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_NordAlbeErhart_2003_GaN__SM_333071728528_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 17:44:13 -35.659454 29.5197 BFGS: 1 17:44:13 -48.539046 9.1970 BFGS: 2 17:44:13 -52.428674 7.3280 BFGS: 3 17:44:13 -53.396209 1.9705 BFGS: 4 17:44:13 -53.526444 2.1043 BFGS: 5 17:44:13 -54.497165 3.0063 BFGS: 6 17:44:13 -52.444506 7.1597 BFGS: 7 17:44:13 -54.880955 1.8549 BFGS: 8 17:44:13 -55.031499 1.8107 BFGS: 9 17:44:13 -55.310035 1.7099 BFGS: 10 17:44:13 -55.562647 1.6568 BFGS: 11 17:44:13 -55.806388 1.6190 BFGS: 12 17:44:13 -56.046706 1.5887 BFGS: 13 17:44:13 -56.285245 1.5601 BFGS: 14 17:44:13 -56.522156 1.7720 BFGS: 15 17:44:13 -56.756839 1.9687 BFGS: 16 17:44:13 -56.988236 2.1229 BFGS: 17 17:44:13 -57.214967 2.2362 BFGS: 18 17:44:13 -57.435411 2.3097 BFGS: 19 17:44:13 -57.647798 2.3441 BFGS: 20 17:44:13 -57.850229 2.3396 BFGS: 21 17:44:13 -58.040744 2.2970 BFGS: 22 17:44:13 -58.217319 2.2162 BFGS: 23 17:44:13 -58.377909 2.0974 BFGS: 24 17:44:13 -58.520448 1.9403 BFGS: 25 17:44:13 -58.642855 1.7441 BFGS: 26 17:44:13 -58.743030 1.5074 BFGS: 27 17:44:13 -58.818820 1.2268 BFGS: 28 17:44:13 -58.867926 0.8946 BFGS: 29 17:44:13 -58.887463 0.4838 BFGS: 30 17:44:13 -58.888740 0.5091 BFGS: 31 17:44:14 -58.892435 0.2329 BFGS: 32 17:44:14 -58.896277 0.0294 BFGS: 33 17:44:14 -58.896430 0.0003 BFGS: 34 17:44:14 -58.896430 0.0000 BFGS: 35 17:44:14 -58.896430 0.0000 Minimization converged after 35 steps. Maximum force component: 8.164700045683782e-09 eV/Angstrom Maximum stress component: 1.705852547803499e-10 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 = [[1.34097646e-01 1.34097646e-01 1.34097646e-01] [8.65902354e-01 8.65902354e-01 1.34097646e-01] [8.65902354e-01 1.34097646e-01 8.65902354e-01] [1.34097646e-01 8.65902354e-01 8.65902354e-01] [6.34097646e-01 6.34097646e-01 6.34097646e-01] [3.65902354e-01 3.65902354e-01 6.34097646e-01] [3.65902354e-01 6.34097646e-01 3.65902354e-01] [6.34097646e-01 3.65902354e-01 3.65902354e-01] [3.06592085e-01 3.32321510e-33 0.00000000e+00] [6.93407915e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 3.06592085e-01 3.35041168e-33] [0.00000000e+00 6.93407915e-01 0.00000000e+00] [3.32722733e-33 0.00000000e+00 3.06592085e-01] [0.00000000e+00 0.00000000e+00 6.93407915e-01] [8.06592085e-01 5.00000000e-01 5.00000000e-01] [1.93407915e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.06592085e-01 5.00000000e-01] [5.00000000e-01 1.93407915e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.06592085e-01] [5.00000000e-01 5.00000000e-01 1.93407915e-01]] cellpar = Cell([[6.208205246193548, 1.8425596848877298e-32, 1.479268575440677e-32], [6.907681536250249e-33, 6.208205246193548, 6.398820277425632e-18], [9.988658426968905e-33, 6.398820277425645e-18, 6.208205246193548]]) forces = [[ 3.20500152e-09 3.20500152e-09 3.20500152e-09] [-3.20500152e-09 -3.20500152e-09 3.20500152e-09] [-3.20500152e-09 3.20500152e-09 -3.20500152e-09] [ 3.20500152e-09 -3.20500152e-09 -3.20500152e-09] [ 3.20500152e-09 3.20500152e-09 3.20500152e-09] [-3.20500152e-09 -3.20500152e-09 3.20500152e-09] [-3.20500152e-09 3.20500152e-09 -3.20500152e-09] [ 3.20500152e-09 -3.20500152e-09 -3.20500152e-09] [-8.16470005e-09 2.55073459e-32 1.27536729e-31] [ 8.16470005e-09 -5.10146917e-32 1.94545504e-41] [-1.02029384e-31 -8.16470005e-09 -8.41538676e-27] [-2.55073459e-32 8.16470005e-09 8.41533574e-27] [-1.27536730e-32 -8.41543777e-27 -8.16470005e-09] [-5.10146918e-32 8.41538676e-27 8.16470005e-09] [-8.16470005e-09 -2.55073459e-32 1.53044075e-31] [ 8.16470005e-09 -5.10146917e-32 1.94545504e-41] [-1.02029384e-31 -8.16470005e-09 -8.41538676e-27] [ 9.08461391e-42 8.16470005e-09 8.41538676e-27] [-1.31365502e-41 -8.41524647e-27 -8.16470005e-09] [ 6.37683648e-33 8.41539951e-27 8.16470005e-09]] stress = [ 1.70585255e-10 1.70585255e-10 1.70585255e-10 -1.67833831e-27 -1.70563875e-33 2.93297926e-49] energy per atom = -2.944821485924883 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0