element(s):
['C', 'Fe']
AFLOW prototype label:
A2B5_aP28_2_4i_10i
Parameter names:
['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345']
model name:
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
representative atom coordinates = [[0.09490061 0.56678837 0.62698372]
[0.40608985 0.03198811 0.35682077]
[0.40725966 0.53038484 0.85755825]
[0.09378583 0.06842748 0.12670551]
[0.39493432 0.33445051 0.6612581 ]
[0.08342577 0.80611489 0.35361708]
[0.08428572 0.3048354 0.85307972]
[0.39326532 0.83593757 0.16146417]
[0.30244009 0.86079952 0.53673844]
[0.20835705 0.34847345 0.46423572]
[0.20905005 0.8485563 0.96461926]
[0.30172821 0.3615316 0.03619991]
[0.25092858 0.83780951 0.75205026]
[0.24940442 0.33935911 0.2516345 ]]
spacegroup = 2
cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]]
=========================================
Step Time Energy fmax
BFGS: 0 21:18:59 -181.865032 9.551096
BFGS: 1 21:19:00 -184.224736 9.258034
BFGS: 2 21:19:00 -186.199483 8.994998
BFGS: 3 21:19:00 -187.944335 8.744980
BFGS: 4 21:19:01 -189.521989 8.504619
BFGS: 5 21:19:01 -190.969998 8.272256
BFGS: 6 21:19:01 -192.313374 8.046803
BFGS: 7 21:19:02 -193.569748 7.827472
BFGS: 8 21:19:02 -194.752045 7.613652
BFGS: 9 21:19:02 -195.870025 7.404862
BFGS: 10 21:19:03 -196.931235 7.200708
BFGS: 11 21:19:03 -197.941621 7.000873
BFGS: 12 21:19:03 -198.905946 6.805086
BFGS: 13 21:19:04 -199.828081 6.613121
BFGS: 14 21:19:04 -200.711212 6.424779
BFGS: 15 21:19:04 -201.558000 6.239895
BFGS: 16 21:19:05 -202.370687 6.058318
BFGS: 17 21:19:05 -203.151187 5.879923
BFGS: 18 21:19:05 -203.901152 5.704598
BFGS: 19 21:19:05 -204.622019 5.532242
BFGS: 20 21:19:06 -205.315052 5.362765
BFGS: 21 21:19:06 -205.981374 5.196087
BFGS: 22 21:19:06 -206.621992 5.032136
BFGS: 23 21:19:07 -207.237813 4.870847
BFGS: 24 21:19:07 -207.829670 4.712162
BFGS: 25 21:19:07 -208.398325 4.556026
BFGS: 26 21:19:08 -208.944487 4.402393
BFGS: 27 21:19:08 -209.468816 4.251222
BFGS: 28 21:19:08 -209.971935 4.102473
BFGS: 29 21:19:09 -210.454431 3.956083
BFGS: 30 21:19:09 -210.916857 3.812005
BFGS: 31 21:19:10 -211.359740 3.670219
BFGS: 32 21:19:10 -211.783565 3.530683
BFGS: 33 21:19:10 -212.188790 3.393358
BFGS: 34 21:19:11 -212.575860 3.258211
BFGS: 35 21:19:11 -212.945216 3.125213
BFGS: 36 21:19:11 -213.297281 2.994344
BFGS: 37 21:19:12 -213.632467 2.865593
BFGS: 38 21:19:12 -213.951177 2.738962
BFGS: 39 21:19:12 -214.253806 2.614468
BFGS: 40 21:19:13 -214.540736 2.492085
BFGS: 41 21:19:13 -214.812337 2.371858
BFGS: 42 21:19:13 -215.068980 2.253898
BFGS: 43 21:19:14 -215.311035 2.138030
BFGS: 44 21:19:14 -215.538838 2.023718
BFGS: 45 21:19:14 -215.752735 1.911386
BFGS: 46 21:19:15 -215.953068 1.801023
BFGS: 47 21:19:15 -216.140177 1.692630
BFGS: 48 21:19:15 -216.314398 1.586211
BFGS: 49 21:19:16 -216.476065 1.481784
BFGS: 50 21:19:16 -216.625510 1.379374
BFGS: 51 21:19:16 -216.763068 1.279022
