element(s): ['N'] AFLOW prototype label: A_tP4_136_f 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: ['4.2482', '1.3389436', '0.092623864'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 18:00:04 325.405645 468.696731 BFGS: 1 18:00:04 240.579434 354.558139 BFGS: 2 18:00:04 213.969305 321.609393 BFGS: 3 18:00:04 192.139414 294.455308 BFGS: 4 18:00:04 172.483682 269.663086 BFGS: 5 18:00:05 154.289813 246.334797 BFGS: 6 18:00:05 137.262693 224.132023 BFGS: 7 18:00:05 121.686193 203.490893 BFGS: 8 18:00:05 109.698986 187.393044 BFGS: 9 18:00:06 100.165586 174.469795 BFGS: 10 18:00:06 92.371383 163.838984 BFGS: 11 18:00:06 85.844362 154.904169 BFGS: 12 18:00:06 80.261220 147.248209 BFGS: 13 18:00:06 75.393814 140.570905 BFGS: 14 18:00:07 71.077427 134.651128 BFGS: 15 18:00:07 67.190645 129.323106 BFGS: 16 18:00:07 63.643055 124.461564 BFGS: 17 18:00:07 60.367036 119.971433 BFGS: 18 18:00:07 57.312609 115.781983 BFGS: 19 18:00:07 54.444273 111.843089 BFGS: 20 18:00:07 51.739117 108.123723 BFGS: 21 18:00:08 49.185522 104.610051 BFGS: 22 18:00:08 46.781733 101.304632 BFGS: 23 18:00:08 44.533474 98.222827 BFGS: 24 18:00:08 42.449946 95.386346 BFGS: 25 18:00:08 40.538071 92.814586 BFGS: 26 18:00:08 38.795448 90.512273 BFGS: 27 18:00:09 37.202596 88.456760 BFGS: 28 18:00:09 35.710888 86.576373 BFGS: 29 18:00:09 33.985491 84.334169 BFGS: 30 18:00:09 30.455540 79.169929 BFGS: 31 18:00:10 15.572680 55.144635 BFGS: 32 18:00:10 5.489973 38.209078 BFGS: 33 18:00:10 -1.383177 26.323283 BFGS: 34 18:00:10 -6.035375 18.043796 BFGS: 35 18:00:11 -9.180297 12.282187 BFGS: 36 18:00:11 -11.308185 8.263324 BFGS: 37 18:00:11 -12.745303 5.458294 BFGS: 38 18:00:11 -13.707565 3.795622 BFGS: 39 18:00:12 -14.340622 2.885317 BFGS: 40 18:00:12 -14.745037 1.892658 BFGS: 41 18:00:12 -14.989738 0.834397 BFGS: 42 18:00:12 -15.119778 0.462754 BFGS: 43 18:00:12 -15.163633 1.018216 BFGS: 44 18:00:12 -15.175373 1.139709 BFGS: 45 18:00:12 -15.189876 1.024199 BFGS: 46 18:00:13 -15.195674 0.747231 BFGS: 47 18:00:13 -15.196981 0.570047 BFGS: 48 18:00:13 -15.197385 0.472658 BFGS: 49 18:00:13 -15.197543 0.406774 BFGS: 50 18:00:13 -15.197599 0.383100 BFGS: 51 18:00:13 -15.197623 0.365077 BFGS: 52 18:00:14 -15.197625 0.365957 BFGS: 53 18:00:14 -15.197635 0.372584 BFGS: 54 18:00:14 -15.197645 0.376599 BFGS: 55 18:00:14 -15.197686 0.388272 BFGS: 56 18:00:14 -15.197778 0.403913 BFGS: 57 18:00:14 -15.198035 0.430705 BFGS: 58 18:00:14 -15.198690 0.471471 BFGS: 59 18:00:15 -15.200398 0.533579 BFGS: 60 18:00:15 -15.204605 0.616674 BFGS: 61 18:00:15 -15.213412 0.682166 BFGS: 62 18:00:15 -15.224374 0.572665 BFGS: 63 18:00:15 -15.231805 0.240361 BFGS: 64 18:00:15 -15.233993 0.019140 BFGS: 65 18:00:15 -15.234130 0.013317 BFGS: 66 18:00:16 -15.234150 0.002450 BFGS: 67 18:00:16 -15.234150 0.000127 BFGS: 68 18:00:16 -15.234150 0.000004 BFGS: 69 18:00:16 -15.234150 0.000000 BFGS: 70 18:00:16 -15.234150 0.000000 Minimization converged after 70 steps. Maximum force component: 5.4885657513406033e-11 eV/Angstrom Maximum stress component: 2.455336042928032e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 3.51238557e-33] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01]] cellpar = Cell([[4.962874273628361, -2.9590594886296224e-34, -3.4123934425497347e-32], [-2.1618889335544935e-34, 4.9628742736283655, 8.954112831469127e-17], [-6.48810843013606e-33, 1.1803056859886915e-16, 3.509282053050606]]) forces = [[ 5.48856575e-11 5.48856575e-11 9.90257547e-28] [-5.48856575e-11 -5.48856575e-11 -9.90257547e-28] [-5.48856575e-11 5.48856575e-11 9.90257547e-28] [ 5.48856575e-11 -5.48856575e-11 -9.90257547e-28]] stress = [-1.34431850e-12 -1.34431850e-12 -2.45533604e-12 5.10931857e-29 -2.15668309e-46 -1.43162963e-62] energy per atom = -3.808537599545151 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP4_136_f, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.