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 15:59:02 1770.809264 300.221540 BFGS: 1 15:59:02 1523.043996 257.920939 BFGS: 2 15:59:02 1414.240951 239.513058 BFGS: 3 15:59:02 1346.991201 227.774565 BFGS: 4 15:59:02 1291.739205 216.214558 BFGS: 5 15:59:02 1235.521180 203.519873 BFGS: 6 15:59:02 1183.504683 194.714564 BFGS: 7 15:59:02 1140.648681 187.900148 BFGS: 8 15:59:02 1103.049168 181.991404 BFGS: 9 15:59:02 1068.930121 176.666401 BFGS: 10 15:59:02 1037.303728 171.752427 BFGS: 11 15:59:02 1007.567799 167.144224 BFGS: 12 15:59:02 979.333028 162.773682 BFGS: 13 15:59:02 952.336620 158.594942 BFGS: 14 15:59:02 926.395245 154.576145 BFGS: 15 15:59:02 901.376877 150.694346 BFGS: 16 15:59:02 877.184658 146.932912 BFGS: 17 15:59:02 853.745828 143.279405 BFGS: 18 15:59:02 831.003849 139.724379 BFGS: 19 15:59:03 808.914758 136.260579 BFGS: 20 15:59:03 787.443455 132.882395 BFGS: 21 15:59:03 766.560386 129.585146 BFGS: 22 15:59:03 746.241278 126.365108 BFGS: 23 15:59:03 726.465299 123.219236 BFGS: 24 15:59:03 707.214251 120.144916 BFGS: 25 15:59:03 688.471927 117.530183 BFGS: 26 15:59:03 670.223640 115.214046 BFGS: 27 15:59:03 652.455825 112.950818 BFGS: 28 15:59:03 635.155861 110.738932 BFGS: 29 15:59:03 618.311841 108.577588 BFGS: 30 15:59:03 601.912390 106.465419 BFGS: 31 15:59:03 585.946599 104.401494 BFGS: 32 15:59:03 570.403927 102.384803 BFGS: 33 15:59:03 555.274105 100.414405 BFGS: 34 15:59:03 540.547164 98.489337 BFGS: 35 15:59:03 526.213342 96.608922 BFGS: 36 15:59:03 512.263067 94.772219 BFGS: 37 15:59:03 498.686916 92.978352 BFGS: 38 15:59:03 485.475603 91.226562 BFGS: 39 15:59:03 472.620012 89.516133 BFGS: 40 15:59:03 460.111180 87.846212 BFGS: 41 15:59:03 447.940278 86.216097 BFGS: 42 15:59:03 436.098631 84.624986 BFGS: 43 15:59:04 424.577501 83.072106 BFGS: 44 15:59:04 413.368416 81.556869 BFGS: 45 15:59:04 402.463044 80.078439 BFGS: 46 15:59:04 391.853162 78.636001 BFGS: 47 15:59:04 381.530675 77.229027 BFGS: 48 15:59:04 371.487619 75.856684 BFGS: 49 15:59:04 361.716174 74.518427 BFGS: 50 15:59:04 352.208617 73.213324 BFGS: 51 15:59:04 342.957385 71.940859 BFGS: 52 15:59:04 333.955063 70.700278 BFGS: 53 15:59:04 325.194414 69.490967 BFGS: 54 15:59:04 316.668284 68.312302 BFGS: 55 15:59:04 308.369670 67.163479 BFGS: 56 15:59:04 300.291741 66.043980 BFGS: 57 15:59:04 292.427817 64.953116 BFGS: 58 15:59:04 284.771375 63.890298 BFGS: 59 15:59:04 277.316046 62.854988 BFGS: 60 15:59:04 270.055619 61.846312 BFGS: 61 15:59:04 262.984036 60.863933 BFGS: 62 15:59:04 256.095384 59.907252 BFGS: 63 15:59:04 249.383936 58.975653 BFGS: 64 15:59:04 242.844097 58.068622 BFGS: 65 15:59:04 236.470458 57.185581 BFGS: 66 15:59:04 230.257715 56.326102 BFGS: 67 15:59:04 224.200766 55.489614 BFGS: 68 15:59:04 218.294646 54.675574 