element(s):
['Cl', 'F']
AFLOW prototype label:
AB3_oP16_62_c_cd
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.2788', '0.67911799', '0.51060482', '0.15580745', '0.6270095', '0.044506939', '0.89506012', '0.84823387', '0.47266409', '0.36363901']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cl', 'F', 'F']
representative atom coordinates = [[0.15580745 0.25 0.6270095 ]
[0.04450694 0.25 0.89506012]
[0.84823387 0.47266409 0.36363901]]
spacegroup = 62
cell = [[9.2788, 0, 0], [0, 6.3014, 0], [0, 0, 4.7378]]
=========================================
Step Time Energy fmax
BFGS: 0 12:33:41 155.727450 33.959185
BFGS: 1 12:33:41 136.215770 27.989813
BFGS: 2 12:33:42 123.231561 25.024781
BFGS: 3 12:33:43 113.883064 22.883298
BFGS: 4 12:33:43 106.477755 21.181318
BFGS: 5 12:33:44 100.250539 20.158171
BFGS: 6 12:33:45 94.795976 19.493548
BFGS: 7 12:33:45 89.876625 18.846642
BFGS: 8 12:33:46 85.323961 18.216350
BFGS: 9 12:33:47 81.036840 17.591269
BFGS: 10 12:33:47 76.944534 16.964589
BFGS: 11 12:33:48 73.000399 16.331959
BFGS: 12 12:33:49 69.176637 15.691138
BFGS: 13 12:33:49 65.460653 15.042534
BFGS: 14 12:33:50 61.852292 14.398172
BFGS: 15 12:33:51 58.367304 13.735806
BFGS: 16 12:33:51 55.002267 13.095169
BFGS: 17 12:33:52 51.791514 12.462935
BFGS: 18 12:33:53 48.745355 11.833212
BFGS: 19 12:33:53 45.872875 11.228057
BFGS: 20 12:33:54 43.185942 10.652506
BFGS: 21 12:33:54 40.745063 10.126821
BFGS: 22 12:33:55 38.557178 9.643819
BFGS: 23 12:33:56 36.587863 9.205871
BFGS: 24 12:33:56 34.805494 8.807997
BFGS: 25 12:33:57 33.181878 8.445391
BFGS: 26 12:33:58 31.692483 8.113615
BFGS: 27 12:33:58 30.316335 7.808695
BFGS: 28 12:33:59 29.035734 7.527155
BFGS: 29 12:34:00 27.835877 7.265997
BFGS: 30 12:34:00 26.704453 7.022666
BFGS: 31 12:34:01 25.631251 6.794997
BFGS: 32 12:34:02 24.607804 6.581162
BFGS: 33 12:34:03 23.627079 6.379618
BFGS: 34 12:34:04 22.683221 6.189056
BFGS: 35 12:34:04 21.771337 6.008365
BFGS: 36 12:34:05 20.887320 5.836591
BFGS: 37 12:34:06 20.027713 5.672936
BFGS: 38 12:34:07 19.189593 5.516668
BFGS: 39 12:34:07 18.370432 5.380594
BFGS: 40 12:34:08 17.567305 5.237135
BFGS: 41 12:34:09 16.779437 5.120271
BFGS: 42 12:34:10 16.005378 5.040189
BFGS: 43 12:34:10 15.243891 4.960113
BFGS: 44 12:34:11 14.493961 4.880033
BFGS: 45 12:34:12 13.754663 4.805818
BFGS: 46 12:34:13 13.024590 4.724283
BFGS: 47 12:34:13 12.303397 4.642676
BFGS: 48 12:34:14 11.591852 4.562505
BFGS: 49 12:34:15 10.888795 4.486199
BFGS: 50 12:34:16 10.195689 4.403874
BFGS: 51 12:34:16 9.511987 4.321513
BFGS: 52 12:34:17 8.837666 4.239049
BFGS: 53 12:34:18 8.172774 4.156434
BFGS: 54 12:34:19 7.517417 4.073638
BFGS: 55 12:34:19 6.871737 3.990643
BFGS: 56 12:34:20 6.235910 3.907446
BFGS: 57 12:34:21 5.609902 3.829341
BFGS: 58 12:34:21 4.994109 3.744905
BFGS: 59 12:34:22 4.388611 3.660424
BFGS: 60 12:34:23 3.793294 3.575913
BFGS: 61 12:34:24 3.208023 3.497714
BFGS: 62 12:34:24 2.632958 3.414393
BFGS: 63 12:34:25 2.069481 3.327923
BFGS: 64 12:34:26 1.518276 3.242140
BFGS: 65 12:34:26 0.979420 3.156598
