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 15:58:18 143.164639 43.3379 BFGS: 1 15:58:18 135.711148 40.1411 BFGS: 2 15:58:18 130.165902 38.0088 BFGS: 3 15:58:18 125.317085 36.2149 BFGS: 4 15:58:18 120.829243 34.5831 BFGS: 5 15:58:18 116.601838 33.0611 BFGS: 6 15:58:18 112.593300 31.6279 BFGS: 7 15:58:18 108.780867 30.2723 BFGS: 8 15:58:18 105.148887 28.9868 BFGS: 9 15:58:18 101.684926 27.7656 BFGS: 10 15:58:18 98.378078 26.6202 BFGS: 11 15:58:18 95.211790 25.5576 BFGS: 12 15:58:18 92.167216 24.5524 BFGS: 13 15:58:18 89.237645 23.6043 BFGS: 14 15:58:18 86.427787 22.6991 BFGS: 15 15:58:18 83.733743 21.8352 BFGS: 16 15:58:18 81.150122 21.0361 BFGS: 17 15:58:18 78.659278 20.2890 BFGS: 18 15:58:18 76.249909 19.5712 BFGS: 19 15:58:18 73.918839 18.8811 BFGS: 20 15:58:18 71.662942 18.2173 BFGS: 21 15:58:18 69.479219 17.5784 BFGS: 22 15:58:18 67.364828 16.9631 BFGS: 23 15:58:18 65.317098 16.3702 BFGS: 24 15:58:18 63.333524 15.7986 BFGS: 25 15:58:18 61.411760 15.2470 BFGS: 26 15:58:18 59.549612 14.7146 BFGS: 27 15:58:18 57.744242 14.2176 BFGS: 28 15:58:18 55.996135 13.7513 BFGS: 29 15:58:18 54.307268 13.3046 BFGS: 30 15:58:18 52.673687 12.8757 BFGS: 31 15:58:18 51.092225 12.4633 BFGS: 32 15:58:18 49.560260 12.0660 BFGS: 33 15:58:18 48.075550 11.6831 BFGS: 34 15:58:18 46.636138 11.3135 BFGS: 35 15:58:18 45.240281 10.9566 BFGS: 36 15:58:18 43.886398 10.6116 BFGS: 37 15:58:18 42.573040 10.2781 BFGS: 38 15:58:18 41.298868 9.9554 BFGS: 39 15:58:18 40.062629 9.6429 BFGS: 40 15:58:18 38.863149 9.3404 BFGS: 41 15:58:18 37.699320 9.0472 BFGS: 42 15:58:18 36.570093 8.7629 BFGS: 43 15:58:18 35.474471 8.4873 BFGS: 44 15:58:18 34.411505 8.2199 BFGS: 45 15:58:18 33.380289 7.9603 BFGS: 46 15:58:18 32.379959 7.7083 BFGS: 47 15:58:18 31.409685 7.4636 BFGS: 48 15:58:18 30.468532 7.2257 BFGS: 49 15:58:18 29.556365 6.9948 BFGS: 50 15:58:18 28.673033 6.7706 BFGS: 51 15:58:18 27.817807 6.5530 BFGS: 52 15:58:18 26.989955 6.3417 BFGS: 53 15:58:18 26.188720 6.1394 BFGS: 54 15:58:18 25.412507 5.9536 BFGS: 55 15:58:18 24.660213 5.7735 BFGS: 56 15:58:18 23.930979 5.5987 BFGS: 57 15:58:18 23.224017 5.4289 BFGS: 58 15:58:18 22.538601 5.2639 BFGS: 59 15:58:18 21.874059 5.1035 BFGS: 60 15:58:18 21.229764 4.9474 BFGS: 61 15:58:18 20.605128 4.7955 BFGS: 62 15:58:18 19.999600 4.6475 BFGS: 63 15:58:18 19.412658 4.5034 BFGS: 64 15:58:18 18.843633 