BFGS: 69 15:59:05 212.534532 53.883527 BFGS: 70 15:59:05 206.915742 53.112948 BFGS: 71 15:59:05 201.433758 52.363498 BFGS: 72 15:59:05 196.084194 51.634551 BFGS: 73 15:59:05 190.862809 50.925753 BFGS: 74 15:59:05 185.765486 50.236611 BFGS: 75 15:59:05 180.788234 49.566627 BFGS: 76 15:59:05 175.927211 48.915343 BFGS: 77 15:59:05 171.178681 48.282293 BFGS: 78 15:59:05 166.539024 47.667010 BFGS: 79 15:59:05 162.004749 47.069022 BFGS: 80 15:59:05 157.572462 46.487835 BFGS: 81 15:59:05 153.238886 45.922950 BFGS: 82 15:59:05 149.000867 45.373895 BFGS: 83 15:59:05 144.855283 44.840098 BFGS: 84 15:59:05 140.799181 44.321053 BFGS: 85 15:59:05 136.829624 43.816239 BFGS: 86 15:59:05 132.943783 43.325084 BFGS: 87 15:59:05 129.138926 42.847033 BFGS: 88 15:59:05 125.412401 42.381512 BFGS: 89 15:59:05 121.761636 41.927935 BFGS: 90 15:59:05 118.184125 41.485717 BFGS: 91 15:59:05 114.677428 41.054266 BFGS: 92 15:59:05 111.239186 40.632962 BFGS: 93 15:59:05 107.867095 40.221203 BFGS: 94 15:59:05 104.558920 39.818386 BFGS: 95 15:59:06 101.312486 39.423867 BFGS: 96 15:59:06 98.125683 39.037069 BFGS: 97 15:59:06 94.996460 38.657366 BFGS: 98 15:59:06 91.922828 38.284146 BFGS: 99 15:59:06 88.902880 37.916790 BFGS: 100 15:59:06 85.934712 37.554754 BFGS: 101 15:59:06 83.016527 37.197417 BFGS: 102 15:59:06 80.146575 36.844197 BFGS: 103 15:59:06 77.323190 36.494547 BFGS: 104 15:59:06 74.544707 36.147897 BFGS: 105 15:59:06 71.809579 35.803728 BFGS: 106 15:59:06 69.116304 35.461499 BFGS: 107 15:59:06 66.463443 35.120710 BFGS: 108 15:59:06 63.849620 34.780879 BFGS: 109 15:59:06 61.273524 34.441514 BFGS: 110 15:59:06 58.733904 34.102182 BFGS: 111 15:59:06 56.229578 33.762431 BFGS: 112 15:59:06 53.759424 33.421860 BFGS: 113 15:59:06 51.322382 33.080066 BFGS: 114 15:59:06 48.917458 32.736669 BFGS: 115 15:59:06 46.543714 32.391319 BFGS: 116 15:59:06 44.200275 32.043674 BFGS: 117 15:59:06 41.886322 31.693406 BFGS: 118 15:59:06 39.601090 31.340219 BFGS: 119 15:59:06 37.343870 30.983827 BFGS: 120 15:59:06 35.113999 30.623946 BFGS: 121 15:59:07 32.910867 30.260336 BFGS: 122 15:59:07 30.733904 29.892712 BFGS: 123 15:59:07 28.582581 29.520870 BFGS: 124 15:59:07 26.456411 29.144548 BFGS: 125 15:59:07 24.354939 28.763486 BFGS: 126 15:59:07 22.277745 28.377524 BFGS: 127 15:59:07 20.224441 27.986348 BFGS: 128 15:59:07 18.194669 27.589739 BFGS: 129 15:59:07 16.188099 27.187457 BFGS: 130 15:59:07 14.204433 26.779178 BFGS: 131 15:59:07 12.243402 26.364656 BFGS: 132 15:59:07 10.304773 25.943562 BFGS: 133 15:59:07 8.388351 25.515579 BFGS: 134 15:59:07 6.493985 25.080317 BFGS: 135 15:59:07 4.621573 24.637401 BFGS: 136 15:59:07 2.771077 24.186414 BFGS: 137 15:59:07 0.942525 23.726887 BFGS: 138 15:59:07 -0.863969 23.258353 BFGS: 139 15:59:07 -2.648196 22.780282 BFGS: 140 