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 15:49:57 164.294240 42.562364 BFGS: 1 15:49:57 152.028598 37.737310 BFGS: 2 15:49:57 142.628207 34.505905 BFGS: 3 15:49:57 135.426313 31.892387 BFGS: 4 15:49:57 129.404772 30.016128 BFGS: 5 15:49:57 124.257455 28.354478 BFGS: 6 15:49:57 119.650966 26.985471 BFGS: 7 15:49:57 115.471882 25.792061 BFGS: 8 15:49:57 111.610161 24.731317 BFGS: 9 15:49:57 108.007855 23.738396 BFGS: 10 15:49:57 104.617918 22.803338 BFGS: 11 15:49:57 101.407536 21.921710 BFGS: 12 15:49:57 98.370268 21.118060 BFGS: 13 15:49:57 95.479700 20.382437 BFGS: 14 15:49:57 92.710786 19.689007 BFGS: 15 15:49:57 90.069876 19.029385 BFGS: 16 15:49:57 87.543711 18.400271 BFGS: 17 15:49:57 85.120557 17.798636 BFGS: 18 15:49:57 82.790458 17.233621 BFGS: 19 15:49:57 80.548531 16.695955 BFGS: 20 15:49:57 78.388520 16.179310 BFGS: 21 15:49:57 76.303781 15.682530 BFGS: 22 15:49:57 74.288956 15.208521 BFGS: 23 15:49:57 72.339509 14.760960 BFGS: 24 15:49:57 70.451518 14.329856 BFGS: 25 15:49:57 68.621559 13.914044 BFGS: 26 15:49:57 66.846614 13.512505 BFGS: 27 15:49:57 65.124000 13.124336 BFGS: 28 15:49:57 63.451318 12.748738 BFGS: 29 15:49:57 61.826404 12.384994 BFGS: 30 15:49:57 60.247300 12.032459 BFGS: 31 15:49:57 58.712218 11.690550 BFGS: 32 15:49:57 57.219367 11.366181 BFGS: 33 15:49:57 55.767100 11.060729 BFGS: 34 15:49:57 54.354548 10.778928 BFGS: 35 15:49:57 52.978102 10.508967 BFGS: 36 15:49:57 51.635728 10.246438 BFGS: 37 15:49:57 50.325941 9.991143 BFGS: 38 15:49:57 49.047445 9.742801 BFGS: 39 15:49:57 47.799090 9.501110 BFGS: 40 15:49:57 46.579842 9.265769 BFGS: 41 15:49:57 45.388762 9.036493 BFGS: 42 15:49:57 44.224991 8.813010 BFGS: 43 15:49:57 43.087742 8.595071 BFGS: 44 15:49:57 41.976053 8.382441 BFGS: 45 15:49:57 40.889379 8.174888 BFGS: 46 15:49:57 39.827213 7.972260 BFGS: 47 15:49:57 38.788964 7.774417 BFGS: 48 15:49:57 37.774076 7.581212 BFGS: 49 15:49:57 36.782023 7.392501 BFGS: 50 15:49:57 35.812309 7.208141 BFGS: 51 15:49:57 34.864459 7.027993 BFGS: 52 15:49:57 33.937809 6.852007 BFGS: 53 15:49:57 33.035600 6.680857 BFGS: 54 15:49:57 32.157055 6.514347 BFGS: 55 15:49:57 31.301441 6.352295 BFGS: 56 15:49:57 30.468068 6.194527 BFGS: 57 15:49:57 29.656281 6.040879 BFGS: 58 15:49:57 28.865458 5.891196 BFGS: 59 15:49:57 28.095010 5.745330 BFGS: 60 15:49:57 27.344373 5.603145 BFGS: 61 15:49:57 26.613011 5.464507 BFGS: 62 15:49:57 25.900411 5.329294 BFGS: 63 15:49:57 25.206083 5.197387 BFGS: 64 15:49:57 24.529556 5.068674 BFGS: 65 15:49:57 23.870379 4.943048 BFGS: 66 15:49:57 23.228118 4.820408 BFGS: 67 15:49:57 22.602357 4.700657 BFGS: 68 15:49:57 21.992695 4.583703 BFGS: 69 15:49:57 21.398746 4.469457 BFGS: 70 15:49:57 20.820136 4.357835 BFGS: 71 15:49:57 20.256506 4.248758 BFGS: 72 15:49:57 19.707509 4.142146 BFGS: 73 15:49:57 19.172808 4.037927 BFGS: 74 15:49:57 18.652080 