element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 15:18:02 164.294240 42.5624 BFGS: 1 15:18:03 152.028598 37.7373 BFGS: 2 15:18:03 142.628207 34.5059 BFGS: 3 15:18:03 135.426313 31.8924 BFGS: 4 15:18:03 129.404772 30.0161 BFGS: 5 15:18:03 124.257455 28.3545 BFGS: 6 15:18:03 119.650966 26.9855 BFGS: 7 15:18:04 115.471882 25.7921 BFGS: 8 15:18:04 111.610161 24.7313 BFGS: 9 15:18:04 108.007855 23.7384 BFGS: 10 15:18:04 104.617918 22.8033 BFGS: 11 15:18:04 101.407536 21.9217 BFGS: 12 15:18:04 98.370268 21.1181 BFGS: 13 15:18:05 95.479700 20.3824 BFGS: 14 15:18:05 92.710786 19.6890 BFGS: 15 15:18:05 90.069876 19.0294 BFGS: 16 15:18:05 87.543711 18.4003 BFGS: 17 15:18:05 85.120557 17.7986 BFGS: 18 15:18:05 82.790458 17.2336 BFGS: 19 15:18:06 80.548531 16.6960 BFGS: 20 15:18:06 78.388520 16.1793 BFGS: 21 15:18:06 76.303781 15.6825 BFGS: 22 15:18:06 74.288956 15.2085 BFGS: 23 15:18:06 72.339509 14.7610 BFGS: 24 15:18:06 70.451518 14.3299 BFGS: 25 15:18:07 68.621559 13.9140 BFGS: 26 15:18:07 66.846614 13.5125 BFGS: 27 15:18:07 65.124000 13.1243 BFGS: 28 15:18:07 63.451318 12.7487 BFGS: 29 15:18:07 61.826404 12.3850 BFGS: 30 15:18:07 60.247300 12.0325 BFGS: 31 15:18:08 58.712218 11.6905 BFGS: 32 15:18:08 57.219367 11.3662 BFGS: 33 15:18:08 55.767100 11.0607 BFGS: 34 15:18:08 54.354548 10.7789 BFGS: 35 15:18:08 52.978102 10.5090 BFGS: 36 15:18:08 51.635728 10.2464 BFGS: 37 15:18:08 50.325941 9.9911 BFGS: 38 15:18:09 49.047445 9.7428 BFGS: 39 15:18:09 47.799090 9.5011 BFGS: 40 15:18:09 46.579842 9.2658 BFGS: 41 15:18:09 45.388762 9.0365 BFGS: 42 15:18:09 44.224991 8.8130 BFGS: 43 15:18:09 43.087742 8.5951 BFGS: 44 15:18:10 41.976053 8.3824 BFGS: 45 15:18:10 40.889379 8.1749 BFGS: 46 15:18:10 39.827213 7.9723 BFGS: 47 15:18:10 38.788964 7.7744 BFGS: 48 15:18:10 37.774076 7.5812 BFGS: 49 15:18:10 36.782023 7.3925 BFGS: 50 15:18:10 35.812309 7.2081 BFGS: 51 15:18:11 34.864459 7.0280 BFGS: 52 15:18:11 33.937809 6.8520 BFGS: 53 15:18:11 33.035600 6.6809 BFGS: 54 15:18:11 32.157055 6.5143 BFGS: 55 15:18:11 31.301441 6.3523 BFGS: 56 15:18:11 30.468068 6.1945 BFGS: 57 15:18:12 29.656281 6.0409 BFGS: 58 15:18:12 28.865458 5.8912 BFGS: 59 15:18:12 28.095010 5.7453 BFGS: 60 15:18:12 27.344373 5.6031 BFGS: 61 15:18:12 26.613011 5.4645 BFGS: 62 15:18:12 25.900411 5.3293 BFGS: 63 15:18:13 25.206083 5.1974 BFGS: 64 15:18:13 24.529556 5.0687 BFGS: 65 15:18:13 23.870379 4.9430 BFGS: 66 15:18:13 23.228118 4.8204 BFGS: 67 15:18:13 22.602357 4.7007 BFGS: 68 15:18:13 21.992695 4.5837 BFGS: 69 15:18:14 21.398746 4.4695 BFGS: 70 15:18:14 20.820136 4.3578 BFGS: 71 15:18:14 20.256506 4.2488 BFGS: 72 15:18:14 19.707509 4.1421 BFGS: 73 15:18:14 19.172808 4.0379 BFGS: 74 15:18:14 18.652080 3.9360 BFGS: 75 15:18:15 18.145009 3.8364 BFGS: 76 15:18:15 17.651291 3.7389 BFGS: 77 15:18:15 17.170631 3.6436 BFGS: 78 