BFGS: 66 12:34:27 0.453023 3.071519
BFGS: 67 12:34:28 -0.061119 2.988226
BFGS: 68 12:34:28 -0.562631 2.906162
BFGS: 69 12:34:29 -1.051330 2.827944
BFGS: 70 12:34:30 -1.526887 2.746208
BFGS: 71 12:34:30 -1.989750 2.662671
BFGS: 72 12:34:31 -2.440018 2.579764
BFGS: 73 12:34:32 -2.876929 2.497924
BFGS: 74 12:34:33 -3.300537 2.417321
BFGS: 75 12:34:33 -3.711449 2.339459
BFGS: 76 12:34:34 -4.109742 2.278431
BFGS: 77 12:34:35 -4.495079 2.218335
BFGS: 78 12:34:35 -4.867776 2.159335
BFGS: 79 12:34:36 -5.227925 2.101324
BFGS: 80 12:34:37 -5.576144 2.049017
BFGS: 81 12:34:37 -5.914219 1.993286
BFGS: 82 12:34:38 -6.241197 1.938405
BFGS: 83 12:34:39 -6.557468 1.885047
BFGS: 84 12:34:39 -6.863561 1.833240
BFGS: 85 12:34:40 -7.160337 1.784082
BFGS: 86 12:34:41 -7.448422 1.735095
BFGS: 87 12:34:41 -7.727736 1.687634
BFGS: 88 12:34:42 -7.998902 1.645000
BFGS: 89 12:34:43 -8.262488 1.599969
BFGS: 90 12:34:43 -8.518648 1.556342
BFGS: 91 12:34:44 -8.767754 1.513856
BFGS: 92 12:34:44 -9.010133 1.472376
BFGS: 93 12:34:45 -9.246056 1.431769
BFGS: 94 12:34:46 -9.476253 1.391903
BFGS: 95 12:34:46 -9.700697 1.352599
BFGS: 96 12:34:47 -9.918989 1.313852
BFGS: 97 12:34:48 -10.131529 1.278693
BFGS: 98 12:34:48 -10.337890 1.240529
BFGS: 99 12:34:49 -10.538159 1.202604
BFGS: 100 12:34:50 -10.732284 1.164957
BFGS: 101 12:34:50 -10.920192 1.127577
BFGS: 102 12:34:51 -11.101793 1.090473
BFGS: 103 12:34:51 -11.276992 1.053676
BFGS: 104 12:34:52 -11.445702 1.017226
BFGS: 105 12:34:53 -11.607843 0.981177
BFGS: 106 12:34:53 -11.763360 0.945591
BFGS: 107 12:34:54 -11.912221 0.910529
BFGS: 108 12:34:54 -12.054422 0.876055
BFGS: 109 12:34:55 -12.189995 0.842229
BFGS: 110 12:34:56 -12.319521 0.813368
BFGS: 111 12:34:56 -12.443307 0.789241
BFGS: 112 12:34:57 -12.560614 0.755853
BFGS: 113 12:34:58 -12.671497 0.723536
BFGS: 114 12:34:58 -12.776187 0.692267
BFGS: 115 12:34:59 -12.874928 0.662020
BFGS: 116 12:35:00 -12.968912 0.639950
BFGS: 117 12:35:00 -13.058157 0.610623
BFGS: 118 12:35:01 -13.141934 0.582324
BFGS: 119 12:35:02 -13.220573 0.555010
BFGS: 120 12:35:02 -13.294395 0.528633
BFGS: 121 12:35:03 -13.363713 0.503144
BFGS: 122 12:35:04 -13.428830 0.478495
BFGS: 123 12:35:04 -13.490036 0.454635
BFGS: 124 12:35:05 -13.547610 0.431516
BFGS: 125 12:35:06 -13.601818 0.410755
BFGS: 126 12:35:06 -13.652910 0.392586
BFGS: 127 12:35:07 -13.701315 0.376047
BFGS: 128 12:35:08 -13.747039 0.358775
BFGS: 129 12:35:08 -13.790262 0.341992
BFGS: 130 12:35:09 -13.831182 0.325638
BFGS: 131 12:35:09 -13.869981 0.333314
BFGS: 132 12:35:10 -13.906825 0.340769
BFGS: 133 12:35:11 -13.941861 0.347723
BFGS: 134 12:35:11 -13.975224 0.354119
BFGS: 135 12:35:12 -14.007035 0.359905
BFGS: 136 12:35:13 -14.037400 0.365038
BFGS: 137 12:35:13 -14.066416 0.369478
BFGS: 138 12:35:14 -14.094167 0.373192
BFGS: 139 12:35:14 -14.120729 0.376149
BFGS: 140 12:35:15 -14.146371 0.378322
BFGS: 141 12:35:16 -14.170832 0.379798
BFGS: 142 12:35:16 -14.194275 0.380436
BFGS: 143 12:35:17 -14.216749 0.380214
BFGS: 144 12:35:17 -14.238302 0.379112