BFGS: 52 21:19:17 -216.889073 1.180783
BFGS: 53 21:19:17 -217.003862 1.084729
BFGS: 54 21:19:18 -217.107777 0.990957
BFGS: 55 21:19:18 -217.201166 0.899593
BFGS: 56 21:19:18 -217.284388 0.810803
BFGS: 57 21:19:19 -217.357814 0.724814
BFGS: 58 21:19:19 -217.421834 0.641925
BFGS: 59 21:19:19 -217.476859 0.562556
BFGS: 60 21:19:20 -217.523338 0.487341
BFGS: 61 21:19:20 -217.561769 0.417259
BFGS: 62 21:19:20 -217.592731 0.385910
BFGS: 63 21:19:21 -217.616928 0.432761
BFGS: 64 21:19:21 -217.635283 0.479086
BFGS: 65 21:19:21 -217.649112 0.522666
BFGS: 66 21:19:22 -217.660432 0.560822
BFGS: 67 21:19:22 -217.672131 0.590045
BFGS: 68 21:19:22 -217.686994 0.607131
BFGS: 69 21:19:23 -217.706521 0.611481
BFGS: 70 21:19:23 -217.730702 0.605713
BFGS: 71 21:19:23 -217.754663 0.585905
BFGS: 72 21:19:24 -217.778366 0.556608
BFGS: 73 21:19:24 -217.801664 0.520834
BFGS: 74 21:19:24 -217.824249 0.480351
BFGS: 75 21:19:24 -217.845731 0.436249
BFGS: 76 21:19:25 -217.865729 0.389231
BFGS: 77 21:19:25 -217.883920 0.339794
BFGS: 78 21:19:25 -217.900061 0.288446
BFGS: 79 21:19:25 -217.913975 0.235689
BFGS: 80 21:19:26 -217.925550 0.182107
BFGS: 81 21:19:26 -217.934748 0.128653
BFGS: 82 21:19:26 -217.941628 0.117802
BFGS: 83 21:19:26 -217.946442 0.106339
BFGS: 84 21:19:27 -217.949764 0.100985
BFGS: 85 21:19:27 -217.952736 0.100608
BFGS: 86 21:19:27 -217.957819 0.075892
BFGS: 87 21:19:28 -217.960296 0.044327
BFGS: 88 21:19:28 -217.961075 0.031468
BFGS: 89 21:19:28 -217.961317 0.031545
BFGS: 90 21:19:28 -217.961548 0.031988
BFGS: 91 21:19:29 -217.961767 0.030866
BFGS: 92 21:19:29 -217.961954 0.028200
BFGS: 93 21:19:29 -217.962116 0.025630
BFGS: 94 21:19:29 -217.962286 0.025266
BFGS: 95 21:19:30 -217.962493 0.024520
BFGS: 96 21:19:30 -217.962754 0.020354
BFGS: 97 21:19:30 -217.963071 0.023538
BFGS: 98 21:19:31 -217.963417 0.024678
BFGS: 99 21:19:31 -217.963719 0.019540
BFGS: 100 21:19:31 -217.963909 0.015902
BFGS: 101 21:19:31 -217.964022 0.010914
BFGS: 102 21:19:32 -217.964097 0.006445
BFGS: 103 21:19:32 -217.964137 0.005952
BFGS: 104 21:19:32 -217.964152 0.005250
BFGS: 105 21:19:33 -217.964159 0.003260
BFGS: 106 21:19:33 -217.964162 0.001819
BFGS: 107 21:19:33 -217.964164 0.002079
BFGS: 108 21:19:33 -217.964165 0.001661
BFGS: 109 21:19:34 -217.964166 0.001660
BFGS: 110 21:19:34 -217.964166 0.001616
BFGS: 111 21:19:34 -217.964166 0.001516
BFGS: 112 21:19:34 -217.964167 0.001368
BFGS: 113 21:19:35 -217.964167 0.001195
BFGS: 114 21:19:35 -217.964168 0.001103
BFGS: 115 21:19:35 -217.964168 0.001046
BFGS: 116 21:19:35 -217.964169 0.001121
BFGS: 117 21:19:36 -217.964169 0.000980
BFGS: 118 21:19:36 -217.964170 0.000846
BFGS: 119 21:19:36 -217.964170 0.000708
BFGS: 120 21:19:36 -217.964170 0.000794
BFGS: 121 21:19:37 -217.964170 0.000637
BFGS: 122 21:19:37 -217.964170 0.000400
BFGS: 123 21:19:37 -217.964170 0.000383
BFGS: 124 21:19:37 -217.964170 0.000497
