element(s):
['Co', 'Fe']
AFLOW prototype label:
A3B13_tP16_123_abc_defr
Parameter names:
['a', 'c/a', 'x7', 'z7']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8815', '1.0369974', '0.24406433', '0.24609539']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.5 0.5 0. ]
[0.5 0.5 0.5 ]
[0. 0.5 0.5 ]
[0. 0.5 0. ]
[0.24406433 0.24406433 0.24609539]]
spacegroup = 123
cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]]
=========================================
Step Time Energy fmax
BFGS: 0 17:00:13 -147.741974 5.6418
BFGS: 1 17:00:14 -148.600645 5.3121
BFGS: 2 17:00:14 -149.362571 4.9340
BFGS: 3 17:00:14 -150.044510 4.5192
BFGS: 4 17:00:14 -150.650620 4.0731
BFGS: 5 17:00:14 -151.180647 3.5990
BFGS: 6 17:00:14 -151.632881 3.0902
BFGS: 7 17:00:14 -152.004655 2.5529
BFGS: 8 17:00:15 -152.293956 1.9891
BFGS: 9 17:00:15 -152.499446 1.4027
BFGS: 10 17:00:15 -152.621889 0.8061
BFGS: 11 17:00:15 -152.668551 0.5726
BFGS: 12 17:00:15 -152.676177 0.6844
BFGS: 13 17:00:15 -152.714300 1.0588
BFGS: 14 17:00:15 -152.756156 1.3757
BFGS: 15 17:00:16 -152.799026 1.6717
BFGS: 16 17:00:16 -152.840986 1.9791
BFGS: 17 17:00:16 -152.880277 2.2955
BFGS: 18 17:00:16 -152.915672 2.6258
BFGS: 19 17:00:16 -152.947246 2.9630
BFGS: 20 17:00:17 -152.977197 3.2941
BFGS: 21 17:00:17 -153.005961 3.6190
BFGS: 22 17:00:17 -153.033680 3.9382
BFGS: 23 17:00:17 -153.060567 4.2526
BFGS: 24 17:00:17 -153.086783 4.5598
BFGS: 25 17:00:17 -153.111979 4.8631
BFGS: 26 17:00:17 -153.136950 5.1558
BFGS: 27 17:00:18 -153.161032 5.4452
BFGS: 28 17:00:18 -153.184433 5.7298
BFGS: 29 17:00:19 -153.207201 6.0088
BFGS: 30 17:00:20 -153.229091 6.2809
BFGS: 31 17:00:20 -153.249958 6.5459
BFGS: 32 17:00:21 -153.269516 6.8019
BFGS: 33 17:00:21 -153.287592 7.0502
BFGS: 34 17:00:22 -153.303862 7.2909
BFGS: 35 17:00:22 -153.318181 7.5228
BFGS: 36 17:00:22 -153.329782 7.7482
BFGS: 37 17:00:22 -153.338637 7.9652
BFGS: 38 17:00:22 -153.343432 8.1293
BFGS: 39 17:00:22 -153.345038 8.2204
BFGS: 40 17:00:22 -153.345612 8.2706
BFGS: 41 17:00:23 -153.345902 8.3170
BFGS: 42 17:00:23 -153.345996 8.3413
BFGS: 43 17:00:23 -153.346010 8.3483
BFGS: 44 17:00:24 -153.346014 8.3545
BFGS: 45 17:00:24 -153.346014 8.3540
BFGS: 46 17:00:24 -153.346015 8.3535
BFGS: 47 17:00:24 -153.346018 8.3522
BFGS: 48 17:00:24 -153.346024 8.3503
BFGS: 49 17:00:25 -153.346043 8.3471
BFGS: 50 17:00:25 -153.346091 8.3421
BFGS: 51 17:00:25 -153.346217 8.3337
BFGS: 52 17:00:26 -153.346547 8.3201
BFGS: 53 17:00:26 -153.347430 8.2977
BFGS: 54 17:00:26 -153.349802 8.2390
BFGS: 55 17:00:27 -153.354637 8.1608
BFGS: 56 17:00:27 -153.368749 8.0568
BFGS: 57 17:00:27 -153.410503 7.8505
BFGS: 58 17:00:28 -153.511167 7.5051
BFGS: 59 17:00:28 -153.764232 6.8994
BFGS: 60 17:00:28 -153.987548 6.5799
BFGS: 61 17:00:29 -154.167109 6.4128
BFGS: 62 17:00:30 -154.335073 6.2959
BFGS: 63 17:00:30 -154.499922 6.1998
BFGS: 64 17:00:30 -154.665006 6.1120
BFGS: 65 17:00:31 -154.831945 6.0318
BFGS: 66 17:00:31 -154.998342 5.9498
BFGS: 67 17:00:31 -155.170894 5.8586
BFGS: 68 17:00:32 -155.341655 5.7701
BFGS: 69 17:00:32 -155.515883 5.6850
BFGS: 70 17:00:33 -155.676618 5.6093
BFGS: 71 17:00:34 -155.855965 5.5015
BFGS: 72 17:00:35 -156.036213 5.3870
