element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 16:43:51 1770.809264 300.221540 BFGS: 1 16:43:52 1523.043996 257.920939 BFGS: 2 16:43:52 1414.240951 239.513058 BFGS: 3 16:43:53 1346.991201 227.774565 BFGS: 4 16:43:53 1291.739205 216.214558 BFGS: 5 16:43:54 1235.521180 203.519873 BFGS: 6 16:43:54 1183.504683 194.714564 BFGS: 7 16:43:55 1140.648681 187.900148 BFGS: 8 16:43:56 1103.049168 181.991404 BFGS: 9 16:43:56 1068.930121 176.666401 BFGS: 10 16:43:57 1037.303728 171.752427 BFGS: 11 16:43:57 1007.567799 167.144224 BFGS: 12 16:43:58 979.333028 162.773682 BFGS: 13 16:43:58 952.336620 158.594942 BFGS: 14 16:43:59 926.395245 154.576145 BFGS: 15 16:43:59 901.376877 150.694346 BFGS: 16 16:44:00 877.184658 146.932912 BFGS: 17 16:44:00 853.745828 143.279405 BFGS: 18 16:44:01 831.003849 139.724379 BFGS: 19 16:44:01 808.914758 136.260579 BFGS: 20 16:44:01 787.443455 132.882395 BFGS: 21 16:44:02 766.560386 129.585146 BFGS: 22 16:44:02 746.241278 126.365108 BFGS: 23 16:44:03 726.465299 123.219236 BFGS: 24 16:44:03 707.214251 120.144916 BFGS: 25 16:44:04 688.471927 117.530183 BFGS: 26 16:44:04 670.223640 115.214046 BFGS: 27 16:44:04 652.455825 112.950818 BFGS: 28 16:44:05 635.155861 110.738932 BFGS: 29 16:44:05 618.311841 108.577588 BFGS: 30 16:44:05 601.912390 106.465419 BFGS: 31 16:44:06 585.946599 104.401494 BFGS: 32 16:44:06 570.403927 102.384803 BFGS: 33 16:44:07 555.274105 100.414405 BFGS: 34 16:44:08 540.547164 98.489337 BFGS: 35 16:44:08 526.213342 96.608922 BFGS: 36 16:44:08 512.263067 94.772219 BFGS: 37 16:44:09 498.686916 92.978352 BFGS: 38 16:44:09 485.475603 91.226562 BFGS: 39 16:44:09 472.620012 89.516133 BFGS: 40 16:44:09 460.111180 87.846212 BFGS: 41 16:44:10 447.940278 86.216097 BFGS: 42 16:44:10 436.098631 84.624986 BFGS: 43 16:44:10 424.577501 83.072106 BFGS: 44 16:44:10 413.368416 81.556869 BFGS: 45 16:44:11 402.463044 80.078439 BFGS: 46 16:44:11 391.853162 78.636001 BFGS: 47 16:44:11 381.530675 77.229027 BFGS: 48 16:44:12 371.487619 75.856684 BFGS: 49 16:44:12 361.716174 74.518427 BFGS: 50 16:44:12 352.208617 73.213324 BFGS: 51 16:44:12 342.957385 71.940859 BFGS: 52 16:44:13 333.955063 70.700278 BFGS: 53 16:44:13 325.194414 69.490967 BFGS: 54 16:44:14 316.668284 68.312302 BFGS: 55 16:44:14 308.369670 67.163479 BFGS: 56 16:44:14 300.291741 66.043980 BFGS: 57 16:44:14 292.427817 64.953116 BFGS: 58 16:44:14 284.771375 63.890298 BFGS: 59 16:44:15 277.316046 62.854988 BFGS: 60 16:44:15 270.055619 61.846312 BFGS: 61 16:44:15 262.984036 60.863933 BFGS: 62 16:44:16 256.095384 59.907252 BFGS: 63 16:44:16 249.383936 58.975653 BFGS: 64 16:44:16 242.844097 58.068622 BFGS: 65 16:44:16 236.470458 57.185581 BFGS: 66 16:44:17 230.257715 56.326102 BFGS: 67 16:44:17 224.200766 55.489614 BFGS: 68 16:44:17 218.294646 54.675574 BFGS: 69 16:44:17 212.534532 53.883527 BFGS: 70 16:44:18 206.915742 53.112948 BFGS: 