15:18:15 16.702744 3.5503 BFGS: 79 15:18:15 16.247351 3.4591 BFGS: 80 15:18:15 15.804183 3.3698 BFGS: 81 15:18:15 15.372979 3.2823 BFGS: 82 15:18:15 14.953484 3.1968 BFGS: 83 15:18:16 14.545452 3.1130 BFGS: 84 15:18:16 14.148643 3.0310 BFGS: 85 15:18:16 13.762823 2.9506 BFGS: 86 15:18:16 13.387763 2.8728 BFGS: 87 15:18:16 13.022771 2.8057 BFGS: 88 15:18:16 12.666790 2.7400 BFGS: 89 15:18:16 12.319660 2.6758 BFGS: 90 15:18:16 11.981225 2.6128 BFGS: 91 15:18:16 11.651334 2.5510 BFGS: 92 15:18:17 11.329843 2.4905 BFGS: 93 15:18:17 11.016611 2.4311 BFGS: 94 15:18:17 10.711499 2.3729 BFGS: 95 15:18:17 10.414169 2.3157 BFGS: 96 15:18:17 10.124768 2.2596 BFGS: 97 15:18:17 9.843134 2.2045 BFGS: 98 15:18:17 9.569102 2.1503 BFGS: 99 15:18:17 9.302517 2.0971 BFGS: 100 15:18:17 9.043226 2.0449 BFGS: 101 15:18:17 8.790589 1.9979 BFGS: 102 15:18:18 8.543346 1.9530 BFGS: 103 15:18:18 8.301311 1.9092 BFGS: 104 15:18:18 8.064361 1.8663 BFGS: 105 15:18:18 7.832385 1.8243 BFGS: 106 15:18:18 7.605279 1.7832 BFGS: 107 15:18:18 7.382942 1.7429 BFGS: 108 15:18:18 7.165284 1.7035 BFGS: 109 15:18:18 6.952214 1.6648 BFGS: 110 15:18:18 6.743648 1.6269 BFGS: 111 15:18:18 6.539505 1.5897 BFGS: 112 15:18:18 6.339708 1.5532 BFGS: 113 15:18:18 6.144181 1.5173 BFGS: 114 15:18:19 5.952853 1.4821 BFGS: 115 15:18:19 5.765653 1.4475 BFGS: 116 15:18:19 5.582513 1.4136 BFGS: 117 15:18:19 5.403368 1.3802 BFGS: 118 15:18:19 5.228155 1.3473 BFGS: 119 15:18:19 5.056810 1.3151 BFGS: 120 15:18:19 4.889273 1.2833 BFGS: 121 15:18:19 4.725487 1.2521 BFGS: 122 15:18:19 4.565393 1.2214 BFGS: 123 15:18:19 4.408935 1.1919 BFGS: 124 15:18:19 4.256059 1.1673 BFGS: 125 15:18:19 4.106711 1.1432 BFGS: 126 15:18:19 3.960840 1.1194 BFGS: 127 15:18:19 3.818395 1.0959 BFGS: 128 15:18:19 3.679325 1.0728 BFGS: 129 15:18:19 3.543582 1.0500 BFGS: 130 15:18:19 3.411119 1.0275 BFGS: 131 15:18:19 3.281888 1.0053 BFGS: 132 15:18:19 3.155844 0.9835 BFGS: 133 15:18:20 3.032942 0.9620 BFGS: 134 15:18:20 2.913138 0.9407 BFGS: 135 15:18:20 2.796390 0.9197 BFGS: 136 15:18:20 2.682654 0.8991 BFGS: 137 15:18:20 2.571889 0.8787 BFGS: 138 15:18:20 2.464056 0.8585 BFGS: 139 15:18:20 2.359113 0.8387 BFGS: 140 15:18:20 2.257021 0.8190 BFGS: 141 15:18:20 2.157743 0.7997 BFGS: 142 15:18:20 2.061240 0.7806 BFGS: 143 15:18:20 1.967475 0.7617 BFGS: 144 15:18:20 1.876412 0.7431 BFGS: 145 15:18:20 1.788014 0.7247 BFGS: 146 15:18:20 1.702246 0.7065 BFGS: 147 15:18:20 1.619073 0.6886 BFGS: 148 15:18:20 1.538462 0.6709 BFGS: 149 15:18:20 1.460378 0.6534 BFGS: 150 15:18:20 1.384789 0.6361 BFGS: 151 15:18:21 1.311660 0.6190 BFGS: 152 15:18:21 1.240961 0.6021 BFGS: 153 15:18:21 1.172660 0.5854 BFGS: 154 15:18:21 1.106724 0.5690 BFGS: 155 15:18:21 1.043124 0.5527 BFGS: 156 15:18:21 0.981828 0.5366 BFGS: 157 15:18:21 0.922808 0.5207 BFGS: 158 15:18:21 0.866031 0.5050 BFGS: 159 