15:59:07 -4.409835 22.292118 BFGS: 141 15:59:07 -6.148434 21.793296 BFGS: 142 15:59:07 -7.863398 21.283193 BFGS: 143 15:59:07 -9.553966 20.761201 BFGS: 144 15:59:07 -11.219196 20.226673 BFGS: 145 15:59:07 -12.857948 19.678945 BFGS: 146 15:59:07 -14.468866 19.117361 BFGS: 147 15:59:08 -16.050367 18.541268 BFGS: 148 15:59:08 -17.600627 17.950022 BFGS: 149 15:59:08 -19.117580 17.342994 BFGS: 150 15:59:08 -20.598905 16.719565 BFGS: 151 15:59:08 -22.042027 16.079142 BFGS: 152 15:59:08 -23.444119 15.421136 BFGS: 153 15:59:08 -24.802097 14.744959 BFGS: 154 15:59:08 -26.112621 14.049984 BFGS: 155 15:59:08 -27.372092 13.335518 BFGS: 156 15:59:08 -28.576645 12.600755 BFGS: 157 15:59:08 -29.722148 11.844741 BFGS: 158 15:59:08 -30.804259 11.066158 BFGS: 159 15:59:08 -31.818463 10.263445 BFGS: 160 15:59:08 -32.760329 9.434526 BFGS: 161 15:59:08 -33.625995 8.576781 BFGS: 162 15:59:08 -34.412969 7.686669 BFGS: 163 15:59:08 -35.121877 6.759766 BFGS: 164 15:59:08 -35.758805 5.790059 BFGS: 165 15:59:08 -36.338286 4.768578 BFGS: 166 15:59:08 -36.885716 4.915737 BFGS: 167 15:59:08 -37.439819 4.996185 BFGS: 168 15:59:08 -38.063053 4.917807 BFGS: 169 15:59:08 -38.880157 4.495759 BFGS: 170 15:59:08 -39.903143 3.500234 BFGS: 171 15:59:08 -40.900775 2.836555 BFGS: 172 15:59:08 -41.532210 2.503892 BFGS: 173 15:59:09 -41.927708 1.927704 BFGS: 174 15:59:09 -42.152866 1.303604 BFGS: 175 15:59:09 -42.203560 1.213572 BFGS: 176 15:59:09 -42.209634 1.200239 BFGS: 177 15:59:09 -42.237178 1.143703 BFGS: 178 15:59:09 -42.276718 1.084887 BFGS: 179 15:59:09 -42.397751 0.950348 BFGS: 180 15:59:09 -42.514342 0.862501 BFGS: 181 15:59:09 -42.635338 0.795320 BFGS: 182 15:59:09 -42.760249 0.739417 BFGS: 183 15:59:09 -42.887516 0.691085 BFGS: 184 15:59:09 -43.015791 0.675736 BFGS: 185 15:59:09 -43.144023 0.680577 BFGS: 186 15:59:09 -43.271432 0.679494 BFGS: 187 15:59:09 -43.397466 0.674489 BFGS: 188 15:59:09 -43.521764 0.666998 BFGS: 189 15:59:09 -43.644116 0.658032 BFGS: 190 15:59:09 -43.764424 0.648285 BFGS: 191 15:59:09 -43.882669 0.638186 BFGS: 192 15:59:09 -43.998876 0.627959 BFGS: 193 15:59:09 -44.113087 0.617658 BFGS: 194 15:59:09 -44.225338 0.607204 BFGS: 195 15:59:09 -44.335638 0.596406 BFGS: 196 15:59:09 -44.443958 0.585019 BFGS: 197 15:59:09 -44.550221 0.572765 BFGS: 198 15:59:10 -44.654303 0.559363 BFGS: 199 15:59:10 -44.756039 0.544568 BFGS: 200 15:59:10 -44.855227 0.528174 BFGS: 201 15:59:10 -44.951643 0.510051 BFGS: 202 15:59:10 -45.045051 0.490134 BFGS: 203 15:59:10 -45.135212 0.468442 BFGS: 204 15:59:10 -45.221899 0.445059 BFGS: 205 15:59:10 -45.304902 0.420133 BFGS: 206 15:59:10 -45.384033 0.393863 BFGS: 207 15:59:10 -45.459129 0.366486 BFGS: 208 15:59:10 -45.530055 0.338260 BFGS: 209 15:59:10 -45.596702 0.309457 BFGS: 210 15:59:10 -45.658986 0.288851 BFGS: 