71 16:44:18 201.433758 52.363498 BFGS: 72 16:44:18 196.084194 51.634551 BFGS: 73 16:44:18 190.862809 50.925753 BFGS: 74 16:44:18 185.765486 50.236611 BFGS: 75 16:44:19 180.788234 49.566627 BFGS: 76 16:44:19 175.927211 48.915343 BFGS: 77 16:44:19 171.178681 48.282293 BFGS: 78 16:44:20 166.539024 47.667010 BFGS: 79 16:44:20 162.004749 47.069022 BFGS: 80 16:44:20 157.572462 46.487835 BFGS: 81 16:44:20 153.238886 45.922950 BFGS: 82 16:44:20 149.000867 45.373895 BFGS: 83 16:44:21 144.855283 44.840098 BFGS: 84 16:44:21 140.799181 44.321053 BFGS: 85 16:44:21 136.829624 43.816239 BFGS: 86 16:44:21 132.943783 43.325084 BFGS: 87 16:44:21 129.138926 42.847033 BFGS: 88 16:44:22 125.412401 42.381512 BFGS: 89 16:44:22 121.761636 41.927935 BFGS: 90 16:44:22 118.184125 41.485717 BFGS: 91 16:44:22 114.677428 41.054266 BFGS: 92 16:44:22 111.239186 40.632962 BFGS: 93 16:44:23 107.867095 40.221203 BFGS: 94 16:44:23 104.558920 39.818386 BFGS: 95 16:44:23 101.312486 39.423867 BFGS: 96 16:44:23 98.125683 39.037069 BFGS: 97 16:44:23 94.996460 38.657366 BFGS: 98 16:44:23 91.922828 38.284146 BFGS: 99 16:44:23 88.902880 37.916790 BFGS: 100 16:44:23 85.934712 37.554754 BFGS: 101 16:44:23 83.016527 37.197417 BFGS: 102 16:44:23 80.146575 36.844197 BFGS: 103 16:44:24 77.323190 36.494547 BFGS: 104 16:44:24 74.544707 36.147897 BFGS: 105 16:44:24 71.809579 35.803728 BFGS: 106 16:44:24 69.116304 35.461499 BFGS: 107 16:44:24 66.463443 35.120710 BFGS: 108 16:44:24 63.849620 34.780879 BFGS: 109 16:44:24 61.273524 34.441514 BFGS: 110 16:44:24 58.733904 34.102182 BFGS: 111 16:44:24 56.229578 33.762431 BFGS: 112 16:44:24 53.759424 33.421860 BFGS: 113 16:44:24 51.322382 33.080066 BFGS: 114 16:44:24 48.917458 32.736669 BFGS: 115 16:44:25 46.543714 32.391319 BFGS: 116 16:44:25 44.200275 32.043674 BFGS: 117 16:44:25 41.886322 31.693406 BFGS: 118 16:44:25 39.601090 31.340219 BFGS: 119 16:44:26 37.343870 30.983827 BFGS: 120 16:44:26 35.113999 30.623946 BFGS: 121 16:44:26 32.910867 30.260336 BFGS: 122 16:44:26 30.733904 29.892712 BFGS: 123 16:44:27 28.582581 29.520870 BFGS: 124 16:44:27 26.456411 29.144548 BFGS: 125 16:44:27 24.354939 28.763486 BFGS: 126 16:44:28 22.277745 28.377524 BFGS: 127 16:44:28 20.224441 27.986348 BFGS: 128 16:44:28 18.194669 27.589739 BFGS: 129 16:44:28 16.188099 27.187457 BFGS: 130 16:44:28 14.204433 26.779178 BFGS: 131 16:44:29 12.243402 26.364656 BFGS: 132 16:44:29 10.304773 25.943562 BFGS: 133 16:44:29 8.388351 25.515579 BFGS: 134 16:44:29 6.493985 25.080317 BFGS: 135 16:44:29 4.621573 24.637401 BFGS: 136 16:44:30 2.771077 24.186414 BFGS: 137 16:44:30 0.942525 23.726887 BFGS: 138 16:44:30 -0.863969 23.258353 BFGS: 139 16:44:31 -2.648196 22.780282 BFGS: 140 16:44:31 -4.409835 22.292118 BFGS: 141 16:44:31 -6.148434 21.793296 BFGS: 142 16:44:31 -7.863398 21.283193 BFGS: 143 16:44:31 -9.553966 20.761201 BFGS: 144 16:44:32 -11.219196 