BFGS: 145 12:35:18 -14.258977 0.377110
BFGS: 146 12:35:19 -14.278817 0.374187
BFGS: 147 12:35:19 -14.298029 0.370320
BFGS: 148 12:35:20 -14.316480 0.365715
BFGS: 149 12:35:21 -14.334224 0.363225
BFGS: 150 12:35:21 -14.351519 0.367765
BFGS: 151 12:35:22 -14.368182 0.372266
BFGS: 152 12:35:23 -14.384033 0.376630
BFGS: 153 12:35:23 -14.399586 0.380925
BFGS: 154 12:35:24 -14.415109 0.385384
BFGS: 155 12:35:25 -14.431075 0.390543
BFGS: 156 12:35:25 -14.448676 0.398021
BFGS: 157 12:35:26 -14.467426 0.411748
BFGS: 158 12:35:27 -14.481845 0.418005
BFGS: 159 12:35:27 -14.495424 0.418331
BFGS: 160 12:35:28 -14.505632 0.414555
BFGS: 161 12:35:28 -14.514050 0.407877
BFGS: 162 12:35:29 -14.521456 0.398296
BFGS: 163 12:35:30 -14.528723 0.384890
BFGS: 164 12:35:30 -14.537033 0.366232
BFGS: 165 12:35:31 -14.548021 0.338792
BFGS: 166 12:35:32 -14.565931 0.292450
BFGS: 167 12:35:33 -14.594484 0.215869
BFGS: 168 12:35:33 -14.615440 0.206103
BFGS: 169 12:35:34 -14.627776 0.204099
BFGS: 170 12:35:35 -14.637058 0.204073
BFGS: 171 12:35:36 -14.644223 0.199667
BFGS: 172 12:35:36 -14.650020 0.192574
BFGS: 173 12:35:37 -14.654913 0.182452
BFGS: 174 12:35:38 -14.659998 0.169698
BFGS: 175 12:35:38 -14.671524 0.143584
BFGS: 176 12:35:39 -14.683239 0.124803
BFGS: 177 12:35:40 -14.688748 0.115428
BFGS: 178 12:35:41 -14.692400 0.120780
BFGS: 179 12:35:41 -14.694145 0.131382
BFGS: 180 12:35:42 -14.694913 0.134270
BFGS: 181 12:35:43 -14.698556 0.142994
BFGS: 182 12:35:43 -14.703305 0.143876
BFGS: 183 12:35:44 -14.709957 0.151276
BFGS: 184 12:35:45 -14.714182 0.173816
BFGS: 185 12:35:46 -14.717615 0.183654
BFGS: 186 12:35:46 -14.720954 0.187071
BFGS: 187 12:35:47 -14.725920 0.187972
BFGS: 188 12:35:48 -14.732210 0.186640
BFGS: 189 12:35:48 -14.739650 0.183178
BFGS: 190 12:35:49 -14.748050 0.177597
BFGS: 191 12:35:50 -14.757251 0.169851
BFGS: 192 12:35:51 -14.767117 0.159868
BFGS: 193 12:35:51 -14.777510 0.147557
BFGS: 194 12:35:52 -14.788278 0.140861
BFGS: 195 12:35:53 -14.799243 0.132541
BFGS: 196 12:35:54 -14.810190 0.121831
BFGS: 197 12:35:54 -14.821259 0.108537
BFGS: 198 12:35:55 -14.832006 0.098599
BFGS: 199 12:35:56 -14.841184 0.084027
BFGS: 200 12:35:56 -14.848366 0.067787
BFGS: 201 12:35:57 -14.853729 0.052842
BFGS: 202 12:35:58 -14.857468 0.042997
BFGS: 203 12:35:59 -14.859799 0.051171
BFGS: 204 12:35:59 -14.861317 0.066053
BFGS: 205 12:36:00 -14.862043 0.072091
BFGS: 206 12:36:01 -14.862888 0.071407
BFGS: 207 12:36:02 -14.865073 0.066029
BFGS: 208 12:36:02 -14.866786 0.067708
BFGS: 209 12:36:03 -14.869503 0.063982
BFGS: 210 12:36:04 -14.871695 0.055287
BFGS: 211 12:36:05 -14.872961 0.052375
BFGS: 212 12:36:05 -14.873686 0.054714
BFGS: 213 12:36:06 -14.874106 0.053747
BFGS: 214 12:36:07 -14.875410 0.049242
BFGS: 215 12:36:07 -14.877306 0.042611
BFGS: 216 12:36:08 -14.879759 0.034425
BFGS: 217 12:36:09 -14.882628 0.036872
BFGS: 218 12:36:10 -14.885549 0.036713
BFGS: 219 12:36:10 -14.887360 0.026115
BFGS: 220 12:36:11 -14.887522 0.019636
BFGS: 221 12:36:12 -14.887584 0.013637