BFGS: 73 17:00:35 -156.219520 5.2616
BFGS: 74 17:00:36 -156.400134 5.1333
BFGS: 75 17:00:37 -156.585625 4.9888
BFGS: 76 17:00:38 -156.767963 4.8453
BFGS: 77 17:00:39 -156.946507 4.7034
BFGS: 78 17:00:40 -157.120751 4.5478
BFGS: 79 17:00:41 -157.299379 4.3731
BFGS: 80 17:00:42 -157.470654 4.2091
BFGS: 81 17:00:43 -157.635110 4.0345
BFGS: 82 17:00:43 -157.801442 3.8424
BFGS: 83 17:00:44 -157.958118 3.6534
BFGS: 84 17:00:44 -158.111447 3.4548
BFGS: 85 17:00:45 -158.256452 3.2561
BFGS: 86 17:00:45 -158.395766 3.0512
BFGS: 87 17:00:46 -158.526672 2.8453
BFGS: 88 17:00:46 -158.650489 2.6351
BFGS: 89 17:00:47 -158.765434 2.4242
BFGS: 90 17:00:48 -158.872311 2.2100
BFGS: 91 17:00:49 -158.969779 1.9957
BFGS: 92 17:00:49 -159.058446 1.7790
BFGS: 93 17:00:49 -159.137196 1.5630
BFGS: 94 17:00:50 -159.206599 1.3450
BFGS: 95 17:00:51 -159.265645 1.1285
BFGS: 96 17:00:51 -159.314378 0.9138
BFGS: 97 17:00:52 -159.352813 0.7013
BFGS: 98 17:00:53 -159.381758 0.4821
BFGS: 99 17:00:54 -159.399288 0.2791
BFGS: 100 17:00:54 -159.407402 0.0585
BFGS: 101 17:00:55 -159.407702 0.0250
BFGS: 102 17:00:56 -159.407716 0.0320
BFGS: 103 17:00:56 -159.407736 0.0228
BFGS: 104 17:00:57 -159.407748 0.0123
BFGS: 105 17:00:57 -159.407756 0.0037
BFGS: 106 17:00:58 -159.407757 0.0008
BFGS: 107 17:00:58 -159.407757 0.0001
BFGS: 108 17:00:59 -159.407757 0.0000
BFGS: 109 17:01:00 -159.407757 0.0000
BFGS: 110 17:01:00 -159.407757 0.0000
BFGS: 111 17:01:01 -159.407757 0.0000
Minimization converged after 111 steps.
Maximum force component: 2.969090588410195e-09 eV/Angstrom
Maximum stress component: 1.8991829506392584e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.37112958e-48 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 4.27842348e-34]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.24524373e-52 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 2.09809749e-51 0.00000000e+00]
[2.49148027e-01 2.49148027e-01 2.48621589e-01]
[7.50851973e-01 7.50851973e-01 2.48621589e-01]
[7.50851973e-01 2.49148027e-01 2.48621589e-01]
[2.49148027e-01 7.50851973e-01 2.48621589e-01]
[7.50851973e-01 2.49148027e-01 7.51378411e-01]
[2.49148027e-01 7.50851973e-01 7.51378411e-01]
[2.49148027e-01 2.49148027e-01 7.51378411e-01]
[7.50851973e-01 7.50851973e-01 7.51378411e-01]]
cellpar = Cell([[5.095596783766454, -3.484690372369689e-35, 2.364587000839824e-31], [-4.2428345847618775e-35, 5.095596783766465, -5.4709072504424e-17], [-6.433283423715402e-32, -1.9404034431675495e-17, 7.202391075089285]])
forces = [[ 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]
[ 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]
[ 2.96909059e-09 2.96909059e-09 3.54294644e-10]
[-2.96909059e-09 -2.96909059e-09 3.54294644e-10]
[-2.96909059e-09 2.96909059e-09 3.54294644e-10]
[ 2.96909059e-09 -2.96909059e-09 3.54294644e-10]
[-2.96909059e-09 2.96909059e-09 -3.54294644e-10]
[ 2.96909059e-09 -2.96909059e-09 -3.54294644e-10]
[ 2.96909059e-09 2.96909059e-09 -3.54294644e-10]
[-2.96909059e-09 -2.96909059e-09 -3.54294644e-10]]
stress = [ 1.63894165e-12 1.63894165e-12 1.89918295e-11 5.90736202e-27
-3.24272050e-43 -1.01771070e-58]
energy per atom = -9.962984795871494
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0