element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 16:14:16 181.527282 360.268895 BFGS: 1 16:14:16 164.326513 327.600475 BFGS: 2 16:14:16 148.553080 297.914009 BFGS: 3 16:14:16 134.065206 270.858854 BFGS: 4 16:14:16 120.736559 246.146829 BFGS: 5 16:14:16 108.466637 223.543394 BFGS: 6 16:14:16 98.794924 205.790135 BFGS: 7 16:14:16 90.620310 190.752172 BFGS: 8 16:14:16 82.734123 176.113170 BFGS: 9 16:14:16 74.097942 159.849382 BFGS: 10 16:14:17 66.271291 144.883095 BFGS: 11 16:14:17 59.249170 131.297135 BFGS: 12 16:14:17 52.924673 118.960852 BFGS: 13 16:14:17 47.216092 107.763752 BFGS: 14 16:14:17 42.057108 97.611778 BFGS: 15 16:14:17 37.390791 88.421005 BFGS: 16 16:14:17 33.167092 80.112693 BFGS: 17 16:14:17 29.341538 72.609755 BFGS: 18 16:14:17 25.874479 65.835943 BFGS: 19 16:14:17 22.730677 59.715550 BFGS: 20 16:14:17 19.879002 54.176010 BFGS: 21 16:14:17 17.292115 49.149510 BFGS: 22 16:14:17 14.946055 44.575164 BFGS: 23 16:14:18 12.819725 40.400656 BFGS: 24 16:14:18 10.894343 36.582468 BFGS: 25 16:14:18 9.152875 33.085493 BFGS: 26 16:14:18 7.579586 29.882002 BFGS: 27 16:14:18 6.159670 26.949745 BFGS: 28 16:14:18 4.879064 24.270213 BFGS: 29 16:14:18 3.724446 21.826842 BFGS: 30 16:14:18 2.683407 19.603358 BFGS: 31 16:14:18 1.744805 17.583192 BFGS: 32 16:14:18 0.899097 15.749171 BFGS: 33 16:14:18 0.138492 14.084323 BFGS: 34 16:14:18 -0.543289 12.572960 BFGS: 35 16:14:19 -1.151629 11.201401 BFGS: 36 16:14:19 -1.691712 9.958219 BFGS: 37 16:14:19 -2.169035 8.833623 BFGS: 38 16:14:19 -2.589519 7.818887 BFGS: 39 16:14:19 -2.959300 6.905859 BFGS: 40 16:14:19 -3.284375 6.086602 BFGS: 41 16:14:19 -3.570261 5.353246 BFGS: 42 16:14:19 -3.821784 4.697931 BFGS: 43 16:14:19 -4.043011 4.112777 BFGS: 44 16:14:19 -4.237282 3.590122 BFGS: 45 16:14:19 -4.407331 3.122559 BFGS: 46 16:14:19 -4.555423 2.703136 BFGS: 47 16:14:19 -4.683485 2.325498 BFGS: 48 16:14:20 -4.793210 1.983994 BFGS: 49 16:14:20 -4.886133 1.673724 BFGS: 50 16:14:20 -4.963667 1.390531 BFGS: 51 16:14:20 -5.027121 1.130949 BFGS: 52 16:14:20 -5.077708 0.892118 BFGS: 53 16:14:20 -5.116546 0.671727 BFGS: 54 16:14:20 -5.144666 0.467791 BFGS: 55 16:14:20 -5.163007 0.278819 BFGS: 56 16:14:20 -5.172438 0.137421 BFGS: 57 16:14:20 -5.174233 0.102325 BFGS: 58 16:14:20 -5.174399 0.070597 BFGS: 59 16:14:20 -5.174535 0.013301 BFGS: 60 16:14:20 -5.174548 0.002297 BFGS: 61 16:14:21 -5.174549 0.000577 BFGS: 62 16:14:21 -5.174549 0.000199 BFGS: 63 16:14:21 -5.174549 0.000042 BFGS: 64 16:14:21 -5.174549 0.000005 BFGS: 65 16:14:21 -5.174549 0.000001 BFGS: 66 16:14:21 -5.174549 0.000000 BFGS: 67 16:14:21 -5.174549 0.000000 BFGS: 68 16:14:21 -5.174549 0.000000 BFGS: 69 16:14:21 -5.174549 0.000000 BFGS: 70 16:14:21 -5.174549 0.000000 BFGS: 71 16:14:21 -5.174549 0.000000 Minimization converged after 71 steps. Maximum force component: 9.37499973485689e-11 eV/Angstrom Maximum stress component: 1.8161658480706852e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 2.02737511e-34 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[5.478543336085388, 1.5391368902926892e-33, 0.0], [7.103513051474711e-34, 3.12333718039143, 0.0], [0.0, 0.0, 3.16303847024156]]) forces = [[ 1.34903779e-98 5.93157196e-65 9.37499973e-11] [-1.34903779e-98 -5.93157196e-65 -9.37499973e-11]] stress = [-1.81616585e-10 4.57686170e-11 -5.50798208e-11 0.00000000e+00 0.00000000e+00 -4.50211417e-35] energy per atom = -2.587274420712298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.