20.226673 BFGS: 145 16:44:32 -12.857948 19.678945 BFGS: 146 16:44:32 -14.468866 19.117361 BFGS: 147 16:44:32 -16.050367 18.541268 BFGS: 148 16:44:33 -17.600627 17.950022 BFGS: 149 16:44:33 -19.117580 17.342994 BFGS: 150 16:44:33 -20.598905 16.719565 BFGS: 151 16:44:33 -22.042027 16.079142 BFGS: 152 16:44:33 -23.444119 15.421136 BFGS: 153 16:44:34 -24.802097 14.744959 BFGS: 154 16:44:34 -26.112621 14.049984 BFGS: 155 16:44:34 -27.372092 13.335518 BFGS: 156 16:44:34 -28.576645 12.600755 BFGS: 157 16:44:35 -29.722148 11.844741 BFGS: 158 16:44:35 -30.804259 11.066158 BFGS: 159 16:44:35 -31.818463 10.263445 BFGS: 160 16:44:35 -32.760329 9.434526 BFGS: 161 16:44:35 -33.625995 8.576781 BFGS: 162 16:44:36 -34.412969 7.686669 BFGS: 163 16:44:36 -35.121877 6.759766 BFGS: 164 16:44:36 -35.758805 5.790059 BFGS: 165 16:44:36 -36.338286 4.768578 BFGS: 166 16:44:36 -36.885716 4.915737 BFGS: 167 16:44:37 -37.439819 4.996185 BFGS: 168 16:44:37 -38.063053 4.917807 BFGS: 169 16:44:37 -38.880157 4.495759 BFGS: 170 16:44:37 -39.903143 3.500234 BFGS: 171 16:44:37 -40.900775 2.836555 BFGS: 172 16:44:37 -41.532210 2.503892 BFGS: 173 16:44:38 -41.927708 1.927704 BFGS: 174 16:44:38 -42.152866 1.303604 BFGS: 175 16:44:38 -42.203560 1.213572 BFGS: 176 16:44:38 -42.209634 1.200239 BFGS: 177 16:44:38 -42.237178 1.143703 BFGS: 178 16:44:38 -42.276718 1.084887 BFGS: 179 16:44:38 -42.397751 0.950348 BFGS: 180 16:44:38 -42.514342 0.862501 BFGS: 181 16:44:39 -42.635338 0.795320 BFGS: 182 16:44:39 -42.760249 0.739417 BFGS: 183 16:44:39 -42.887516 0.691085 BFGS: 184 16:44:39 -43.015791 0.675736 BFGS: 185 16:44:39 -43.144023 0.680577 BFGS: 186 16:44:39 -43.271432 0.679494 BFGS: 187 16:44:39 -43.397466 0.674489 BFGS: 188 16:44:39 -43.521764 0.666998 BFGS: 189 16:44:39 -43.644116 0.658032 BFGS: 190 16:44:39 -43.764424 0.648285 BFGS: 191 16:44:39 -43.882669 0.638186 BFGS: 192 16:44:39 -43.998876 0.627959 BFGS: 193 16:44:40 -44.113087 0.617658 BFGS: 194 16:44:40 -44.225338 0.607204 BFGS: 195 16:44:40 -44.335638 0.596406 BFGS: 196 16:44:40 -44.443958 0.585019 BFGS: 197 16:44:40 -44.550221 0.572765 BFGS: 198 16:44:40 -44.654303 0.559363 BFGS: 199 16:44:40 -44.756039 0.544568 BFGS: 200 16:44:41 -44.855227 0.528174 BFGS: 201 16:44:41 -44.951643 0.510051 BFGS: 202 16:44:41 -45.045051 0.490134 BFGS: 203 16:44:41 -45.135212 0.468442 BFGS: 204 16:44:41 -45.221899 0.445059 BFGS: 205 16:44:41 -45.304902 0.420133 BFGS: 206 16:44:41 -45.384033 0.393863 BFGS: 207 16:44:41 -45.459129 0.366486 BFGS: 208 16:44:41 -45.530055 0.338260 BFGS: 209 16:44:41 -45.596702 0.309457 BFGS: 210 16:44:41 -45.658986 0.288851 BFGS: 211 16:44:41 -45.716844 0.274065 BFGS: 212 16:44:42 -45.770158 0.258180 BFGS: 213 16:44:42 -45.819063 0.241103 BFGS: 214 16:44:42 -45.863453 0.222948 BFGS: 215 16:44:42 -45.903324 0.203761 BFGS: 216 16:44:42 -45.938679 0.183591 BFGS: 217 16:44:42 -45.969529 