3.936030 BFGS: 75 15:49:57 18.145009 3.836386 BFGS: 76 15:49:57 17.651291 3.738930 BFGS: 77 15:49:57 17.170631 3.643599 BFGS: 78 15:49:57 16.702744 3.550332 BFGS: 79 15:49:57 16.247351 3.459072 BFGS: 80 15:49:57 15.804183 3.369762 BFGS: 81 15:49:57 15.372979 3.282348 BFGS: 82 15:49:57 14.953484 3.196778 BFGS: 83 15:49:57 14.545452 3.113001 BFGS: 84 15:49:57 14.148643 3.030970 BFGS: 85 15:49:57 13.762823 2.950637 BFGS: 86 15:49:57 13.387763 2.872763 BFGS: 87 15:49:57 13.022771 2.805695 BFGS: 88 15:49:57 12.666790 2.740049 BFGS: 89 15:49:57 12.319660 2.675761 BFGS: 90 15:49:57 11.981225 2.612775 BFGS: 91 15:49:57 11.651334 2.551039 BFGS: 92 15:49:57 11.329843 2.490507 BFGS: 93 15:49:57 11.016611 2.431136 BFGS: 94 15:49:57 10.711499 2.372886 BFGS: 95 15:49:57 10.414169 2.315720 BFGS: 96 15:49:57 10.124768 2.259586 BFGS: 97 15:49:57 9.843134 2.204460 BFGS: 98 15:49:57 9.569102 2.150321 BFGS: 99 15:49:57 9.302517 2.097148 BFGS: 100 15:49:57 9.043226 2.044919 BFGS: 101 15:49:57 8.790589 1.997933 BFGS: 102 15:49:57 8.543346 1.953035 BFGS: 103 15:49:57 8.301311 1.909163 BFGS: 104 15:49:57 8.064361 1.866263 BFGS: 105 15:49:57 7.832385 1.824288 BFGS: 106 15:49:57 7.605279 1.783194 BFGS: 107 15:49:57 7.382942 1.742942 BFGS: 108 15:49:57 7.165284 1.703498 BFGS: 109 15:49:57 6.952214 1.664828 BFGS: 110 15:49:57 6.743648 1.626901 BFGS: 111 15:49:57 6.539505 1.589691 BFGS: 112 15:49:57 6.339708 1.553172 BFGS: 113 15:49:57 6.144181 1.517321 BFGS: 114 15:49:57 5.952853 1.482113 BFGS: 115 15:49:57 5.765653 1.447530 BFGS: 116 15:49:57 5.582513 1.413551 BFGS: 117 15:49:57 5.403368 1.380159 BFGS: 118 15:49:57 5.228155 1.347335 BFGS: 119 15:49:57 5.056810 1.315064 BFGS: 120 15:49:57 4.889273 1.283331 BFGS: 121 15:49:57 4.725487 1.252119 BFGS: 122 15:49:57 4.565393 1.221417 BFGS: 123 15:49:57 4.408935 1.191886 BFGS: 124 15:49:57 4.256059 1.167349 BFGS: 125 15:49:57 4.106711 1.143178 BFGS: 126 15:49:57 3.960840 1.119363 BFGS: 127 15:49:57 3.818395 1.095896 BFGS: 128 15:49:57 3.679325 1.072769 BFGS: 129 15:49:57 3.543582 1.049973 BFGS: 130 15:49:57 3.411119 1.027500 BFGS: 131 15:49:57 3.281888 1.005344 BFGS: 132 15:49:57 3.155844 0.983496 BFGS: 133 15:49:57 3.032942 0.961951 BFGS: 134 15:49:57 2.913138 0.940700 BFGS: 135 15:49:57 2.796390 0.919738 BFGS: 136 15:49:57 2.682654 0.899058 BFGS: 137 15:49:57 2.571889 0.878654 BFGS: 138 15:49:57 2.464056 0.858521 BFGS: 139 15:49:57 2.359113 0.838652 BFGS: 140 15:49:57 2.257021 0.819042 BFGS: 141 15:49:57 2.157743 0.799685 BFGS: 142 15:49:57 2.061240 0.780577 BFGS: 143 15:49:57 1.967475 0.761712 BFGS: 144 15:49:57 1.876412 0.743086 BFGS: 145 15:49:58 1.788014 0.724694 BFGS: 146 15:49:58 1.702246 0.706530 BFGS: 147 15:49:58 1.619073 0.688591 BFGS: 148 15:49:58 1.538462 0.670873 BFGS: 149 15:49:58 1.460378 0.653371 BFGS: 150 15:49:58 1.384789 0.636081 BFGS: 151 15:49:58 1.311660 0.619000 