211 15:59:10 -45.716844 0.274065 BFGS: 212 15:59:10 -45.770158 0.258180 BFGS: 213 15:59:10 -45.819063 0.241103 BFGS: 214 15:59:10 -45.863453 0.222948 BFGS: 215 15:59:10 -45.903324 0.203761 BFGS: 216 15:59:10 -45.938679 0.183591 BFGS: 217 15:59:10 -45.969529 0.162486 BFGS: 218 15:59:10 -45.995890 0.140486 BFGS: 219 15:59:10 -46.017780 0.117624 BFGS: 220 15:59:10 -46.035225 0.093915 BFGS: 221 15:59:10 -46.048250 0.069343 BFGS: 222 15:59:10 -46.056890 0.043833 BFGS: 223 15:59:10 -46.061186 0.017116 BFGS: 224 15:59:11 -46.061738 0.010779 BFGS: 225 15:59:11 -46.061752 0.006291 BFGS: 226 15:59:11 -46.061759 0.000142 BFGS: 227 15:59:11 -46.061759 0.000077 BFGS: 228 15:59:11 -46.061759 0.000023 BFGS: 229 15:59:11 -46.061759 0.000001 BFGS: 230 15:59:11 -46.061759 0.000000 BFGS: 231 15:59:11 -46.061759 0.000000 BFGS: 232 15:59:11 -46.061759 0.000000 Minimization converged after 232 steps. Maximum force component: 2.6170685956345594e-10 eV/Angstrom Maximum stress component: 2.314183671818241e-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 3.35890947e-33 0.00000000e+00] [7.48846278e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.51153722e-01 2.91984390e-33] [0.00000000e+00 7.48846278e-01 0.00000000e+00] [3.63122609e-33 7.72899856e-34 2.51153722e-01] [0.00000000e+00 6.87022094e-34 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, 1.865397377600042e-32, 1.0166547763016928e-32], [3.167639823399974e-32, 8.970564231959383, 1.705887439902885e-17], [-1.1534756522067721e-32, 1.7058874399028884e-17, 8.970564231959383]]) forces = [[-2.61706860e-10 -2.61706860e-10 -2.61706860e-10] [ 2.61706860e-10 2.61706860e-10 -2.61706860e-10] [ 2.61706860e-10 -2.61706860e-10 2.61706860e-10] [-2.61706860e-10 2.61706860e-10 2.61706860e-10] [-2.61706860e-10 -2.61706860e-10 -2.61706860e-10] [ 2.61706860e-10 2.61706860e-10 -2.61706860e-10] [ 2.61706860e-10 -2.61706860e-10 2.61706860e-10] [-2.61706860e-10 2.61706860e-10 2.61706860e-10] [ 2.42305299e-11 -1.47427655e-31 4.42282964e-31] [-2.42305299e-11 4.14640279e-31 4.97568334e-31] [-3.31712223e-31 2.42305299e-11 4.56725636e-29] [-1.47427655e-31 -2.42305299e-11 -4.62254173e-29] [ 4.42282964e-31 4.56357067e-29 2.42305299e-11] [ 7.37138273e-32 -4.61977746e-29 -2.42305299e-11] [ 2.42305299e-11 -1.47427655e-31 4.42282964e-31] [-2.42305299e-11 2.94855309e-31 2.94855309e-31] [-2.94855309e-31 2.42305299e-11 4.57831344e-29] [ 2.94855309e-31 -2.42305299e-11 -4.57831344e-29] [-1.47427655e-31 4.56357067e-29 2.42305299e-11] [ 3.11567094e-44 -4.57831344e-29 -2.42305299e-11]] stress = [2.31418367e-12 2.31418367e-12 2.31418367e-12 1.37748080e-29 2.55287581e-35 1.25440155e-52] energy per atom = -2.30308796569581 =============================================== 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.