4.3703 BFGS: 65 15:58:18 18.290374 4.2474 BFGS: 66 15:58:18 17.751725 4.1274 BFGS: 67 15:58:18 17.227399 4.0101 BFGS: 68 15:58:18 16.717115 3.8954 BFGS: 69 15:58:18 16.220599 3.7833 BFGS: 70 15:58:18 15.737586 3.6737 BFGS: 71 15:58:18 15.267818 3.5665 BFGS: 72 15:58:18 14.811047 3.4616 BFGS: 73 15:58:18 14.367028 3.3590 BFGS: 74 15:58:18 13.935527 3.2585 BFGS: 75 15:58:18 13.516315 3.1602 BFGS: 76 15:58:18 13.109171 3.0639 BFGS: 77 15:58:18 12.713881 2.9697 BFGS: 78 15:58:18 12.330237 2.8773 BFGS: 79 15:58:18 11.958037 2.7868 BFGS: 80 15:58:18 11.597085 2.6982 BFGS: 81 15:58:18 11.247192 2.6113 BFGS: 82 15:58:18 10.907411 2.5320 BFGS: 83 15:58:18 10.577668 2.4565 BFGS: 84 15:58:18 10.258131 2.3830 BFGS: 85 15:58:18 9.948458 2.3116 BFGS: 86 15:58:18 9.648323 2.2420 BFGS: 87 15:58:18 9.357417 2.1743 BFGS: 88 15:58:18 9.075446 2.1083 BFGS: 89 15:58:18 8.802131 2.0440 BFGS: 90 15:58:18 8.537203 1.9812 BFGS: 91 15:58:18 8.280408 1.9201 BFGS: 92 15:58:18 8.031501 1.8604 BFGS: 93 15:58:18 7.790249 1.8022 BFGS: 94 15:58:18 7.556425 1.7454 BFGS: 95 15:58:18 7.329816 1.6899 BFGS: 96 15:58:18 7.110213 1.6414 BFGS: 97 15:58:18 6.897417 1.6097 BFGS: 98 15:58:18 6.691236 1.5786 BFGS: 99 15:58:18 6.491487 1.5483 BFGS: 100 15:58:18 6.297990 1.5186 BFGS: 101 15:58:18 6.110573 1.4896 BFGS: 102 15:58:18 5.929072 1.4612 BFGS: 103 15:58:18 5.753325 1.4333 BFGS: 104 15:58:19 5.583178 1.4061 BFGS: 105 15:58:19 5.418481 1.3794 BFGS: 106 15:58:19 5.259089 1.3533 BFGS: 107 15:58:19 5.104862 1.3277 BFGS: 108 15:58:19 4.955664 1.3026 BFGS: 109 15:58:19 4.811363 1.2780 BFGS: 110 15:58:19 4.671832 1.2539 BFGS: 111 15:58:19 4.536450 1.2302 BFGS: 112 15:58:19 4.404013 1.2068 BFGS: 113 15:58:19 4.274407 1.1838 BFGS: 114 15:58:19 4.147572 1.1611 BFGS: 115 15:58:19 4.023449 1.1387 BFGS: 116 15:58:19 3.901985 1.1166 BFGS: 117 15:58:19 3.783128 1.0947 BFGS: 118 15:58:19 3.666826 1.0732 BFGS: 119 15:58:19 3.553031 1.0519 BFGS: 120 15:58:19 3.441696 1.0309 BFGS: 121 15:58:19 3.332777 1.0102 BFGS: 122 15:58:19 3.226231 0.9898 BFGS: 123 15:58:19 3.122014 0.9696 BFGS: 124 15:58:19 3.020086 0.9497 BFGS: 125 15:58:19 2.920409 0.9300 BFGS: 126 15:58:19 2.822945 0.9106 BFGS: 127 15:58:19 2.727655 0.8914 BFGS: 128 15:58:19 2.634506 0.8725 BFGS: 129 15:58:19 2.543461 0.8538 BFGS: 130 15:58:19 2.454488 0.8353 BFGS: 131 15:58:19 2.367554 0.8171 BFGS: 132 