BFGS: 222 12:36:13 -14.887591 0.013119
BFGS: 223 12:36:13 -14.887672 0.010119
BFGS: 224 12:36:14 -14.887791 0.009279
BFGS: 225 12:36:15 -14.888042 0.007763
BFGS: 226 12:36:15 -14.888293 0.007542
BFGS: 227 12:36:16 -14.888420 0.004108
BFGS: 228 12:36:17 -14.888442 0.002607
BFGS: 229 12:36:18 -14.888443 0.002723
BFGS: 230 12:36:18 -14.888443 0.002743
BFGS: 231 12:36:19 -14.888444 0.002773
BFGS: 232 12:36:20 -14.888446 0.002763
BFGS: 233 12:36:21 -14.888451 0.002619
BFGS: 234 12:36:21 -14.888461 0.002157
BFGS: 235 12:36:22 -14.888476 0.001838
BFGS: 236 12:36:23 -14.888486 0.001046
BFGS: 237 12:36:23 -14.888490 0.000268
BFGS: 238 12:36:24 -14.888490 0.000036
BFGS: 239 12:36:25 -14.888490 0.000003
BFGS: 240 12:36:26 -14.888490 0.000000
BFGS: 241 12:36:26 -14.888490 0.000000
BFGS: 242 12:36:27 -14.888490 0.000000
BFGS: 243 12:36:28 -14.888490 0.000000
Minimization converged after 243 steps.
Maximum force component: 9.70334256606843e-10 eV/Angstrom
Maximum stress component: 2.090973401020509e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F']
basis = [[3.75000000e-01 2.50000000e-01 7.50000000e-01]
[1.25000000e-01 7.50000000e-01 2.50000000e-01]
[6.25000000e-01 7.50000000e-01 2.50000000e-01]
[8.75000000e-01 2.50000000e-01 7.50000000e-01]
[1.25000000e-01 2.50000000e-01 2.50000000e-01]
[3.75000000e-01 7.50000000e-01 7.50000000e-01]
[8.75000000e-01 7.50000000e-01 7.50000000e-01]
[6.25000000e-01 2.50000000e-01 2.50000000e-01]
[8.75000000e-01 5.00000000e-01 2.50000000e-01]
[6.25000000e-01 5.00000000e-01 7.50000000e-01]
[1.25000000e-01 1.00000000e+00 7.50000000e-01]
[3.75000000e-01 6.84473015e-11 2.50000000e-01]
[1.25000000e-01 5.00000000e-01 7.50000000e-01]
[3.75000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 6.84473010e-11 2.50000000e-01]
[6.25000000e-01 1.00000000e+00 7.50000000e-01]]
cellpar = Cell([[12.952069271299656, 3.195506948354324e-36, 0.0], [2.892516076300743e-35, 9.158496009340187, 0.0], [0.0, 0.0, 6.4760346364039005]])
forces = [[-7.20837450e-10 -1.77843481e-46 8.63694409e-10]
[ 7.20837450e-10 1.12887179e-31 8.63694409e-10]
[ 7.20837450e-10 1.12887179e-31 -8.63694409e-10]
[-7.20837450e-10 -2.25774358e-31 -8.63694409e-10]
[ 9.70334257e-10 2.39398801e-46 2.57091976e-10]
[-9.70334257e-10 -1.12887179e-31 2.57091976e-10]
[-9.70334257e-10 -2.39398801e-46 -2.57091976e-10]
[ 9.70334257e-10 1.12887179e-31 -2.57091976e-10]
[-3.88190197e-10 9.15402339e-10 7.26940383e-11]
[ 3.88190197e-10 -9.15402339e-10 7.26940383e-11]
[ 3.88190197e-10 9.15402339e-10 -7.26940383e-11]
[-3.88190197e-10 -9.15402339e-10 -7.26940383e-11]
[ 3.88190197e-10 -9.15402339e-10 -7.26940383e-11]
[-3.88190197e-10 9.15402339e-10 -7.26940383e-11]
[-3.88190197e-10 -9.15402339e-10 7.26940383e-11]
[ 3.88190197e-10 9.15402339e-10 7.26940383e-11]]
stress = [ 2.09097340e-11 -3.12272543e-12 1.80432572e-11 0.00000000e+00
0.00000000e+00 -7.09701773e-47]
energy per atom = -0.9305306204965703
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_oP16_62_c_cd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.