element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 09:10:09 -93.412569 1.6202 BFGS: 1 09:10:09 -93.773827 1.5789 BFGS: 2 09:10:09 -94.468280 1.4939 BFGS: 3 09:10:09 -95.066475 1.4126 BFGS: 4 09:10:09 -95.581447 1.3349 BFGS: 5 09:10:09 -96.023908 1.2606 BFGS: 6 09:10:09 -96.402797 1.1898 BFGS: 7 09:10:09 -96.725764 1.1225 BFGS: 8 09:10:10 -96.999564 1.0587 BFGS: 9 09:10:10 -97.230382 0.9987 BFGS: 10 09:10:10 -97.424089 0.9425 BFGS: 11 09:10:10 -97.586415 0.8904 BFGS: 12 09:10:10 -97.721425 0.8428 BFGS: 13 09:10:10 -97.833921 0.8012 BFGS: 14 09:10:10 -97.930958 0.7657 BFGS: 15 09:10:10 -98.018944 0.7369 BFGS: 16 09:10:10 -98.103703 0.7146 BFGS: 17 09:10:10 -98.189182 0.6998 BFGS: 18 09:10:10 -98.278749 0.6905 BFGS: 19 09:10:10 -98.373134 0.6856 BFGS: 20 09:10:10 -98.472042 0.6842 BFGS: 21 09:10:10 -98.574725 0.6853 BFGS: 22 09:10:10 -98.680226 0.6883 BFGS: 23 09:10:10 -98.787543 0.6924 BFGS: 24 09:10:10 -98.895683 0.6972 BFGS: 25 09:10:10 -99.003728 0.7024 BFGS: 26 09:10:10 -99.110879 0.7076 BFGS: 27 09:10:10 -99.216471 0.7126 BFGS: 28 09:10:10 -99.320000 0.7171 BFGS: 29 09:10:10 -99.421117 0.7212 BFGS: 30 09:10:11 -99.519598 0.7246 BFGS: 31 09:10:11 -99.615343 0.7274 BFGS: 32 09:10:11 -99.708340 0.7296 BFGS: 33 09:10:11 -99.798645 0.7311 BFGS: 34 09:10:11 -99.886366 0.7319 BFGS: 35 09:10:11 -99.971634 0.7322 BFGS: 36 09:10:11 -100.054608 0.7318 BFGS: 37 09:10:11 -100.135453 0.7309 BFGS: 38 09:10:11 -100.214346 0.7295 BFGS: 39 09:10:11 -100.291456 0.7276 BFGS: 40 09:10:11 -100.366949 0.7252 BFGS: 41 09:10:11 -100.440990 0.7224 BFGS: 42 09:10:11 -100.513733 0.7193 BFGS: 43 09:10:11 -100.585323 0.7158 BFGS: 44 09:10:11 -100.655900 0.7120 BFGS: 45 09:10:11 -100.725595 0.7079 BFGS: 46 09:10:11 -100.794533 0.7035 BFGS: 47 09:10:11 -100.862822 0.6989 BFGS: 48 09:10:11 -100.930567 0.6941 BFGS: 49 09:10:11 -100.997883 0.6891 BFGS: 50 09:10:11 -101.064479 0.6839 BFGS: 51 09:10:11 -101.129998 0.6781 BFGS: 52 09:10:12 -101.195622 0.6722 BFGS: 53 09:10:12 -101.261263 0.6664 BFGS: 54 09:10:12 -101.323797 0.6599 BFGS: 55 09:10:12 -101.387137 0.6536 BFGS: 56 09:10:12 -101.451215 0.6474 BFGS: 57 09:10:12 -101.515972 0.6414 BFGS: 58 09:10:12 -101.581350 0.6353 BFGS: 59 09:10:12 -101.647307 0.6294 BFGS: 60 09:10:12 -101.713799 0.6235 BFGS: 61 09:10:12 -101.780790 0.6175 BFGS: 62 09:10:12 -101.848249 0.6117 BFGS: 63 09:10:12 -101.916144 0.6058 BFGS: 64 09:10:12 -101.984452 0.5999 BFGS: 65 09:10:12 -102.053147 0.5940 BFGS: 66 09:10:12 -102.122211 0.5880 BFGS: 67 09:10:12 -102.191623 0.5821 BFGS: 