15:18:21 0.811471 0.4894 BFGS: 160 15:18:21 0.759097 0.4740 BFGS: 161 15:18:21 0.708880 0.4589 BFGS: 162 15:18:21 0.660793 0.4438 BFGS: 163 15:18:21 0.614808 0.4290 BFGS: 164 15:18:21 0.570896 0.4143 BFGS: 165 15:18:21 0.529029 0.3998 BFGS: 166 15:18:22 0.489181 0.3854 BFGS: 167 15:18:22 0.451325 0.3712 BFGS: 168 15:18:22 0.415431 0.3572 BFGS: 169 15:18:22 0.381465 0.3433 BFGS: 170 15:18:22 0.349407 0.3296 BFGS: 171 15:18:22 0.319229 0.3160 BFGS: 172 15:18:22 0.290902 0.3026 BFGS: 173 15:18:22 0.264362 0.2893 BFGS: 174 15:18:22 0.239365 0.2761 BFGS: 175 15:18:22 0.215847 0.2631 BFGS: 176 15:18:22 0.193785 0.2502 BFGS: 177 15:18:22 0.173155 0.2374 BFGS: 178 15:18:22 0.153932 0.2247 BFGS: 179 15:18:22 0.136093 0.2122 BFGS: 180 15:18:23 0.119614 0.1998 BFGS: 181 15:18:23 0.104471 0.1875 BFGS: 182 15:18:23 0.090638 0.1753 BFGS: 183 15:18:23 0.078090 0.1633 BFGS: 184 15:18:23 0.066801 0.1513 BFGS: 185 15:18:23 0.056746 0.1395 BFGS: 186 15:18:23 0.047862 0.1278 BFGS: 187 15:18:23 0.039854 0.1161 BFGS: 188 15:18:23 0.032644 0.1046 BFGS: 189 15:18:23 0.026217 0.0932 BFGS: 190 15:18:23 0.020559 0.0819 BFGS: 191 15:18:23 0.015656 0.0707 BFGS: 192 15:18:23 0.011492 0.0596 BFGS: 193 15:18:24 0.008052 0.0486 BFGS: 194 15:18:24 0.005320 0.0378 BFGS: 195 15:18:24 0.003276 0.0354 BFGS: 196 15:18:24 0.001891 0.0341 BFGS: 197 15:18:24 0.000915 0.0238 BFGS: 198 15:18:24 0.000291 0.0134 BFGS: 199 15:18:24 0.000015 0.0031 BFGS: 200 15:18:24 0.000000 0.0000 BFGS: 201 15:18:24 -0.000000 0.0000 BFGS: 202 15:18:24 -0.000000 0.0000 Minimization converged after 202 steps. Maximum force component: 9.945361003199355e-14 eV/Angstrom Maximum stress component: 1.3368216181649332e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.71575155e-34 8.63172413e-01 9.98380080e-01] [1.26870806e-34 6.36827587e-01 4.98380080e-01] [0.00000000e+00 3.63172413e-01 5.01619920e-01] [0.00000000e+00 1.36827587e-01 1.61991990e-03] [5.00000000e-01 3.63172413e-01 9.98380080e-01] [5.00000000e-01 1.36827587e-01 4.98380080e-01] [5.00000000e-01 8.63172413e-01 5.01619920e-01] [5.00000000e-01 6.36827587e-01 1.61991990e-03]] cellpar = Cell([[6.390119029694606, -2.5945301948044376e-31, 0.0], [-9.47385590792989e-31, 23.133687313511402, 0.0], [0.0, 0.0, 10.223329048739934]]) forces = [[-7.19677125e-95 1.75733996e-63 9.94536100e-14] [-3.59838562e-95 8.78669980e-64 9.94536100e-14] [-7.19677125e-95 1.75733996e-63 -9.94536100e-14] [-3.59838562e-95 8.78669980e-64 -9.94536100e-14] [ 7.19677125e-95 -1.75733996e-63 9.94536100e-14] [ 3.59838562e-95 -8.78669980e-64 9.94536100e-14] [ 7.19677125e-95 -1.75733996e-63 -9.94536100e-14] [ 3.59838562e-95 -8.78669980e-64 -9.94536100e-14]] stress = [-5.29118771e-16 -1.77479008e-78 -1.33682162e-15 0.00000000e+00 0.00000000e+00 -2.16688111e-47] energy per atom = -2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0