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 17:45:36 1770.809264 300.2215 BFGS: 1 17:45:36 1523.043996 257.9209 BFGS: 2 17:45:36 1414.240951 239.5131 BFGS: 3 17:45:36 1346.991201 227.7746 BFGS: 4 17:45:36 1291.739205 216.2146 BFGS: 5 17:45:36 1235.521180 203.5199 BFGS: 6 17:45:36 1183.504683 194.7146 BFGS: 7 17:45:36 1140.648681 187.9001 BFGS: 8 17:45:36 1103.049168 181.9914 BFGS: 9 17:45:36 1068.930121 176.6664 BFGS: 10 17:45:36 1037.303728 171.7524 BFGS: 11 17:45:36 1007.567799 167.1442 BFGS: 12 17:45:36 979.333028 162.7737 BFGS: 13 17:45:36 952.336620 158.5949 BFGS: 14 17:45:36 926.395245 154.5761 BFGS: 15 17:45:36 901.376877 150.6943 BFGS: 16 17:45:36 877.184658 146.9329 BFGS: 17 17:45:37 853.745828 143.2794 BFGS: 18 17:45:37 831.003849 139.7244 BFGS: 19 17:45:37 808.914758 136.2606 BFGS: 20 17:45:37 787.443455 132.8824 BFGS: 21 17:45:37 766.560386 129.5851 BFGS: 22 17:45:37 746.241278 126.3651 BFGS: 23 17:45:37 726.465299 123.2192 BFGS: 24 17:45:37 707.214251 120.1449 BFGS: 25 17:45:37 688.471927 117.5302 BFGS: 26 17:45:37 670.223640 115.2140 BFGS: 27 17:45:37 652.455825 112.9508 BFGS: 28 17:45:37 635.155861 110.7389 BFGS: 29 17:45:37 618.311841 108.5776 BFGS: 30 17:45:37 601.912390 106.4654 BFGS: 31 17:45:37 585.946599 104.4015 BFGS: 32 17:45:37 570.403927 102.3848 BFGS: 33 17:45:37 555.274105 100.4144 BFGS: 34 17:45:37 540.547164 98.4893 BFGS: 35 17:45:37 526.213342 96.6089 BFGS: 36 17:45:37 512.263067 94.7722 BFGS: 37 17:45:37 498.686916 92.9784 BFGS: 38 17:45:37 485.475603 91.2266 BFGS: 39 17:45:37 472.620012 89.5161 BFGS: 40 17:45:37 460.111180 87.8462 BFGS: 41 17:45:37 447.940278 86.2161 BFGS: 42 17:45:38 436.098631 84.6250 BFGS: 43 17:45:38 424.577501 83.0721 BFGS: 44 17:45:38 413.368416 81.5569 BFGS: 45 17:45:38 402.463044 80.0784 BFGS: 46 17:45:38 391.853162 78.6360 BFGS: 47 17:45:38 381.530675 77.2290 BFGS: 48 17:45:38 371.487619 75.8567 BFGS: 49 17:45:38 361.716174 74.5184 BFGS: 50 17:45:38 352.208617 73.2133 BFGS: 51 17:45:38 342.957385 71.9409 BFGS: 52 17:45:38 333.955063 70.7003 BFGS: 53 17:45:38 325.194414 69.4910 BFGS: 54 17:45:38 316.668284 68.3123 BFGS: 55 17:45:38 308.369670 67.1635 BFGS: 56 17:45:38 300.291741 66.0440 BFGS: 57 17:45:38 292.427817 64.9531 BFGS: 58 17:45:38 284.771375 63.8903 BFGS: 59 17:45:38 277.316046 62.8550 BFGS: 60 17:45:38 270.055619 61.8463 BFGS: 61 17:45:38 262.984036 60.8639 BFGS: 62 17:45:38 256.095384 59.9073 BFGS: 63 17:45:38 249.383936 58.9757 BFGS: 64 17:45:38 242.844097 58.0686 BFGS: 65 17:45:38 236.470458 57.1856 BFGS: 66 17:45:38 230.257715 56.3261 BFGS: 67 17:45:38 224.200766 55.4896 BFGS: 68 17:45:39 218.294646 54.6756 BFGS: 69 17:45:39 212.534532 53.8835 BFGS: 70 17:45:39 206.915742 53.1129 BFGS: 71 17:45:39 201.433758 52.3635 BFGS: 72 17:45:39 196.084194 51.6346 BFGS: 73 17:45:39 190.862809 50.9258 BFGS: 74 17:45:39 185.765486 50.2366 BFGS: 75 17:45:39 180.788234 49.5666 BFGS: 76 17:45:39 175.927211 