element(s): ['P'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.4783467', '2.6477103', '0.7708377'] 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. 0.2708377]] spacegroup = 166 cell = [[3.4783, 0, 0], [-1.73915, 3.0122961619834, 0], [0, 0, 9.2097]] ========================================= Step Time Energy fmax BFGS: 0 13:43:55 143.164639 43.337944 BFGS: 1 13:43:55 135.711148 40.141067 BFGS: 2 13:43:55 130.165902 38.008776 BFGS: 3 13:43:55 125.317085 36.214919 BFGS: 4 13:43:55 120.829243 34.583111 BFGS: 5 13:43:55 116.601838 33.061145 BFGS: 6 13:43:55 112.593300 31.627940 BFGS: 7 13:43:55 108.780867 30.272310 BFGS: 8 13:43:55 105.148887 28.986787 BFGS: 9 13:43:55 101.684926 27.765563 BFGS: 10 13:43:55 98.378078 26.620197 BFGS: 11 13:43:55 95.211790 25.557618 BFGS: 12 13:43:55 92.167216 24.552352 BFGS: 13 13:43:55 89.237645 23.604344 BFGS: 14 13:43:55 86.427787 22.699139 BFGS: 15 13:43:55 83.733743 21.835198 BFGS: 16 13:43:55 81.150122 21.036074 BFGS: 17 13:43:55 78.659278 20.289040 BFGS: 18 13:43:55 76.249909 19.571195 BFGS: 19 13:43:55 73.918839 18.881087 BFGS: 20 13:43:55 71.662942 18.217280 BFGS: 21 13:43:55 69.479219 17.578395 BFGS: 22 13:43:55 67.364828 16.963121 BFGS: 23 13:43:55 65.317098 16.370227 BFGS: 24 13:43:55 63.333524 15.798556 BFGS: 25 13:43:55 61.411760 15.247027 BFGS: 26 13:43:55 59.549612 14.714629 BFGS: 27 13:43:55 57.744242 14.217588 BFGS: 28 13:43:55 55.996135 13.751305 BFGS: 29 13:43:55 54.307268 13.304619 BFGS: 30 13:43:55 52.673687 12.875746 BFGS: 31 13:43:55 51.092225 12.463272 BFGS: 32 13:43:55 49.560260 12.066034 BFGS: 33 13:43:55 48.075550 11.683052 BFGS: 34 13:43:55 46.636138 11.313476 BFGS: 35 13:43:55 45.240281 10.956559 BFGS: 36 13:43:55 43.886398 10.611629 BFGS: 37 13:43:55 42.573040 10.278080 BFGS: 38 13:43:55 41.298868 9.955354 BFGS: 39 13:43:55 40.062629 9.642938 BFGS: 40 13:43:55 38.863149 9.340356 BFGS: 41 13:43:55 37.699320 9.047163 BFGS: 42 13:43:55 36.570093 8.762944 BFGS: 43 13:43:55 35.474471 8.487308 BFGS: 44 13:43:55 34.411505 8.219889 BFGS: 45 13:43:55 33.380289 7.960340 BFGS: 46 13:43:55 32.379959 7.708333 BFGS: 47 13:43:55 31.409685 7.463561 BFGS: 48 13:43:55 30.468532 7.225729 BFGS: 49 13:43:55 29.556365 6.994778 BFGS: 50 13:43:55 28.673033 6.770594 BFGS: 51 13:43:55 27.817807 6.552962 BFGS: 52 13:43:55 26.989955 6.341664 BFGS: 53 13:43:55 26.188720 6.139411 BFGS: 54 13:43:55 25.412507 5.953641 BFGS: 55 13:43:55 24.660213 5.773500 BFGS: 56 13:43:55 23.930979 5.598677 BFGS: 57 13:43:55 23.224017 5.428897 BFGS: 58 13:43:56 22.538601 5.263907 BFGS: 59 13:43:56 21.874059 5.103480 BFGS: 60 13:43:56 21.229764 4.947405 BFGS: 61 13:43:56 20.605128 4.795487 BFGS: 62 13:43:56 19.999600 4.647549 BFGS: 63 13:43:56 19.412658 4.503424 BFGS: 64 13:43:56 18.843633 4.370294 BFGS: 65 13:43:56 18.290374 4.247431 BFGS: 66 13:43:56 17.751725 4.127390 BFGS: 67 13:43:56 17.227399 4.010082 BFGS: 68 13:43:56 16.717115 3.895421 BFGS: 69 13:43:56 16.220599 3.783322 BFGS: 70 13:43:56 