BFGS: 152 15:49:58 1.240961 0.602122 BFGS: 153 15:49:58 1.172660 0.585446 BFGS: 154 15:49:58 1.106724 0.568967 BFGS: 155 15:49:58 1.043124 0.552681 BFGS: 156 15:49:58 0.981828 0.536586 BFGS: 157 15:49:58 0.922808 0.520678 BFGS: 158 15:49:58 0.866031 0.504954 BFGS: 159 15:49:58 0.811471 0.489411 BFGS: 160 15:49:58 0.759097 0.474045 BFGS: 161 15:49:58 0.708880 0.458855 BFGS: 162 15:49:58 0.660793 0.443836 BFGS: 163 15:49:58 0.614808 0.428987 BFGS: 164 15:49:58 0.570896 0.414305 BFGS: 165 15:49:58 0.529029 0.399787 BFGS: 166 15:49:58 0.489181 0.385430 BFGS: 167 15:49:58 0.451325 0.371234 BFGS: 168 15:49:58 0.415431 0.357194 BFGS: 169 15:49:58 0.381465 0.343309 BFGS: 170 15:49:58 0.349407 0.329575 BFGS: 171 15:49:58 0.319229 0.315990 BFGS: 172 15:49:58 0.290902 0.302553 BFGS: 173 15:49:58 0.264362 0.289260 BFGS: 174 15:49:58 0.239365 0.276104 BFGS: 175 15:49:58 0.215847 0.263077 BFGS: 176 15:49:58 0.193785 0.250176 BFGS: 177 15:49:58 0.173155 0.237400 BFGS: 178 15:49:58 0.153932 0.224747 BFGS: 179 15:49:58 0.136093 0.212215 BFGS: 180 15:49:58 0.119614 0.199803 BFGS: 181 15:49:58 0.104471 0.187509 BFGS: 182 15:49:58 0.090638 0.175332 BFGS: 183 15:49:58 0.078090 0.163269 BFGS: 184 15:49:58 0.066801 0.151320 BFGS: 185 15:49:58 0.056746 0.139483 BFGS: 186 15:49:58 0.047862 0.127757 BFGS: 187 15:49:58 0.039854 0.116139 BFGS: 188 15:49:58 0.032644 0.104629 BFGS: 189 15:49:58 0.026217 0.093225 BFGS: 190 15:49:58 0.020559 0.081927 BFGS: 191 15:49:58 0.015656 0.070732 BFGS: 192 15:49:58 0.011492 0.059639 BFGS: 193 15:49:58 0.008052 0.048648 BFGS: 194 15:49:58 0.005320 0.037757 BFGS: 195 15:49:58 0.003276 0.035435 BFGS: 196 15:49:58 0.001891 0.034143 BFGS: 197 15:49:58 0.000915 0.023752 BFGS: 198 15:49:58 0.000291 0.013397 BFGS: 199 15:49:58 0.000015 0.003076 BFGS: 200 15:49:58 0.000000 0.000019 BFGS: 201 15:49:58 -0.000000 0.000000 BFGS: 202 15:49:58 -0.000000 0.000000 Minimization converged after 202 steps. Maximum force component: 9.951625797532272e-14 eV/Angstrom Maximum stress component: 1.3376637105229083e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.72560461e-33 8.63172413e-01 9.98380080e-01] [0.00000000e+00 6.36827587e-01 4.98380080e-01] [5.38046589e-33 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([[6.390119029694295, -8.905390170303091e-32, 0.0], [-3.252347204976322e-31, 23.133687313511672, 0.0], [0.0, 0.0, 10.223329048740121]]) forces = [[ 0.0000000e+00 0.0000000e+00 9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 -9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 -9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 -9.9516258e-14] [ 0.0000000e+00 0.0000000e+00 -9.9516258e-14]] stress = [-5.29452074e-16 -2.09295906e-79 -1.33766371e-15 0.00000000e+00 0.00000000e+00 -7.44352576e-48] energy per atom = -3.3306690738754696e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0