BFGS: 125 21:19:37 -217.964170 0.000454
BFGS: 126 21:19:38 -217.964170 0.000331
BFGS: 127 21:19:38 -217.964171 0.000389
BFGS: 128 21:19:38 -217.964171 0.000358
BFGS: 129 21:19:38 -217.964171 0.000216
BFGS: 130 21:19:39 -217.964171 0.000156
BFGS: 131 21:19:39 -217.964171 0.000107
BFGS: 132 21:19:39 -217.964171 0.000108
BFGS: 133 21:19:39 -217.964171 0.000108
BFGS: 134 21:19:39 -217.964171 0.000106
BFGS: 135 21:19:40 -217.964171 0.000103
BFGS: 136 21:19:40 -217.964171 0.000098
BFGS: 137 21:19:40 -217.964171 0.000095
BFGS: 138 21:19:40 -217.964171 0.000087
BFGS: 139 21:19:40 -217.964171 0.000091
BFGS: 140 21:19:41 -217.964171 0.000093
BFGS: 141 21:19:41 -217.964171 0.000079
BFGS: 142 21:19:41 -217.964171 0.000072
BFGS: 143 21:19:41 -217.964171 0.000063
BFGS: 144 21:19:41 -217.964171 0.000071
BFGS: 145 21:19:42 -217.964171 0.000073
BFGS: 146 21:19:42 -217.964171 0.000067
BFGS: 147 21:19:42 -217.964171 0.000055
BFGS: 148 21:19:42 -217.964171 0.000046
BFGS: 149 21:19:42 -217.964171 0.000041
BFGS: 150 21:19:43 -217.964171 0.000033
BFGS: 151 21:19:43 -217.964171 0.000033
BFGS: 152 21:19:43 -217.964171 0.000031
BFGS: 153 21:19:43 -217.964171 0.000030
BFGS: 154 21:19:43 -217.964171 0.000023
BFGS: 155 21:19:44 -217.964171 0.000020
BFGS: 156 21:19:44 -217.964171 0.000014
BFGS: 157 21:19:44 -217.964171 0.000010
BFGS: 158 21:19:44 -217.964171 0.000007
BFGS: 159 21:19:44 -217.964171 0.000007
BFGS: 160 21:19:45 -217.964171 0.000008
BFGS: 161 21:19:45 -217.964171 0.000008
BFGS: 162 21:19:45 -217.964171 0.000008
BFGS: 163 21:19:45 -217.964171 0.000008
BFGS: 164 21:19:45 -217.964171 0.000007
BFGS: 165 21:19:46 -217.964171 0.000007
BFGS: 166 21:19:46 -217.964171 0.000006
BFGS: 167 21:19:46 -217.964171 0.000006
BFGS: 168 21:19:46 -217.964171 0.000007
BFGS: 169 21:19:46 -217.964171 0.000006
BFGS: 170 21:19:47 -217.964171 0.000005
BFGS: 171 21:19:47 -217.964171 0.000003
BFGS: 172 21:19:47 -217.964171 0.000002
BFGS: 173 21:19:47 -217.964171 0.000001
BFGS: 174 21:19:47 -217.964171 0.000001
BFGS: 175 21:19:47 -217.964171 0.000000
BFGS: 176 21:19:48 -217.964171 0.000000
BFGS: 177 21:19:48 -217.964171 0.000000
BFGS: 178 21:19:48 -217.964171 0.000000
BFGS: 179 21:19:48 -217.964171 0.000000
BFGS: 180 21:19:49 -217.964171 0.000000
BFGS: 181 21:19:49 -217.964171 0.000000
BFGS: 182 21:19:49 -217.964171 0.000000
BFGS: 183 21:19:49 -217.964171 0.000000
BFGS: 184 21:19:49 -217.964171 0.000000
BFGS: 185 21:19:50 -217.964171 0.000000
BFGS: 186 21:19:50 -217.964171 0.000000
BFGS: 187 21:19:50 -217.964171 0.000000
BFGS: 188 21:19:50 -217.964171 0.000000
BFGS: 189 21:19:50 -217.964171 0.000000
BFGS: 190 21:19:51 -217.964171 0.000000
BFGS: 191 21:19:51 -217.964171 0.000000
BFGS: 192 21:19:51 -217.964171 0.000000
BFGS: 193 21:19:51 -217.964171 0.000000
BFGS: 194 21:19:51 -217.964171 0.000000
BFGS: 195 21:19:52 -217.964171 0.000000
Minimization converged after 195 steps.
