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 15:06:34 143.164639 43.337944 BFGS: 1 15:06:34 135.711148 40.141067 BFGS: 2 15:06:34 130.165902 38.008776 BFGS: 3 15:06:34 125.317085 36.214919 BFGS: 4 15:06:34 120.829243 34.583111 BFGS: 5 15:06:34 116.601838 33.061145 BFGS: 6 15:06:34 112.593300 31.627940 BFGS: 7 15:06:34 108.780867 30.272310 BFGS: 8 15:06:34 105.148887 28.986787 BFGS: 9 15:06:34 101.684926 27.765563 BFGS: 10 15:06:34 98.378078 26.620197 BFGS: 11 15:06:34 95.211790 25.557618 BFGS: 12 15:06:34 92.167216 24.552352 BFGS: 13 15:06:34 89.237645 23.604344 BFGS: 14 15:06:34 86.427787 22.699139 BFGS: 15 15:06:34 83.733743 21.835198 BFGS: 16 15:06:34 81.150122 21.036074 BFGS: 17 15:06:34 78.659278 20.289040 BFGS: 18 15:06:34 76.249909 19.571195 BFGS: 19 15:06:34 73.918839 18.881087 BFGS: 20 15:06:34 71.662942 18.217280 BFGS: 21 15:06:34 69.479219 17.578395 BFGS: 22 15:06:34 67.364828 16.963121 BFGS: 23 15:06:34 65.317098 16.370227 BFGS: 24 15:06:34 63.333524 15.798556 BFGS: 25 15:06:34 61.411760 15.247027 BFGS: 26 15:06:34 59.549612 14.714629 BFGS: 27 15:06:34 57.744242 14.217588 BFGS: 28 15:06:34 55.996135 13.751305 BFGS: 29 15:06:34 54.307268 13.304619 BFGS: 30 15:06:34 52.673687 12.875746 BFGS: 31 15:06:34 51.092225 12.463272 BFGS: 32 15:06:34 49.560260 12.066034 BFGS: 33 15:06:34 48.075550 11.683052 BFGS: 34 15:06:34 46.636138 11.313476 BFGS: 35 15:06:34 45.240281 10.956559 BFGS: 36 15:06:34 43.886398 10.611629 BFGS: 37 15:06:34 42.573040 10.278080 BFGS: 38 15:06:34 41.298868 9.955354 BFGS: 39 15:06:34 40.062629 9.642938 BFGS: 40 15:06:34 38.863149 9.340356 BFGS: 41 15:06:34 37.699320 9.047163 BFGS: 42 15:06:34 36.570093 8.762944 BFGS: 43 15:06:34 35.474471 8.487308 BFGS: 44 15:06:34 34.411505 8.219889 BFGS: 45 15:06:34 33.380289 7.960340 BFGS: 46 15:06:34 32.379959 7.708333 BFGS: 47 15:06:34 31.409685 7.463561 BFGS: 48 15:06:34 30.468532 7.225729 BFGS: 49 15:06:34 29.556365 6.994778 BFGS: 50 15:06:34 28.673033 6.770594 BFGS: 51 15:06:34 27.817807 6.552962 BFGS: 52 15:06:34 26.989955 6.341664 BFGS: 53 15:06:34 26.188720 6.139411 BFGS: 54 15:06:34 25.412507 5.953641 BFGS: 55 15:06:34 24.660213 5.773500 BFGS: 56 15:06:34 23.930979 5.598677 BFGS: 57 15:06:34 23.224017 5.428897 BFGS: 58 15:06:34 22.538601 5.263907 BFGS: 59 15:06:34 21.874059 5.103480 BFGS: 60 15:06:34 21.229764 4.947405 BFGS: 61 15:06:34 20.605128 4.795487 BFGS: 62 15:06:34 19.999600 4.647549 BFGS: 63 15:06:34 19.412658 4.503424 BFGS: 64 15:06:34 18.843633 4.370294 BFGS: 65 15:06:34 18.290374 4.247431 BFGS: 66 15:06:34 17.751725 4.127390 BFGS: 67 15:06:34 17.227399 4.010082 BFGS: 68 15:06:34 16.717115 3.895421 BFGS: 69 15:06:34 16.220599 3.783322 BFGS: 70 15:06:34 15.737586 3.673705 BFGS: 71 15:06:34 15.267818 3.566491 BFGS: 72 15:06:34 14.811047 3.461607 BFGS: 73 15:06:34 14.367028 3.358978 