68 09:10:12 -102.261364 0.5761 BFGS: 69 09:10:12 -102.331415 0.5701 BFGS: 70 09:10:12 -102.401762 0.5641 BFGS: 71 09:10:12 -102.472388 0.5580 BFGS: 72 09:10:13 -102.543281 0.5518 BFGS: 73 09:10:13 -102.614425 0.5457 BFGS: 74 09:10:13 -102.685808 0.5395 BFGS: 75 09:10:13 -102.757414 0.5332 BFGS: 76 09:10:13 -102.829230 0.5269 BFGS: 77 09:10:13 -102.901243 0.5205 BFGS: 78 09:10:13 -102.973439 0.5141 BFGS: 79 09:10:13 -103.045802 0.5077 BFGS: 80 09:10:13 -103.118319 0.5117 BFGS: 81 09:10:13 -103.190976 0.5175 BFGS: 82 09:10:13 -103.263760 0.5230 BFGS: 83 09:10:13 -103.336657 0.5284 BFGS: 84 09:10:13 -103.409649 0.5336 BFGS: 85 09:10:13 -103.482725 0.5386 BFGS: 86 09:10:13 -103.555868 0.5433 BFGS: 87 09:10:13 -103.629065 0.5479 BFGS: 88 09:10:13 -103.702299 0.5523 BFGS: 89 09:10:13 -103.775554 0.5565 BFGS: 90 09:10:13 -103.848816 0.5604 BFGS: 91 09:10:13 -103.922067 0.5642 BFGS: 92 09:10:13 -103.995293 0.5677 BFGS: 93 09:10:13 -104.068476 0.5711 BFGS: 94 09:10:14 -104.141600 0.5742 BFGS: 95 09:10:14 -104.214649 0.5772 BFGS: 96 09:10:14 -104.287601 0.5799 BFGS: 97 09:10:14 -104.360444 0.5824 BFGS: 98 09:10:14 -104.433157 0.5847 BFGS: 99 09:10:14 -104.505720 0.5867 BFGS: 100 09:10:14 -104.578118 0.5886 BFGS: 101 09:10:14 -104.650330 0.5902 BFGS: 102 09:10:14 -104.722339 0.5916 BFGS: 103 09:10:14 -104.794124 0.5928 BFGS: 104 09:10:14 -104.865665 0.5937 BFGS: 105 09:10:14 -104.936942 0.5944 BFGS: 106 09:10:14 -105.007938 0.5948 BFGS: 107 09:10:14 -105.078634 0.5950 BFGS: 108 09:10:14 -105.149005 0.5950 BFGS: 109 09:10:14 -105.219035 0.5947 BFGS: 110 09:10:14 -105.288700 0.5941 BFGS: 111 09:10:14 -105.357979 0.5932 BFGS: 112 09:10:14 -105.426850 0.5921 BFGS: 113 09:10:14 -105.495291 0.5907 BFGS: 114 09:10:14 -105.563279 0.5891 BFGS: 115 09:10:14 -105.630791 0.5871 BFGS: 116 09:10:14 -105.697802 0.5848 BFGS: 117 09:10:14 -105.764288 0.5822 BFGS: 118 09:10:14 -105.830226 0.5793 BFGS: 119 09:10:15 -105.895588 0.5761 BFGS: 120 09:10:15 -105.960349 0.5725 BFGS: 121 09:10:15 -106.024483 0.5686 BFGS: 122 09:10:15 -106.087961 0.5643 BFGS: 123 09:10:15 -106.150754 0.5596 BFGS: 124 09:10:15 -106.212829 0.5546 BFGS: 125 09:10:15 -106.274158 0.5491 BFGS: 126 09:10:15 -106.334706 0.5432 BFGS: 127 09:10:15 -106.394441 0.5369 BFGS: 128 09:10:15 -106.453325 0.5302 BFGS: 129 09:10:15 -106.511322 0.5230 BFGS: 130 09:10:15 -106.568390 0.5152 BFGS: 131 09:10:15 -106.624489 0.5070 BFGS: 132 09:10:15 -106.679572 0.4982 BFGS: 133 09:10:15 -106.733595 0.4889 BFGS: 134 09:10:15 -106.786506 0.4789 BFGS: 135 09:10:15 -106.838252 0.4684 BFGS: 136 09:10:15 -106.888776 0.4572 BFGS: 137 09:10:15 -106.938017 0.4452 BFGS: 138 09:10:15 -106.985911 0.4326 BFGS: 139 09:10:15 -107.032385 0.4192 BFGS: 140 09:10:15 -107.077365 0.4049 BFGS: 141 09:10:15 -107.120767 0.3898 BFGS: 142 09:10:15 -107.162502 0.3737 BFGS: 143 09:10:15 -107.202472 0.3566 BFGS: 144 09:10:16 -107.240570 0.3384 BFGS: 145 09:10:16 -107.276675 0.3190 BFGS: 146 09:10:16 -107.310657 0.2983 BFGS: 147 09:10:16 -107.342368 0.2762 BFGS: 148 09:10:16 -107.371312 0.2528 BFGS: 149 09:10:16 -107.397329 0.2280 BFGS: 150 09:10:16 -107.420276 0.2018 BFGS: 151 09:10:16 -107.439999 0.1739 BFGS: 152 09:10:16 -107.456335 0.1758 BFGS: 153 09:10:16 -107.469115 0.1882 BFGS: 154 09:10:16 -107.478192 0.2003 BFGS: 155 09:10:16 -107.483655 0.2115 BFGS: 156 09:10:16 -107.486320 0.2113 BFGS: 157 09:10:16 -107.495370 0.2022 BFGS: 158 09:10:16 -107.501607 0.1918 BFGS: 159 09:10:16 -107.506835 0.1809 BFGS: 160 09:10:16 -107.511377 0.1696 BFGS: 161 09:10:16 -107.515354 0.1582 BFGS: 162 09:10:16 -107.518886 0.1467 BFGS: 163 09:10:16 -107.522130 0.1352 BFGS: 164 09:10:16 -107.525291 0.1237 BFGS: 165 09:10:16 -107.528600 0.1220 BFGS: 166 09:10:16 -107.532293 0.1242 BFGS: 167 09:10:16 -107.536579 0.1254 BFGS: 168 09:10:16 -107.541633 0.1254 BFGS: 169 09:10:16 -107.547605 0.1240 BFGS: 170 09:10:16 -107.554618 0.1211 BFGS: 171 09:10:16 -107.562790 0.1161 BFGS: 172 09:10:17 -107.572221 0.1086 BFGS: 173 09:10:17 -107.580552 0.1055 BFGS: 174 09:10:17 -107.587514 0.1044 BFGS: 175 09:10:17 -107.593448 0.1006 BFGS: 176 09:10:17 -107.598530 0.0945 BFGS: 177 09:10:17 -107.602853 0.0862 BFGS: 178 09:10:17 -107.606474 0.0758 BFGS: 179 09:10:17 -107.609439 0.0631 BFGS: 180 09:10:17 -107.611811 0.0529 BFGS: 181 09:10:17 -107.613713 0.0520 BFGS: 182 09:10:17 -107.615445 0.0466 BFGS: 183 09:10:17 -107.617070 0.0452 BFGS: 184 09:10:17 -107.619763 0.0453 BFGS: 185 09:10:17 -107.621534 0.0393 BFGS: 186 09:10:17 -107.622606 0.0346 BFGS: 187 09:10:17 -107.623341 0.0390 BFGS: 188 09:10:17 -107.624224 0.0403 BFGS: 189 09:10:17 -107.625361 0.0388 BFGS: 190 09:10:17 -107.626925 0.0350 BFGS: 191 09:10:17 -107.628947 0.0384 BFGS: 192 09:10:17 -107.631791 0.0521 BFGS: 193 09:10:17 -107.635221 0.0663 BFGS: 194 09:10:17 -107.638066 0.0740 BFGS: 195 09:10:17 -107.640453 0.0728 BFGS: 196 09:10:17 -107.643086 0.0609 BFGS: 197 09:10:17 -107.645829 0.0397 BFGS: 198 09:10:17 -107.647643 0.0220 BFGS: 199 09:10:18 -107.648371 0.0190 BFGS: 200 09:10:18 -107.648466 0.0208 BFGS: 201 09:10:18 -107.648509 0.0212 