15:58:19 2.282627 0.7991 BFGS: 133 15:58:19 2.199676 0.7813 BFGS: 134 15:58:19 2.118672 0.7637 BFGS: 135 15:58:19 2.039584 0.7464 BFGS: 136 15:58:19 1.962384 0.7292 BFGS: 137 15:58:19 1.887045 0.7123 BFGS: 138 15:58:19 1.813539 0.6955 BFGS: 139 15:58:19 1.741840 0.6790 BFGS: 140 15:58:19 1.671922 0.6626 BFGS: 141 15:58:19 1.603760 0.6465 BFGS: 142 15:58:19 1.537330 0.6305 BFGS: 143 15:58:19 1.472606 0.6148 BFGS: 144 15:58:19 1.409567 0.5992 BFGS: 145 15:58:19 1.348188 0.5838 BFGS: 146 15:58:19 1.288447 0.5685 BFGS: 147 15:58:19 1.230323 0.5535 BFGS: 148 15:58:19 1.173794 0.5386 BFGS: 149 15:58:19 1.118838 0.5239 BFGS: 150 15:58:19 1.065435 0.5093 BFGS: 151 15:58:19 1.013566 0.4949 BFGS: 152 15:58:19 0.963209 0.4807 BFGS: 153 15:58:19 0.914346 0.4666 BFGS: 154 15:58:19 0.866958 0.4527 BFGS: 155 15:58:19 0.821027 0.4390 BFGS: 156 15:58:19 0.776533 0.4254 BFGS: 157 15:58:19 0.733459 0.4119 BFGS: 158 15:58:19 0.691787 0.3986 BFGS: 159 15:58:19 0.651500 0.3854 BFGS: 160 15:58:19 0.612582 0.3724 BFGS: 161 15:58:19 0.575015 0.3595 BFGS: 162 15:58:19 0.538784 0.3468 BFGS: 163 15:58:19 0.503872 0.3342 BFGS: 164 15:58:19 0.470263 0.3217 BFGS: 165 15:58:19 0.437943 0.3094 BFGS: 166 15:58:19 0.406895 0.2972 BFGS: 167 15:58:19 0.377106 0.2851 BFGS: 168 15:58:19 0.348560 0.2732 BFGS: 169 15:58:19 0.321243 0.2614 BFGS: 170 15:58:19 0.295140 0.2497 BFGS: 171 15:58:19 0.270239 0.2381 BFGS: 172 15:58:19 0.246524 0.2266 BFGS: 173 15:58:19 0.223984 0.2153 BFGS: 174 15:58:19 0.202604 0.2041 BFGS: 175 15:58:19 0.182371 0.1930 BFGS: 176 15:58:19 0.163273 0.1820 BFGS: 177 15:58:19 0.145297 0.1711 BFGS: 178 15:58:19 0.128430 0.1603 BFGS: 179 15:58:19 0.112661 0.1497 BFGS: 180 15:58:19 0.097978 0.1391 BFGS: 181 15:58:19 0.084368 0.1287 BFGS: 182 15:58:19 0.071819 0.1183 BFGS: 183 15:58:19 0.060321 0.1081 BFGS: 184 15:58:19 0.049863 0.0979 BFGS: 185 15:58:19 0.040432 0.0879 BFGS: 186 15:58:19 0.032018 0.0780 BFGS: 187 15:58:19 0.024610 0.0681 BFGS: 188 15:58:19 0.018198 0.0584 BFGS: 189 15:58:19 0.012770 0.0487 BFGS: 190 15:58:19 0.008318 0.0392 BFGS: 191 15:58:19 0.004829 0.0297 BFGS: 192 15:58:19 0.002295 0.0203 BFGS: 193 15:58:19 0.000705 0.0111 BFGS: 194 15:58:19 0.000048 0.0071 BFGS: 195 15:58:19 0.000010 0.0032 BFGS: 196 15:58:19 0.000000 0.0000 BFGS: 197 15:58:19 -0.000000 0.0000 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.