BFGS: 74 15:06:34 13.935527 3.258535 BFGS: 75 15:06:34 13.516315 3.160211 BFGS: 76 15:06:34 13.109171 3.063941 BFGS: 77 15:06:34 12.713881 2.969662 BFGS: 78 15:06:34 12.330237 2.877313 BFGS: 79 15:06:34 11.958037 2.786836 BFGS: 80 15:06:34 11.597085 2.698174 BFGS: 81 15:06:34 11.247192 2.611274 BFGS: 82 15:06:34 10.907411 2.531952 BFGS: 83 15:06:34 10.577668 2.456464 BFGS: 84 15:06:34 10.258131 2.383037 BFGS: 85 15:06:34 9.948458 2.311586 BFGS: 86 15:06:34 9.648323 2.242026 BFGS: 87 15:06:34 9.357417 2.174282 BFGS: 88 15:06:34 9.075446 2.108282 BFGS: 89 15:06:34 8.802131 2.043958 BFGS: 90 15:06:35 8.537203 1.981246 BFGS: 91 15:06:35 8.280408 1.920087 BFGS: 92 15:06:35 8.031501 1.860425 BFGS: 93 15:06:35 7.790249 1.802205 BFGS: 94 15:06:35 7.556425 1.745377 BFGS: 95 15:06:35 7.329816 1.689893 BFGS: 96 15:06:35 7.110213 1.641435 BFGS: 97 15:06:35 6.897417 1.609676 BFGS: 98 15:06:35 6.691236 1.578635 BFGS: 99 15:06:35 6.491487 1.548287 BFGS: 100 15:06:35 6.297990 1.518607 BFGS: 101 15:06:35 6.110573 1.489572 BFGS: 102 15:06:35 5.929072 1.461159 BFGS: 103 15:06:35 5.753325 1.433346 BFGS: 104 15:06:35 5.583178 1.406114 BFGS: 105 15:06:35 5.418481 1.379442 BFGS: 106 15:06:35 5.259089 1.353312 BFGS: 107 15:06:35 5.104862 1.327705 BFGS: 108 15:06:35 4.955664 1.302606 BFGS: 109 15:06:35 4.811363 1.277997 BFGS: 110 15:06:35 4.671832 1.253863 BFGS: 111 15:06:35 4.536450 1.230189 BFGS: 112 15:06:35 4.404013 1.206848 BFGS: 113 15:06:35 4.274407 1.183820 BFGS: 114 15:06:35 4.147572 1.161098 BFGS: 115 15:06:35 4.023449 1.138679 BFGS: 116 15:06:35 3.901985 1.116556 BFGS: 117 15:06:35 3.783128 1.094726 BFGS: 118 15:06:35 3.666826 1.073183 BFGS: 119 15:06:35 3.553031 1.051921 BFGS: 120 15:06:35 3.441696 1.030937 BFGS: 121 15:06:35 3.332777 1.010225 BFGS: 122 15:06:35 3.226231 0.989781 BFGS: 123 15:06:35 3.122014 0.969600 BFGS: 124 15:06:35 3.020086 0.949677 BFGS: 125 15:06:35 2.920409 0.930009 BFGS: 126 15:06:35 2.822945 0.910590 BFGS: 127 15:06:35 2.727655 0.891416 BFGS: 128 15:06:35 2.634506 0.872483 BFGS: 129 15:06:35 2.543461 0.853786 BFGS: 130 15:06:35 2.454488 0.835323 BFGS: 131 15:06:35 2.367554 0.817088 BFGS: 132 15:06:35 2.282627 0.799078 BFGS: 133 15:06:35 2.199676 0.781288 BFGS: 134 15:06:35 2.118672 0.763716 BFGS: 135 15:06:35 2.039584 0.746357 BFGS: 136 15:06:35 1.962384 0.729208 BFGS: 137 15:06:35 1.887045 0.712266 BFGS: 138 15:06:35 1.813539 0.695526 BFGS: 139 15:06:35 1.741840 0.678985 BFGS: 140 15:06:35 1.671922 0.662641 BFGS: 141 15:06:35 1.603760 0.646490 BFGS: 142 15:06:35 1.537330 0.630528 BFGS: 143 15:06:35 1.472606 0.614753 BFGS: 144 15:06:35 1.409567 0.599161 BFGS: 145 15:06:35 1.348188 0.583751 BFGS: 146 15:06:35 1.288447 0.568517 BFGS: 147 15:06:35 1.230323 0.553459 BFGS: 148 15:06:35 1.173794 0.538573 BFGS: 149 15:06:35 1.118838 0.523856 BFGS: 150 15:06:35 