BFGS: 202 09:10:18 -107.648550 0.0207 BFGS: 203 09:10:18 -107.648607 0.0191 BFGS: 204 09:10:18 -107.648654 0.0173 BFGS: 205 09:10:18 -107.648700 0.0158 BFGS: 206 09:10:18 -107.648759 0.0162 BFGS: 207 09:10:18 -107.648847 0.0156 BFGS: 208 09:10:18 -107.648957 0.0137 BFGS: 209 09:10:18 -107.649074 0.0137 BFGS: 210 09:10:18 -107.649204 0.0158 BFGS: 211 09:10:18 -107.649362 0.0140 BFGS: 212 09:10:18 -107.649535 0.0080 BFGS: 213 09:10:18 -107.649652 0.0076 BFGS: 214 09:10:18 -107.649703 0.0066 BFGS: 215 09:10:18 -107.649729 0.0052 BFGS: 216 09:10:18 -107.649756 0.0042 BFGS: 217 09:10:18 -107.649779 0.0023 BFGS: 218 09:10:18 -107.649789 0.0013 BFGS: 219 09:10:18 -107.649790 0.0012 BFGS: 220 09:10:18 -107.649791 0.0010 BFGS: 221 09:10:18 -107.649791 0.0007 BFGS: 222 09:10:18 -107.649792 0.0003 BFGS: 223 09:10:18 -107.649792 0.0001 BFGS: 224 09:10:18 -107.649792 0.0000 BFGS: 225 09:10:19 -107.649792 0.0000 BFGS: 226 09:10:19 -107.649792 0.0000 BFGS: 227 09:10:19 -107.649792 0.0000 BFGS: 228 09:10:19 -107.649792 0.0000 BFGS: 229 09:10:19 -107.649792 0.0000 Minimization converged after 229 steps. Maximum force component: 7.822634432580466e-09 eV/Angstrom Maximum stress component: 3.7868444352973245e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 8.70227565e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 7.64441678e-34] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [0.00000000e+00 3.26621659e-02 2.50000000e-01] [5.15748146e-37 9.67337834e-01 7.50000000e-01] [5.00000000e-01 5.32662166e-01 2.50000000e-01] [5.00000000e-01 4.67337834e-01 7.50000000e-01] [0.00000000e+00 7.16252562e-01 5.40848310e-01] [0.00000000e+00 2.83747438e-01 4.08483100e-02] [5.75257548e-37 7.16252562e-01 9.59151690e-01] [4.11423023e-38 2.83747438e-01 4.59151690e-01] [5.00000000e-01 2.16252562e-01 5.40848310e-01] [5.00000000e-01 7.83747438e-01 4.08483100e-02] [5.00000000e-01 2.16252562e-01 9.59151690e-01] [5.00000000e-01 7.83747438e-01 4.59151690e-01] [2.84511266e-01 2.21759561e-01 2.50000000e-01] [7.15488734e-01 7.78240439e-01 7.50000000e-01] [7.15488734e-01 2.21759561e-01 2.50000000e-01] [2.84511266e-01 7.78240439e-01 7.50000000e-01] [7.84511266e-01 7.21759561e-01 2.50000000e-01] [2.15488734e-01 2.78240439e-01 7.50000000e-01] [2.15488734e-01 7.21759561e-01 2.50000000e-01] [7.84511266e-01 2.78240439e-01 7.50000000e-01] [1.80732330e-01 1.06222854e-01 9.65574789e-01] [8.19267670e-01 8.93777146e-01 4.65574789e-01] [8.19267670e-01 1.06222854e-01 5.34425211e-01] [1.80732330e-01 8.93777146e-01 3.44252108e-02] [6.80732330e-01 