15.737586 3.673705 BFGS: 71 13:43:56 15.267818 3.566491 BFGS: 72 13:43:56 14.811047 3.461607 BFGS: 73 13:43:56 14.367028 3.358978 BFGS: 74 13:43:56 13.935527 3.258535 BFGS: 75 13:43:56 13.516315 3.160211 BFGS: 76 13:43:56 13.109171 3.063941 BFGS: 77 13:43:56 12.713881 2.969662 BFGS: 78 13:43:56 12.330237 2.877313 BFGS: 79 13:43:56 11.958037 2.786836 BFGS: 80 13:43:56 11.597085 2.698174 BFGS: 81 13:43:56 11.247192 2.611274 BFGS: 82 13:43:56 10.907411 2.531952 BFGS: 83 13:43:56 10.577668 2.456464 BFGS: 84 13:43:56 10.258131 2.383037 BFGS: 85 13:43:56 9.948458 2.311586 BFGS: 86 13:43:56 9.648323 2.242026 BFGS: 87 13:43:56 9.357417 2.174282 BFGS: 88 13:43:56 9.075446 2.108282 BFGS: 89 13:43:56 8.802131 2.043958 BFGS: 90 13:43:56 8.537203 1.981246 BFGS: 91 13:43:56 8.280408 1.920087 BFGS: 92 13:43:56 8.031501 1.860425 BFGS: 93 13:43:56 7.790249 1.802205 BFGS: 94 13:43:56 7.556425 1.745377 BFGS: 95 13:43:56 7.329816 1.689893 BFGS: 96 13:43:56 7.110213 1.641435 BFGS: 97 13:43:56 6.897417 1.609676 BFGS: 98 13:43:56 6.691236 1.578635 BFGS: 99 13:43:56 6.491487 1.548287 BFGS: 100 13:43:56 6.297990 1.518607 BFGS: 101 13:43:56 6.110573 1.489572 BFGS: 102 13:43:56 5.929072 1.461159 BFGS: 103 13:43:56 5.753325 1.433346 BFGS: 104 13:43:56 5.583178 1.406114 BFGS: 105 13:43:56 5.418481 1.379442 BFGS: 106 13:43:56 5.259089 1.353312 BFGS: 107 13:43:56 5.104862 1.327705 BFGS: 108 13:43:56 4.955664 1.302606 BFGS: 109 13:43:56 4.811363 1.277997 BFGS: 110 13:43:56 4.671832 1.253863 BFGS: 111 13:43:56 4.536450 1.230189 BFGS: 112 13:43:56 4.404013 1.206848 BFGS: 113 13:43:56 4.274407 1.183820 BFGS: 114 13:43:56 4.147572 1.161098 BFGS: 115 13:43:56 4.023449 1.138679 BFGS: 116 13:43:56 3.901985 1.116556 BFGS: 117 13:43:56 3.783128 1.094726 BFGS: 118 13:43:56 3.666826 1.073183 BFGS: 119 13:43:56 3.553031 1.051921 BFGS: 120 13:43:56 3.441696 1.030937 BFGS: 121 13:43:56 3.332777 1.010225 BFGS: 122 13:43:56 3.226231 0.989781 BFGS: 123 13:43:56 3.122014 0.969600 BFGS: 124 13:43:56 3.020086 0.949677 BFGS: 125 13:43:56 2.920409 0.930009 BFGS: 126 13:43:56 2.822945 0.910590 BFGS: 127 13:43:56 2.727655 0.891416 BFGS: 128 13:43:56 2.634506 0.872483 BFGS: 129 13:43:56 2.543461 0.853786 BFGS: 130 13:43:56 2.454488 0.835323 BFGS: 131 13:43:56 2.367554 0.817088 BFGS: 132 13:43:56 2.282627 0.799078 BFGS: 133 13:43:56 2.199676 0.781288 BFGS: 134 13:43:56 2.118672 0.763716 BFGS: 135 13:43:56 2.039584 0.746357 BFGS: 136 13:43:56 1.962384 0.729208 BFGS: 137 13:43:56 1.887045 0.712266 BFGS: 138 13:43:56 1.813539 0.695526 BFGS: 139 13:43:56 1.741840 0.678985 BFGS: 140 13:43:56 1.671922 0.662641 BFGS: 141 13:43:56 1.603760 0.646490 BFGS: 142 13:43:56 1.537330 0.630528 BFGS: 143 13:43:56 1.472606 0.614753 BFGS: 144 13:43:56 1.409567 0.599161 BFGS: 145 13:43:56 1.348188 0.583751 BFGS: 146 13:43:56 1.288447 0.568517 BFGS: 147 13:43:56 1.230323 0.553459 BFGS: 148 13:43:56 1.173794 0.538573 BFGS: 149 13:43:56 1.118838 0.523856 BFGS: 150 13:43:56 1.065435 0.509306 BFGS: 151 