1.065435 0.509306 BFGS: 151 15:06:35 1.013566 0.494920 BFGS: 152 15:06:35 0.963209 0.480695 BFGS: 153 15:06:35 0.914346 0.466630 BFGS: 154 15:06:35 0.866958 0.452721 BFGS: 155 15:06:35 0.821027 0.438966 BFGS: 156 15:06:35 0.776533 0.425364 BFGS: 157 15:06:35 0.733459 0.411910 BFGS: 158 15:06:35 0.691787 0.398604 BFGS: 159 15:06:35 0.651500 0.385443 BFGS: 160 15:06:35 0.612582 0.372425 BFGS: 161 15:06:35 0.575015 0.359548 BFGS: 162 15:06:35 0.538784 0.346810 BFGS: 163 15:06:35 0.503872 0.334208 BFGS: 164 15:06:35 0.470263 0.321741 BFGS: 165 15:06:35 0.437943 0.309406 BFGS: 166 15:06:35 0.406895 0.297203 BFGS: 167 15:06:35 0.377106 0.285128 BFGS: 168 15:06:35 0.348560 0.273181 BFGS: 169 15:06:35 0.321243 0.261359 BFGS: 170 15:06:35 0.295140 0.249660 BFGS: 171 15:06:35 0.270239 0.238083 BFGS: 172 15:06:35 0.246524 0.226627 BFGS: 173 15:06:35 0.223984 0.215288 BFGS: 174 15:06:35 0.202604 0.204067 BFGS: 175 15:06:35 0.182371 0.192960 BFGS: 176 15:06:35 0.163273 0.181968 BFGS: 177 15:06:35 0.145297 0.171087 BFGS: 178 15:06:35 0.128430 0.160316 BFGS: 179 15:06:35 0.112661 0.149655 BFGS: 180 15:06:35 0.097978 0.139101 BFGS: 181 15:06:35 0.084368 0.128653 BFGS: 182 15:06:35 0.071819 0.118310 BFGS: 183 15:06:35 0.060321 0.108070 BFGS: 184 15:06:35 0.049863 0.097932 BFGS: 185 15:06:35 0.040432 0.087895 BFGS: 186 15:06:35 0.032018 0.077956 BFGS: 187 15:06:35 0.024610 0.068116 BFGS: 188 15:06:35 0.018198 0.058371 BFGS: 189 15:06:35 0.012770 0.048722 BFGS: 190 15:06:35 0.008318 0.039167 BFGS: 191 15:06:35 0.004829 0.029705 BFGS: 192 15:06:35 0.002295 0.020333 BFGS: 193 15:06:35 0.000705 0.011051 BFGS: 194 15:06:35 0.000048 0.007085 BFGS: 195 15:06:35 0.000010 0.003201 BFGS: 196 15:06:35 0.000000 0.000007 BFGS: 197 15:06:35 -0.000000 0.000000 Minimization converged after 197 steps. Maximum force component: 2.300618974472917e-09 eV/Angstrom Maximum stress component: 2.223782220582969e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P'] basis = [[4.97270205e-33 2.21150012e-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([[7.72296570259959, 5.1347977672937495e-17, -8.565080463864194e-18], [-3.861482851299795, 6.688284491007181, 1.0361737446721271e-16], [-1.1258216333881955e-17, -6.671721770108201e-16, 24.123398045041984]]) forces = [[-1.07365324e-27 -6.36273993e-26 2.30061897e-09] [ 1.07368894e-27 6.36274062e-26 -2.30061897e-09] [-1.07366117e-27 -6.36273947e-26 2.30061897e-09] [ 1.07368497e-27 6.36273993e-26 -2.30061897e-09] [-1.07364398e-27 -6.36274016e-26 2.30061897e-09] [ 1.07368233e-27 6.36274131e-26 -2.30061897e-09]] stress = [-1.37145604e-11 -1.37145604e-11 -2.22378222e-11 -1.55559956e-29 -1.94704758e-29 1.14182043e-26] energy per atom = -2.220446049250313e-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_hR1_166_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.