0.162486 BFGS: 218 16:44:42 -45.995890 0.140486 BFGS: 219 16:44:42 -46.017780 0.117624 BFGS: 220 16:44:42 -46.035225 0.093915 BFGS: 221 16:44:42 -46.048250 0.069343 BFGS: 222 16:44:42 -46.056890 0.043833 BFGS: 223 16:44:43 -46.061186 0.017116 BFGS: 224 16:44:43 -46.061738 0.010779 BFGS: 225 16:44:43 -46.061752 0.006291 BFGS: 226 16:44:43 -46.061759 0.000142 BFGS: 227 16:44:43 -46.061759 0.000077 BFGS: 228 16:44:43 -46.061759 0.000023 BFGS: 229 16:44:43 -46.061759 0.000001 BFGS: 230 16:44:43 -46.061759 0.000000 BFGS: 231 16:44:43 -46.061759 0.000000 BFGS: 232 16:44:44 -46.061759 0.000000 Minimization converged after 232 steps. Maximum force component: 2.617166547067282e-10 eV/Angstrom Maximum stress component: 2.314132488497788e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.51153722e-01 5.06906362e-33 0.00000000e+00] [7.48846278e-01 1.88018612e-33 0.00000000e+00] [0.00000000e+00 2.51153722e-01 4.20801033e-33] [0.00000000e+00 7.48846278e-01 3.43511047e-34] [5.01040834e-33 0.00000000e+00 2.51153722e-01] [1.89604900e-33 0.00000000e+00 7.48846278e-01] [7.51153722e-01 5.00000000e-01 5.00000000e-01] [2.48846278e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.51153722e-01 5.00000000e-01] [5.00000000e-01 2.48846278e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.51153722e-01] [5.00000000e-01 5.00000000e-01 2.48846278e-01]] cellpar = Cell([[8.970564231959383, -9.026556681774492e-33, -6.476670742543054e-34], [4.99923893470413e-32, 8.970564231959383, -1.4663820776639388e-17], [4.637356654406375e-34, -1.4663820776639413e-17, 8.970564231959383]]) forces = [[-2.61716655e-10 -2.61716655e-10 -2.61716655e-10] [ 2.61716655e-10 2.61716655e-10 -2.61716655e-10] [ 2.61716655e-10 -2.61716655e-10 2.61716655e-10] [-2.61716655e-10 2.61716655e-10 2.61716655e-10] [-2.61716655e-10 -2.61716655e-10 -2.61716655e-10] [ 2.61716655e-10 2.61716655e-10 -2.61716655e-10] [ 2.61716655e-10 -2.61716655e-10 2.61716655e-10] [-2.61716655e-10 2.61716655e-10 2.61716655e-10] [ 2.42335118e-11 -5.52853705e-32 6.72638674e-31] [-2.42335118e-11 1.47427655e-31 -2.21141482e-31] [ 4.42282964e-31 2.42335118e-11 -3.98346892e-29] [-1.35051835e-43 -2.42335118e-11 3.97333327e-29] [-7.37138273e-32 -3.92818355e-29 2.42335118e-11] [ 1.47427655e-31 3.93186924e-29 -2.42335118e-11] [ 2.42335118e-11 -2.43857365e-44 5.89710618e-31] [-2.42335118e-11 2.43852545e-44 -2.94855309e-31] [ 2.94855309e-31 2.42335118e-11 -3.96135477e-29] [-1.35051835e-43 -2.42335118e-11 3.96135477e-29] [ 1.25275774e-45 -3.93186924e-29 2.42335118e-11] [-1.25275774e-45 3.94661201e-29 -2.42335118e-11]] stress = [ 2.31413249e-12 2.31413249e-12 2.31413249e-12 1.46325099e-30 -2.90588551e-62 -3.45950176e-61] energy per atom = -2.303087965695809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI20_217_ce, while relaxed is A_cI20_229_ce. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.