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 12:49:20 164.294240 42.562364 BFGS: 1 12:49:20 152.028598 37.737310 BFGS: 2 12:49:20 142.628207 34.505905 BFGS: 3 12:49:20 135.426313 31.892387 BFGS: 4 12:49:21 129.404772 30.016128 BFGS: 5 12:49:21 124.257455 28.354478 BFGS: 6 12:49:21 119.650966 26.985471 BFGS: 7 12:49:21 115.471882 25.792061 BFGS: 8 12:49:21 111.610161 24.731317 BFGS: 9 12:49:21 108.007855 23.738396 BFGS: 10 12:49:21 104.617918 22.803338 BFGS: 11 12:49:21 101.407536 21.921710 BFGS: 12 12:49:22 98.370268 21.118060 BFGS: 13 12:49:22 95.479700 20.382437 BFGS: 14 12:49:22 92.710786 19.689007 BFGS: 15 12:49:22 90.069876 19.029385 BFGS: 16 12:49:22 87.543711 18.400271 BFGS: 17 12:49:22 85.120557 17.798636 BFGS: 18 12:49:22 82.790458 17.233621 BFGS: 19 12:49:22 80.548531 16.695955 BFGS: 20 12:49:22 78.388520 16.179310 BFGS: 21 12:49:22 76.303781 15.682530 BFGS: 22 12:49:22 74.288956 15.208521 BFGS: 23 12:49:22 72.339509 14.760960 BFGS: 24 12:49:23 70.451518 14.329856 BFGS: 25 12:49:23 68.621559 13.914044 BFGS: 26 12:49:23 66.846614 13.512505 BFGS: 27 12:49:23 65.124000 13.124336 BFGS: 28 12:49:23 63.451318 12.748738 BFGS: 29 12:49:23 61.826404 12.384994 BFGS: 30 12:49:23 60.247300 12.032459 BFGS: 31 12:49:23 58.712218 11.690550 BFGS: 32 12:49:23 57.219367 11.366181 BFGS: 33 12:49:23 55.767100 11.060729 BFGS: 34 12:49:24 54.354548 10.778928 BFGS: 35 12:49:24 52.978102 10.508967 BFGS: 36 12:49:24 51.635728 10.246438 BFGS: 37 12:49:24 50.325941 9.991143 BFGS: 38 12:49:24 49.047445 9.742801 BFGS: 39 12:49:24 47.799090 9.501110 BFGS: 40 12:49:24 46.579842 9.265769 BFGS: 41 12:49:24 45.388762 9.036493 BFGS: 42 12:49:24 44.224991 8.813010 BFGS: 43 12:49:24 43.087742 8.595071 BFGS: 44 12:49:24 41.976053 8.382441 BFGS: 45 12:49:25 40.889379 8.174888 BFGS: 46 12:49:25 39.827213 7.972260 BFGS: 47 12:49:25 38.788964 7.774417 BFGS: 48 12:49:25 37.774076 7.581212 BFGS: 49 12:49:25 36.782023 7.392501 BFGS: 50 12:49:25 35.812309 7.208141 BFGS: 51 12:49:25 34.864459 7.027993 BFGS: 52 12:49:25 33.937809 6.852007 BFGS: 53 12:49:25 33.035600 6.680857 BFGS: 54 12:49:26 32.157055 6.514347 BFGS: 55 12:49:26 31.301441 6.352295 BFGS: 56 12:49:26 30.468068 6.194527 BFGS: 57 12:49:26 29.656281 6.040879 BFGS: 58 12:49:26 28.865458 5.891196 BFGS: 59 12:49:26 28.095010 5.745330 BFGS: 60 12:49:26 27.344373 5.603145 BFGS: 61 12:49:26 26.613011 5.464507 BFGS: 62 12:49:27 25.900411 5.329294 BFGS: 63 12:49:27 25.206083 5.197387 BFGS: 64 12:49:27 24.529556 5.068674 BFGS: 65 12:49:27 23.870379 4.943048 BFGS: 66 12:49:27 23.228118 4.820408 