Maximum force component: 7.8831180270046e-09 eV/Angstrom
Maximum stress component: 2.9083566835473798e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.08296317 0.57184448 0.63539688]
[0.91703683 0.42815552 0.36460312]
[0.41846727 0.05628734 0.35238769]
[0.58153273 0.94371266 0.64761231]
[0.41846727 0.55628734 0.85238769]
[0.58153273 0.44371266 0.14761231]
[0.08296317 0.07184448 0.13539688]
[0.91703683 0.92815552 0.86460312]
[0.41876996 0.35267506 0.65800397]
[0.58123004 0.64732494 0.34199603]
[0.0729735 0.83693294 0.34973582]
[0.9270265 0.16306706 0.65026418]
[0.0729735 0.33693294 0.84973582]
[0.9270265 0.66306706 0.15026418]
[0.41876996 0.85267506 0.15800397]
[0.58123004 0.14732494 0.84199603]
[0.30364199 0.8565373 0.53246292]
[0.69635801 0.1434627 0.46753708]
[0.20593441 0.35168033 0.46736274]
[0.79406559 0.64831967 0.53263726]
[0.20593441 0.85168033 0.96736274]
[0.79406559 0.14831967 0.03263726]
[0.30364199 0.3565373 0.03246292]
[0.69635801 0.6434627 0.96753708]
[0.24349556 0.84192696 0.75054953]
[0.75650444 0.15807304 0.24945047]
[0.24349556 0.34192696 0.25054953]
[0.75650444 0.65807304 0.74945047]]
cellpar = Cell([[5.860242670550456, -0.018301789830168773, -0.1034464598100027], [0.031325600431796385, 5.271273326318584, 0.1765179096818491], [1.833050657872041, -0.9080185500172376, 13.089949981906956]])
forces = [[-2.57425609e-09 1.56521534e-09 1.42931236e-09]
[ 2.57425609e-09 -1.56521534e-09 -1.42931236e-09]
[ 3.40814868e-10 1.12489609e-10 7.88311803e-09]
[-3.40814868e-10 -1.12489609e-10 -7.88311803e-09]
[-1.82256570e-09 1.53714181e-09 -9.25019400e-10]
[ 1.82256570e-09 -1.53714181e-09 9.25019400e-10]
[-2.62910342e-09 3.88119543e-09 6.32453531e-09]
[ 2.62910342e-09 -3.88119543e-09 -6.32453531e-09]
[-3.15832401e-09 -1.96714643e-09 6.64978774e-10]
[ 3.15832401e-09 1.96714643e-09 -6.64978774e-10]
[-3.36390665e-09 5.30600155e-09 2.64959333e-09]
[ 3.36390665e-09 -5.30600155e-09 -2.64959333e-09]
[-3.37845248e-09 2.94130598e-09 1.84507974e-09]
[ 3.37845248e-09 -2.94130598e-09 -1.84507974e-09]
[-2.04225988e-09 -1.79222065e-09 4.82246465e-09]
[ 2.04225988e-09 1.79222065e-09 -4.82246465e-09]
[-8.13356466e-11 -4.75303160e-09 -3.16735132e-09]
[ 8.13356466e-11 4.75303160e-09 3.16735132e-09]
[-1.27294933e-09 -1.91219013e-09 2.96257444e-09]
[ 1.27294933e-09 1.91219013e-09 -2.96257444e-09]
[ 1.49935016e-09 1.89889235e-09 1.09959614e-09]
[-1.49935016e-09 -1.89889235e-09 -1.09959614e-09]
[-1.98236809e-10 -8.78023210e-10 2.08143257e-09]
[ 1.98236809e-10 8.78023210e-10 -2.08143257e-09]
[ 2.05059907e-09 4.48142769e-10 -2.96957704e-09]
[-2.05059907e-09 -4.48142769e-10 2.96957704e-09]
[ 4.07847982e-09 6.07465162e-10 3.42203187e-09]
[-4.07847982e-09 -6.07465162e-10 -3.42203187e-09]]
stress = [-1.31050310e-14 -2.73714801e-11 2.90835668e-11 2.81646003e-11
6.31991267e-12 -7.29376485e-12]
energy per atom = -7.784434665350594
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_aP14_2_2i_5i. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.