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 15:44:40 -35.659454 29.519651 BFGS: 1 15:44:40 -48.539046 9.196989 BFGS: 2 15:44:40 -52.428674 7.328028 BFGS: 3 15:44:40 -53.396209 1.970546 BFGS: 4 15:44:40 -53.526444 2.104311 BFGS: 5 15:44:40 -54.497165 3.006254 BFGS: 6 15:44:40 -52.444506 7.159735 BFGS: 7 15:44:40 -54.880955 1.854931 BFGS: 8 15:44:41 -55.031499 1.810686 BFGS: 9 15:44:41 -55.310035 1.709858 BFGS: 10 15:44:41 -55.562647 1.656778 BFGS: 11 15:44:41 -55.806388 1.619033 BFGS: 12 15:44:41 -56.046706 1.588658 BFGS: 13 15:44:41 -56.285245 1.560090 BFGS: 14 15:44:41 -56.522156 1.772029 BFGS: 15 15:44:41 -56.756839 1.968694 BFGS: 16 15:44:41 -56.988236 2.122912 BFGS: 17 15:44:41 -57.214967 2.236220 BFGS: 18 15:44:41 -57.435411 2.309736 BFGS: 19 15:44:41 -57.647798 2.344122 BFGS: 20 15:44:41 -57.850229 2.339589 BFGS: 21 15:44:41 -58.040744 2.296969 BFGS: 22 15:44:41 -58.217319 2.216174 BFGS: 23 15:44:41 -58.377909 2.097386 BFGS: 24 15:44:41 -58.520448 1.940330 BFGS: 25 15:44:41 -58.642855 1.744136 BFGS: 26 15:44:41 -58.743030 1.507393 BFGS: 27 15:44:41 -58.818820 1.226790 BFGS: 28 15:44:42 -58.867926 0.894598 BFGS: 29 15:44:42 -58.887463 0.483828 BFGS: 30 15:44:42 -58.888740 0.509057 BFGS: 31 15:44:42 -58.892435 0.232857 BFGS: 32 15:44:42 -58.896277 0.029437 BFGS: 33 15:44:42 -58.896430 0.000270 BFGS: 34 15:44:42 -58.896430 0.000006 BFGS: 35 15:44:42 -58.896430 0.000000 Minimization converged after 35 steps. Maximum force component: 8.164702525181866e-09 eV/Angstrom Maximum stress component: 1.7058672347478123e-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 5.14306320e-34 2.05617846e-33] [6.93407915e-01 0.00000000e+00 5.16438373e-34] [2.05623313e-33 3.06592085e-01 8.68625252e-34] [5.14698886e-34 6.93407915e-01 0.00000000e+00] [5.14259300e-34 2.04747381e-33 3.06592085e-01] [0.00000000e+00 1.24089322e-34 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([[6.208205246193577, 2.8439162948471074e-32, -1.2096468587179932e-36], [6.955408313193e-33, 6.208205246193577, -8.686531955722563e-18], [9.879379665490688e-33, -8.686531955722564e-18, 6.208205246193577]]) forces = [[ 3.20494728e-09 3.20494728e-09 3.20494728e-09] [-3.20494728e-09 -3.20494728e-09 3.20494728e-09] [-3.20494728e-09 3.20494728e-09 -3.20494728e-09] [ 3.20494728e-09 -3.20494728e-09 -3.20494728e-09] [ 3.20494728e-09 3.20494728e-09 3.20494728e-09] [-3.20494728e-09 -3.20494728e-09 3.20494728e-09] [-3.20494728e-09 3.20494728e-09 -3.20494728e-09] [ 3.20494728e-09 -3.20494728e-09 -3.20494728e-09] [-8.16470253e-09 -2.55073459e-32 2.23189277e-32] [ 8.16470253e-09 3.74016799e-41 -1.59086344e-45] [-6.37683648e-33 -8.16470253e-09 1.14240665e-26] [ 6.37683648e-33 8.16470253e-09 -1.14240665e-26] [-1.27536730e-32 1.14240410e-26 -8.16470253e-09] [ 1.29928366e-41 -1.14240665e-26 8.16470253e-09] [-8.16470253e-09 -2.55073459e-32 2.55073459e-32] [ 8.16470253e-09 3.74016799e-41 -1.59086344e-45] [-9.14738440e-42 -8.16470253e-09 1.14240665e-26] [ 9.14738440e-42 8.16470253e-09 -1.14240665e-26] [-1.27536730e-32 1.14240282e-26 -8.16470253e-09] [ 1.29928366e-41 -1.14240665e-26 8.16470253e-09]] stress = [ 1.70586723e-10 1.70586723e-10 1.70586723e-10 1.49348533e-26 -4.26409688e-34 -2.23200493e-50] energy per atom = -2.9448214859248836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0