BFGS: 67 12:49:27 22.602357 4.700657 BFGS: 68 12:49:27 21.992695 4.583703 BFGS: 69 12:49:27 21.398746 4.469457 BFGS: 70 12:49:28 20.820136 4.357835 BFGS: 71 12:49:28 20.256506 4.248758 BFGS: 72 12:49:28 19.707509 4.142146 BFGS: 73 12:49:28 19.172808 4.037927 BFGS: 74 12:49:28 18.652080 3.936030 BFGS: 75 12:49:28 18.145009 3.836386 BFGS: 76 12:49:28 17.651291 3.738930 BFGS: 77 12:49:28 17.170631 3.643599 BFGS: 78 12:49:28 16.702744 3.550332 BFGS: 79 12:49:28 16.247351 3.459072 BFGS: 80 12:49:29 15.804183 3.369762 BFGS: 81 12:49:29 15.372979 3.282348 BFGS: 82 12:49:29 14.953484 3.196778 BFGS: 83 12:49:29 14.545452 3.113001 BFGS: 84 12:49:29 14.148643 3.030970 BFGS: 85 12:49:29 13.762823 2.950637 BFGS: 86 12:49:29 13.387763 2.872763 BFGS: 87 12:49:29 13.022771 2.805695 BFGS: 88 12:49:29 12.666790 2.740049 BFGS: 89 12:49:29 12.319660 2.675761 BFGS: 90 12:49:30 11.981225 2.612775 BFGS: 91 12:49:30 11.651334 2.551039 BFGS: 92 12:49:30 11.329843 2.490507 BFGS: 93 12:49:30 11.016611 2.431136 BFGS: 94 12:49:30 10.711499 2.372886 BFGS: 95 12:49:30 10.414169 2.315720 BFGS: 96 12:49:30 10.124768 2.259586 BFGS: 97 12:49:30 9.843134 2.204460 BFGS: 98 12:49:30 9.569102 2.150321 BFGS: 99 12:49:30 9.302517 2.097148 BFGS: 100 12:49:31 9.043226 2.044919 BFGS: 101 12:49:31 8.790589 1.997933 BFGS: 102 12:49:31 8.543346 1.953035 BFGS: 103 12:49:31 8.301311 1.909163 BFGS: 104 12:49:31 8.064361 1.866263 BFGS: 105 12:49:31 7.832385 1.824288 BFGS: 106 12:49:31 7.605279 1.783194 BFGS: 107 12:49:31 7.382942 1.742942 BFGS: 108 12:49:31 7.165284 1.703498 BFGS: 109 12:49:32 6.952214 1.664828 BFGS: 110 12:49:32 6.743648 1.626901 BFGS: 111 12:49:32 6.539505 1.589691 BFGS: 112 12:49:32 6.339708 1.553172 BFGS: 113 12:49:32 6.144181 1.517321 BFGS: 114 12:49:32 5.952853 1.482113 BFGS: 115 12:49:32 5.765653 1.447530 BFGS: 116 12:49:32 5.582513 1.413551 BFGS: 117 12:49:32 5.403368 1.380159 BFGS: 118 12:49:33 5.228155 1.347335 BFGS: 119 12:49:33 5.056810 1.315064 BFGS: 120 12:49:33 4.889273 1.283331 BFGS: 121 12:49:33 4.725487 1.252119 BFGS: 122 12:49:33 4.565393 1.221417 BFGS: 123 12:49:33 4.408935 1.191886 BFGS: 124 12:49:33 4.256059 1.167349 BFGS: 125 12:49:33 4.106711 1.143178 BFGS: 126 12:49:33 3.960840 1.119363 BFGS: 127 12:49:33 3.818395 1.095896 BFGS: 128 12:49:34 3.679325 1.072769 BFGS: 129 12:49:34 3.543582 1.049973 BFGS: 130 12:49:34 3.411119 1.027500 BFGS: 131 12:49:34 3.281888 1.005344 BFGS: 132 12:49:34 3.155844 0.983496 BFGS: 133 12:49:34 3.032942 0.961951 BFGS: 134 12:49:34 2.913138 0.940700 BFGS: 135 12:49:34 2.796390 0.919738 BFGS: 136 12:49:34 