6.06222854e-01 9.65574789e-01] [3.19267670e-01 3.93777146e-01 4.65574789e-01] [3.19267670e-01 6.06222854e-01 5.34425211e-01] [6.80732330e-01 3.93777146e-01 3.44252108e-02] [8.19267670e-01 8.93777146e-01 3.44252108e-02] [1.80732330e-01 1.06222854e-01 5.34425211e-01] [1.80732330e-01 8.93777146e-01 4.65574789e-01] [8.19267670e-01 1.06222854e-01 9.65574789e-01] [3.19267670e-01 3.93777146e-01 3.44252108e-02] [6.80732330e-01 6.06222854e-01 5.34425211e-01] [6.80732330e-01 3.93777146e-01 4.65574789e-01] [3.19267670e-01 6.06222854e-01 9.65574789e-01]] cellpar = Cell([[7.335842855229905, 2.0550095286497982e-36, 0.0], [6.873215414617874e-37, 12.657486268661106, 0.0], [0.0, 0.0, 7.394424024371849]]) 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] [-2.35095235e-30 2.34023346e-30 3.64573252e-31] [ 1.80842489e-30 -2.49624902e-30 -1.09371976e-30] [-1.08505493e-30 -5.30452917e-30 -3.64573252e-31] [ 2.17010986e-30 -1.24812451e-30 -1.09371976e-30] [ 7.23369954e-31 2.49624902e-30 -3.64573252e-31] [ 3.61684977e-31 7.80077818e-31 -3.64573252e-31] [ 2.03325410e-67 3.74437353e-30 3.64573252e-31] [-2.07968862e-30 -6.63066146e-31 3.64573252e-31] [-4.24781433e-46 -7.82263443e-09 0.00000000e+00] [ 2.26053111e-32 7.82263443e-09 9.11433130e-32] [-4.24781433e-46 -7.82263443e-09 0.00000000e+00] [ 4.24781433e-46 7.82263443e-09 0.00000000e+00] [-1.29050826e-46 -2.37655734e-09 9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 -9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 -9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 9.06298439e-10] [-1.29050826e-46 -2.37655734e-09 -9.06298439e-10] [ 1.29050826e-46 2.37655734e-09 -9.06298439e-10] [ 1.00043789e-09 -5.34596821e-09 0.00000000e+00] [-1.00043789e-09 5.34596821e-09 -2.27858282e-31] [-1.00043789e-09 -5.34596821e-09 7.29146504e-31] [ 1.00043789e-09 5.34596821e-09 -5.92431534e-31] [ 1.00043789e-09 -5.34596821e-09 7.29146504e-31] [-1.00043789e-09 5.34596821e-09 -4.10144908e-31] [-1.00043789e-09 -5.34596821e-09 7.29146504e-31] [ 1.00043789e-09 5.34596821e-09 -6.38003191e-31] [ 1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 2.28091191e-09] [-1.88894386e-09 -6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 6.76803920e-09 -2.28091191e-09] [ 1.88894386e-09 -6.76803920e-09 2.28091191e-09] [-1.88894386e-09 6.76803920e-09 2.28091191e-09]] stress = [-5.18256455e-11 3.78684444e-10 5.30989052e-11 0.00000000e+00 0.00000000e+00 2.65492936e-34] energy per atom = -2.242704005403285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0