48.9153 BFGS: 77 17:45:39 171.178681 48.2823 BFGS: 78 17:45:39 166.539024 47.6670 BFGS: 79 17:45:39 162.004749 47.0690 BFGS: 80 17:45:39 157.572462 46.4878 BFGS: 81 17:45:39 153.238886 45.9230 BFGS: 82 17:45:39 149.000867 45.3739 BFGS: 83 17:45:39 144.855283 44.8401 BFGS: 84 17:45:39 140.799181 44.3211 BFGS: 85 17:45:39 136.829624 43.8162 BFGS: 86 17:45:39 132.943783 43.3251 BFGS: 87 17:45:39 129.138926 42.8470 BFGS: 88 17:45:39 125.412401 42.3815 BFGS: 89 17:45:39 121.761636 41.9279 BFGS: 90 17:45:39 118.184125 41.4857 BFGS: 91 17:45:39 114.677428 41.0543 BFGS: 92 17:45:39 111.239186 40.6330 BFGS: 93 17:45:40 107.867095 40.2212 BFGS: 94 17:45:40 104.558920 39.8184 BFGS: 95 17:45:40 101.312486 39.4239 BFGS: 96 17:45:40 98.125683 39.0371 BFGS: 97 17:45:40 94.996460 38.6574 BFGS: 98 17:45:40 91.922828 38.2841 BFGS: 99 17:45:40 88.902880 37.9168 BFGS: 100 17:45:40 85.934712 37.5548 BFGS: 101 17:45:40 83.016527 37.1974 BFGS: 102 17:45:40 80.146575 36.8442 BFGS: 103 17:45:40 77.323190 36.4945 BFGS: 104 17:45:40 74.544707 36.1479 BFGS: 105 17:45:40 71.809579 35.8037 BFGS: 106 17:45:40 69.116304 35.4615 BFGS: 107 17:45:40 66.463443 35.1207 BFGS: 108 17:45:40 63.849620 34.7809 BFGS: 109 17:45:40 61.273524 34.4415 BFGS: 110 17:45:40 58.733904 34.1022 BFGS: 111 17:45:40 56.229578 33.7624 BFGS: 112 17:45:40 53.759424 33.4219 BFGS: 113 17:45:40 51.322382 33.0801 BFGS: 114 17:45:40 48.917458 32.7367 BFGS: 115 17:45:40 46.543714 32.3913 BFGS: 116 17:45:40 44.200275 32.0437 BFGS: 117 17:45:40 41.886322 31.6934 BFGS: 118 17:45:40 39.601090 31.3402 BFGS: 119 17:45:40 37.343870 30.9838 BFGS: 120 17:45:41 35.113999 30.6239 BFGS: 121 17:45:41 32.910867 30.2603 BFGS: 122 17:45:41 30.733904 29.8927 BFGS: 123 17:45:41 28.582581 29.5209 BFGS: 124 17:45:41 26.456411 29.1445 BFGS: 125 17:45:41 24.354939 28.7635 BFGS: 126 17:45:41 22.277745 28.3775 BFGS: 127 17:45:41 20.224441 27.9863 BFGS: 128 17:45:41 18.194669 27.5897 BFGS: 129 17:45:41 16.188099 27.1875 BFGS: 130 17:45:41 14.204433 26.7792 BFGS: 131 17:45:41 12.243402 26.3647 BFGS: 132 17:45:41 10.304773 25.9436 BFGS: 133 17:45:41 8.388351 25.5156 BFGS: 134 17:45:41 6.493985 25.0803 BFGS: 135 17:45:41 4.621573 24.6374 BFGS: 136 17:45:41 2.771077 24.1864 BFGS: 137 17:45:41 0.942525 23.7269 BFGS: 138 17:45:41 -0.863969 23.2584 BFGS: 139 17:45:41 -2.648196 22.7803 BFGS: 140 17:45:41 -4.409835 22.2921 BFGS: 141 17:45:41 -6.148434 21.7933 BFGS: 142 17:45:41 -7.863398 21.2832 BFGS: 143 17:45:41 -9.553966 20.7612 BFGS: 144 17:45:41 -11.219196 20.2267 BFGS: 145 17:45:41 -12.857948 19.6789 BFGS: 146 17:45:42 -14.468866 19.1174 BFGS: 147 17:45:42 -16.050367 18.5413 BFGS: 148 17:45:42 -17.600627 17.9500 BFGS: 149 17:45:42 -19.117580 17.3430 BFGS: 150 17:45:42 -20.598905 16.7196 BFGS: 151 17:45:42 -22.042027 16.0791 BFGS: 152 17:45:42 -23.444119 15.4211 BFGS: 153 17:45:42 -24.802097 14.7450 BFGS: 154 17:45:42 -26.112621 14.0500 BFGS: 155 17:45:42 -27.372092 13.3355 BFGS: 156 17:45:42 -28.576645 12.6008 BFGS: 157 17:45:42 -29.722148 11.8447 BFGS: 158 17:45:42 -30.804259 11.0662 BFGS: 159 17:45:42 -31.818463 10.2634 BFGS: 160 17:45:42 -32.760329 9.4345 BFGS: 161 17:45:42 -33.625995 8.5768 BFGS: 162 17:45:42 -34.412969 7.6867 BFGS: 163 17:45:42 -35.121877 6.7598 BFGS: 164 17:45:42 -35.758805 5.7901 BFGS: 165 17:45:42 -36.338286 4.7686 BFGS: 166 17:45:42 -36.885716 4.9157 BFGS: 167 17:45:42 -37.439819 4.9962 BFGS: 168 17:45:42 -38.063053 4.9178 BFGS: 169 17:45:42 -38.880157 4.4958 BFGS: 170 17:45:42 -39.903143 3.5002 BFGS: 171 17:45:42 -40.900775 2.8366 BFGS: 172 17:45:43 -41.532210 2.5039 BFGS: 173 17:45:43 -41.927708 1.9277 BFGS: 174 17:45:43 -42.152866 1.3036 BFGS: 175 17:45:43 -42.203560 1.2136 BFGS: 176 17:45:43 -42.209634 1.2002 BFGS: 177 17:45:43 -42.237178 1.1437 BFGS: 178 17:45:43 -42.276718 1.0849 BFGS: 179 17:45:43 -42.397751 0.9503 BFGS: 180 17:45:43 -42.514342 0.8625 BFGS: 181 17:45:43 -42.635338 0.7953 BFGS: 182 17:45:43 -42.760249 0.7394 BFGS: 183 17:45:43 -42.887516 0.6911 BFGS: 184 17:45:43 -43.015791 0.6757 BFGS: 185 17:45:43 -43.144023 0.6806 BFGS: 186 17:45:43 -43.271432 0.6795 BFGS: 187 17:45:43 -43.397466 0.6745 BFGS: 188 17:45:43 -43.521764 0.6670 BFGS: 189 17:45:43 -43.644116 0.6580 BFGS: 190 17:45:43 -43.764424 0.6483 BFGS: 191 17:45:43 -43.882669 0.6382 BFGS: 192 17:45:43 -43.998876 0.6280 BFGS: 193 17:45:43 -44.113087 0.6177 BFGS: 194 17:45:43 -44.225338 0.6072 BFGS: 195 17:45:43 -44.335638 0.5964 BFGS: 196 17:45:43 -44.443958 0.5850 BFGS: 197 17:45:43 -44.550221 0.5728 BFGS: 198 17:45:44 -44.654303 0.5594 BFGS: 199 17:45:44 -44.756039 0.5446 BFGS: 200 17:45:44 -44.855227 0.5282 BFGS: 201 17:45:44 -44.951643 0.5101 BFGS: 202 17:45:44 -45.045051 0.4901 BFGS: 203 17:45:44 -45.135212 0.4684 BFGS: 204 17:45:44 -45.221899 0.4451 BFGS: 205 17:45:44 -45.304902 0.4201 BFGS: 206 17:45:44 -45.384033 0.3939 BFGS: 207 17:45:44 -45.459129 0.3665 BFGS: 208 17:45:44 -45.530055 0.3383 BFGS: 209 17:45:44 -45.596702 0.3095 BFGS: 210 17:45:44 -45.658986 0.2889 BFGS: 211 17:45:44 -45.716844 0.2741 BFGS: 212 17:45:44 -45.770158 0.2582 BFGS: 213 17:45:44 -45.819063 0.2411 BFGS: 214 17:45:44 -45.863453 0.2229 BFGS: 215 17:45:44 -45.903324 0.2038 BFGS: 216 17:45:44 -45.938679 0.1836 BFGS: 217 17:45:44 -45.969529 0.1625 BFGS: 218 17:45:44 -45.995890 0.1405 BFGS: 219 17:45:44 -46.017780 0.1176 BFGS: 220 17:45:44 -46.035225 0.0939 BFGS: 221 17:45:44 -46.048250 0.0693 BFGS: 222 17:45:44 -46.056890 0.0438 BFGS: 223 17:45:45 -46.061186 0.0171 BFGS: 224 17:45:45 -46.061738 0.0108 BFGS: 225 17:45:45 -46.061752 0.0063 BFGS: 226 17:45:45 -46.061759 0.0001 BFGS: 227 17:45:45 -46.061759 0.0001 BFGS: 228 17:45:45 -46.061759 0.0000 BFGS: 229 17:45:45 -46.061759 0.0000 BFGS: 230 17:45:45 -46.061759 0.0000 BFGS: 231 17:45:45 -46.061759 0.0000 BFGS: 232 17:45:45 -46.061759 0.0000 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.