2.682654 0.899058 BFGS: 137 12:49:34 2.571889 0.878654 BFGS: 138 12:49:34 2.464056 0.858521 BFGS: 139 12:49:35 2.359113 0.838652 BFGS: 140 12:49:35 2.257021 0.819042 BFGS: 141 12:49:35 2.157743 0.799685 BFGS: 142 12:49:35 2.061240 0.780577 BFGS: 143 12:49:35 1.967475 0.761712 BFGS: 144 12:49:35 1.876412 0.743086 BFGS: 145 12:49:35 1.788014 0.724694 BFGS: 146 12:49:35 1.702246 0.706530 BFGS: 147 12:49:35 1.619073 0.688591 BFGS: 148 12:49:35 1.538462 0.670873 BFGS: 149 12:49:36 1.460378 0.653371 BFGS: 150 12:49:36 1.384789 0.636081 BFGS: 151 12:49:36 1.311660 0.619000 BFGS: 152 12:49:36 1.240961 0.602122 BFGS: 153 12:49:36 1.172660 0.585446 BFGS: 154 12:49:36 1.106724 0.568967 BFGS: 155 12:49:36 1.043124 0.552681 BFGS: 156 12:49:36 0.981828 0.536586 BFGS: 157 12:49:36 0.922808 0.520678 BFGS: 158 12:49:37 0.866031 0.504954 BFGS: 159 12:49:37 0.811471 0.489411 BFGS: 160 12:49:37 0.759097 0.474045 BFGS: 161 12:49:37 0.708880 0.458855 BFGS: 162 12:49:37 0.660793 0.443836 BFGS: 163 12:49:37 0.614808 0.428987 BFGS: 164 12:49:37 0.570896 0.414305 BFGS: 165 12:49:37 0.529029 0.399787 BFGS: 166 12:49:37 0.489181 0.385430 BFGS: 167 12:49:38 0.451325 0.371234 BFGS: 168 12:49:38 0.415431 0.357194 BFGS: 169 12:49:38 0.381465 0.343309 BFGS: 170 12:49:38 0.349407 0.329575 BFGS: 171 12:49:38 0.319229 0.315990 BFGS: 172 12:49:38 0.290902 0.302553 BFGS: 173 12:49:38 0.264362 0.289260 BFGS: 174 12:49:38 0.239365 0.276104 BFGS: 175 12:49:38 0.215847 0.263077 BFGS: 176 12:49:38 0.193785 0.250176 BFGS: 177 12:49:38 0.173155 0.237400 BFGS: 178 12:49:39 0.153932 0.224747 BFGS: 179 12:49:39 0.136093 0.212215 BFGS: 180 12:49:39 0.119614 0.199803 BFGS: 181 12:49:39 0.104471 0.187509 BFGS: 182 12:49:39 0.090638 0.175332 BFGS: 183 12:49:39 0.078090 0.163269 BFGS: 184 12:49:39 0.066801 0.151320 BFGS: 185 12:49:39 0.056746 0.139483 BFGS: 186 12:49:39 0.047862 0.127757 BFGS: 187 12:49:40 0.039854 0.116139 BFGS: 188 12:49:40 0.032644 0.104629 BFGS: 189 12:49:40 0.026217 0.093225 BFGS: 190 12:49:40 0.020559 0.081927 BFGS: 191 12:49:40 0.015656 0.070732 BFGS: 192 12:49:40 0.011492 0.059639 BFGS: 193 12:49:40 0.008052 0.048648 BFGS: 194 12:49:40 0.005320 0.037757 BFGS: 195 12:49:40 0.003276 0.035435 BFGS: 196 12:49:40 0.001891 0.034143 BFGS: 197 12:49:41 0.000915 0.023752 BFGS: 198 12:49:41 0.000291 0.013397 BFGS: 199 12:49:41 0.000015 0.003076 BFGS: 200 12:49:41 0.000000 0.000019 BFGS: 201 12:49:41 -0.000000 0.000000 BFGS: 202 12:49:41 -0.000000 0.000000 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 ===============================================