13:43:56 1.013566 0.494920 BFGS: 152 13:43:56 0.963209 0.480695 BFGS: 153 13:43:56 0.914346 0.466630 BFGS: 154 13:43:56 0.866958 0.452721 BFGS: 155 13:43:56 0.821027 0.438966 BFGS: 156 13:43:56 0.776533 0.425364 BFGS: 157 13:43:56 0.733459 0.411910 BFGS: 158 13:43:56 0.691787 0.398604 BFGS: 159 13:43:56 0.651500 0.385443 BFGS: 160 13:43:56 0.612582 0.372425 BFGS: 161 13:43:56 0.575015 0.359548 BFGS: 162 13:43:56 0.538784 0.346810 BFGS: 163 13:43:56 0.503872 0.334208 BFGS: 164 13:43:56 0.470263 0.321741 BFGS: 165 13:43:56 0.437943 0.309406 BFGS: 166 13:43:56 0.406895 0.297203 BFGS: 167 13:43:56 0.377106 0.285128 BFGS: 168 13:43:56 0.348560 0.273181 BFGS: 169 13:43:56 0.321243 0.261359 BFGS: 170 13:43:56 0.295140 0.249660 BFGS: 171 13:43:56 0.270239 0.238083 BFGS: 172 13:43:56 0.246524 0.226627 BFGS: 173 13:43:56 0.223984 0.215288 BFGS: 174 13:43:56 0.202604 0.204067 BFGS: 175 13:43:56 0.182371 0.192960 BFGS: 176 13:43:56 0.163273 0.181968 BFGS: 177 13:43:56 0.145297 0.171087 BFGS: 178 13:43:56 0.128430 0.160316 BFGS: 179 13:43:56 0.112661 0.149655 BFGS: 180 13:43:56 0.097978 0.139101 BFGS: 181 13:43:56 0.084368 0.128653 BFGS: 182 13:43:56 0.071819 0.118310 BFGS: 183 13:43:56 0.060321 0.108070 BFGS: 184 13:43:56 0.049863 0.097932 BFGS: 185 13:43:56 0.040432 0.087895 BFGS: 186 13:43:56 0.032018 0.077956 BFGS: 187 13:43:56 0.024610 0.068116 BFGS: 188 13:43:56 0.018198 0.058371 BFGS: 189 13:43:56 0.012770 0.048722 BFGS: 190 13:43:56 0.008318 0.039167 BFGS: 191 13:43:56 0.004829 0.029705 BFGS: 192 13:43:56 0.002295 0.020333 BFGS: 193 13:43:56 0.000705 0.011051 BFGS: 194 13:43:56 0.000048 0.007085 BFGS: 195 13:43:56 0.000010 0.003201 BFGS: 196 13:43:56 0.000000 0.000007 BFGS: 197 13:43:56 -0.000000 0.000000 Minimization converged after 197 steps. Maximum force component: 2.300620295160187e-09 eV/Angstrom Maximum stress component: 2.2237834971609145e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 3.68583354e-32 2.49880434e-01] [1.68921811e-17 3.37843622e-17 7.50119566e-01] [6.66666667e-01 3.33333333e-01 5.83213767e-01] [6.66666667e-01 3.33333333e-01 8.34528996e-02] [3.33333333e-01 6.66666667e-01 9.16547100e-01] [3.33333333e-01 6.66666667e-01 4.16786233e-01]] cellpar = Cell([[7.722965702600603, 1.0289264489423797e-16, -8.56508046386307e-18], [-3.8614828513003014, 6.688284491008056, 1.03617374467243e-16], [-1.1258216333888523e-17, -6.671721770107934e-16, 24.123398045038453]]) forces = [[-1.07366708e-27 -6.36274404e-26 2.30062030e-09] [ 1.07366708e-27 6.36274404e-26 -2.30062030e-09] [-1.07365650e-27 -6.36274404e-26 2.30062030e-09] [ 1.07366708e-27 6.36274404e-26 -2.30062030e-09] [-1.07365121e-27 -6.36274542e-26 2.30062030e-09] [ 1.07365386e-27 6.36274450e-26 -2.30062030e-09]] stress = [-1.37145683e-11 -1.37145683e-11 -2.22378350e-11 -1.55559939e-29 -1.94704686e-29 1.85590198e-27] energy per atom = -4.440892098500626e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_mC2_12_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.