 42 13:38:11 -79.240838 0.101910
BFGS: 43 13:38:12 -79.243469 0.106000
BFGS: 44 13:38:12 -79.246423 0.109748
BFGS: 45 13:38:12 -79.250259 0.113502
BFGS: 46 13:38:13 -79.253656 0.114570
BFGS: 47 13:38:13 -79.255833 0.112459
BFGS: 48 13:38:14 -79.257315 0.108898
BFGS: 49 13:38:14 -79.259123 0.103373
BFGS: 50 13:38:15 -79.261655 0.094435
BFGS: 51 13:38:15 -79.264069 0.084653
BFGS: 52 13:38:16 -79.265888 0.084951
BFGS: 53 13:38:16 -79.267577 0.074743
BFGS: 54 13:38:16 -79.269876 0.062833
BFGS: 55 13:38:17 -79.272738 0.064851
BFGS: 56 13:38:17 -79.274884 0.050997
BFGS: 57 13:38:18 -79.275668 0.033006
BFGS: 58 13:38:18 -79.275970 0.029546
BFGS: 59 13:38:18 -79.276180 0.027219
BFGS: 60 13:38:19 -79.276653 0.021458
BFGS: 61 13:38:19 -79.276841 0.019924
BFGS: 62 13:38:20 -79.276929 0.020093
BFGS: 63 13:38:20 -79.276953 0.020299
BFGS: 64 13:38:21 -79.276993 0.019949
BFGS: 65 13:38:21 -79.277059 0.018089
BFGS: 66 13:38:21 -79.277144 0.013895
BFGS: 67 13:38:22 -79.277202 0.009436
BFGS: 68 13:38:22 -79.277226 0.007182
BFGS: 69 13:38:23 -79.277239 0.006319
BFGS: 70 13:38:23 -79.277255 0.005502
BFGS: 71 13:38:23 -79.277274 0.004808
BFGS: 72 13:38:24 -79.277288 0.005330
BFGS: 73 13:38:24 -79.277296 0.005815
BFGS: 74 13:38:25 -79.277302 0.006031
BFGS: 75 13:38:25 -79.277310 0.006116
BFGS: 76 13:38:25 -79.277320 0.005984
BFGS: 77 13:38:26 -79.277326 0.005681
BFGS: 78 13:38:26 -79.277329 0.005411
BFGS: 79 13:38:26 -79.277331 0.005139
BFGS: 80 13:38:27 -79.277336 0.004551
BFGS: 81 13:38:27 -79.277346 0.003350
BFGS: 82 13:38:27 -79.277361 0.003683
BFGS: 83 13:38:28 -79.277374 0.002852
BFGS: 84 13:38:28 -79.277378 0.001444
BFGS: 85 13:38:29 -79.277379 0.000969
BFGS: 86 13:38:29 -79.277379 0.000866
BFGS: 87 13:38:29 -79.277380 0.000777
BFGS: 88 13:38:30 -79.277380 0.000566
BFGS: 89 13:38:30 -79.277381 0.000288
BFGS: 90 13:38:30 -79.277381 0.000095
BFGS: 91 13:38:31 -79.277381 0.000023
BFGS: 92 13:38:31 -79.277381 0.000020
BFGS: 93 13:38:31 -79.277381 0.000020
BFGS: 94 13:38:32 -79.277381 0.000018
BFGS: 95 13:38:32 -79.277381 0.000014
BFGS: 96 13:38:33 -79.277381 0.000013
BFGS: 97 13:38:33 -79.277381 0.000009
BFGS: 98 13:38:34 -79.277381 0.000003
BFGS: 99 13:38:34 -79.277381 0.000000
BFGS: 100 13:38:34 -79.277381 0.000000
BFGS: 101 13:38:35 -79.277381 0.000000
BFGS: 102 13:38:35 -79.277381 0.000000
Minimization converged after 102 steps.
Maximum force component: 3.3018971194384564e-09 eV/Angstrom
Maximum stress component: 1.937644467733407e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co']
basis = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0.61155582 0.98131119 0.64536714]
[0.38844418 0.48131119 0.85463286]
[0.38844418 0.01868881 0.35463286]
[0.61155582 0.51868881 0.14536714]
[0.84614738 0.2796901 0.82714764]
[0.15385262 0.7796901 0.67285236]
[0.15385262 0.7203099 0.17285236]
[0.84614738 0.2203099 0.32714764]
[0.90907935 0.63912293 0.90831744]
[0.09092065 0.13912293 0.59168256]
[0.09092065 0.36087707 0.09168256]
[0.90907935 0.86087707 0.40831744]
[0.53086306 0.15799799 0.07972777]
[0.46913694 0.65799799 0.42027223]
[0.46913694 0.84200201 0.92027223]
[0.53086306 0.34200201 0.57972777]
[0.6539729 0.66091066 0.67457985]
[0.3460271 0.16091066 0.82542015]
[0.3460271 0.33908934 0.32542015]
[0.6539729 0.83908934 0.17457985]]
cellpar = Cell([[4.898823899152092, 3.597882924569359e-19, -0.22704133958708272], [5.282872959085552e-19, 7.426116249365171, -1.8576605902820537e-17], [0.6087750903984176, -2.0303865744553983e-17, 8.870413620139221]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.57878205e-09 -1.15638545e-10 -2.91245008e-09]
[-1.57878205e-09 -1.15638545e-10 2.91245008e-09]
[-1.57878205e-09 1.15638545e-10 2.91245008e-09]
[ 1.57878205e-09 1.15638545e-10 -2.91245008e-09]
[-2.20807459e-09 -6.94980715e-10 -1.56824772e-09]
[ 2.20807459e-09 -6.94980715e-10 1.56824772e-09]
[ 2.20807459e-09 6.94980715e-10 1.56824772e-09]
[-2.20807459e-09 6.94980715e-10 -1.56824772e-09]
[-7.69151404e-10 1.20558854e-09 -1.58666086e-11]
[ 7.69151404e-10 1.20558854e-09 1.58666086e-11]
[ 7.69151404e-10 -1.20558854e-09 1.58666086e-11]
[-7.69151404e-10 -1.20558854e-09 -1.58666086e-11]
[-1.30255436e-09 -2.82572079e-09 -3.30189712e-09]
[ 1.30255436e-09 -2.82572079e-09 3.30189712e-09]
[ 1.30255436e-09 2.82572079e-09 3.30189712e-09]
[-1.30255436e-09 2.82572079e-09 -3.30189712e-09]
[ 2.29342395e-09 7.41998582e-10 -2.82327924e-09]
[-2.29342395e-09 7.41998582e-10 2.82327924e-09]
[-2.29342395e-09 -7.41998582e-10 2.82327924e-09]
[ 2.29342395e-09 -7.41998582e-10 -2.82327924e-09]]
stress = [-2.52782798e-11 -1.84225402e-11 -1.93764447e-10 -6.25372922e-30
1.01990259e-10 -1.65886143e-30]
energy per atom = -3.6035173159803833
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0