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: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== 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 17:45:35 -35.659454 29.5196 BFGS: 1 17:45:36 -48.539036 9.1969 BFGS: 2 17:45:36 -52.428672 7.3280 BFGS: 3 17:45:36 -53.396213 1.9705 BFGS: 4 17:45:36 -53.526447 2.1043 BFGS: 5 17:45:36 -54.497184 3.0063 BFGS: 6 17:45:36 -52.444428 7.1598 BFGS: 7 17:45:36 -54.880958 1.8550 BFGS: 8 17:45:36 -55.031496 1.8107 BFGS: 9 17:45:36 -55.310035 1.7098 BFGS: 10 17:45:36 -55.562652 1.6568 BFGS: 11 17:45:36 -55.806399 1.6190 BFGS: 12 17:45:36 -56.046722 1.5886 BFGS: 13 17:45:36 -56.285267 1.5601 BFGS: 14 17:45:36 -56.522180 1.7719 BFGS: 15 17:45:36 -56.756865 1.9686 BFGS: 16 17:45:36 -56.988264 2.1228 BFGS: 17 17:45:36 -57.214995 2.2363 BFGS: 18 17:45:36 -57.435442 2.3098 BFGS: 19 17:45:36 -57.647827 2.3440 BFGS: 20 17:45:36 -57.850257 2.3396 BFGS: 21 17:45:36 -58.040767 2.2969 BFGS: 22 17:45:36 -58.217339 2.2162 BFGS: 23 17:45:36 -58.377927 2.0974 BFGS: 24 17:45:36 -58.520463 1.9404 BFGS: 25 17:45:36 -58.642867 1.7442 BFGS: 26 17:45:36 -58.743039 1.5074 BFGS: 27 17:45:36 -58.818825 1.2268 BFGS: 28 17:45:36 -58.867928 0.8946 BFGS: 29 17:45:36 -58.887568 0.4839 BFGS: 30 17:45:36 -58.889357 0.4272 BFGS: 31 17:45:36 -58.896145 0.0716 BFGS: 32 17:45:36 -58.896347 0.0640 BFGS: 33 17:45:36 -58.896430 0.0002 BFGS: 34 17:45:36 -58.896430 0.0000 BFGS: 35 17:45:36 -58.896430 0.0000 BFGS: 36 17:45:36 -58.896430 0.0000 Minimization converged after 36 steps. Maximum force component: 2.616040175283663e-11 eV/Angstrom Maximum stress component: 3.26181622195737e-13 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 = [[1.34121937e-01 1.34121937e-01 1.34121937e-01] [8.65878063e-01 8.65878063e-01 1.34121937e-01] [8.65878063e-01 1.34121937e-01 8.65878063e-01] [1.34121937e-01 8.65878063e-01 8.65878063e-01] [6.34121937e-01 6.34121937e-01 6.34121937e-01] [3.65878063e-01 3.65878063e-01 6.34121937e-01] [3.65878063e-01 6.34121937e-01 3.65878063e-01] [6.34121937e-01 3.65878063e-01 3.65878063e-01] [3.06647636e-01 5.33224566e-34 2.71392385e-34] [6.93352364e-01 0.00000000e+00 2.31309633e-33] [2.86720831e-34 3.06647636e-01 5.89531061e-34] [2.31347261e-33 6.93352364e-01 0.00000000e+00] [5.32472188e-34 0.00000000e+00 3.06647636e-01] [0.00000000e+00 2.42018015e-33 6.93352364e-01] [8.06647636e-01 5.00000000e-01 5.00000000e-01] [1.93352364e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.06647636e-01 5.00000000e-01] [5.00000000e-01 1.93352364e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.06647636e-01] [5.00000000e-01 5.00000000e-01 1.93352364e-01]] cellpar = Cell([[6.207080739207633, 2.3682879792384713e-32, -1.1253341897082616e-32], [2.1121990120570598e-32, 6.207080739207633, 3.5545515951865e-18], [-5.1942501621592344e-33, 3.5545515951864645e-18, 6.207080739207633]]) forces = [[-2.61604018e-11 -2.61604018e-11 -2.61604018e-11] [ 2.61604018e-11 2.61604018e-11 -2.61604018e-11] [ 2.61604018e-11 -2.61604018e-11 2.61604018e-11] [-2.61604018e-11 2.61604018e-11 2.61604018e-11] [-2.61604018e-11 -2.61604018e-11 -2.61604018e-11] [ 2.61604018e-11 2.61604018e-11 -2.61604018e-11] [ 2.61604018e-11 -2.61604018e-11 2.61604018e-11] [-2.61604018e-11 2.61604018e-11 2.61604018e-11] [ 1.26383880e-11 -2.55027257e-32 -9.56352213e-32] [-1.26383880e-11 2.55027257e-32 -3.82540885e-32] [-1.02010903e-31 1.26383880e-11 7.23750893e-30] [-2.55027257e-32 -1.26383880e-11 -7.18650348e-30] [-2.55027257e-32 7.13549803e-30 1.26383880e-11] [ 2.55027257e-32 -7.26301166e-30 -1.26383880e-11] [ 1.26383880e-11 4.82212728e-44 -2.55027257e-32] [-1.26383880e-11 -4.82213458e-44 -1.02010903e-31] [-7.65081770e-32 1.26383880e-11 7.26301166e-30] [ 2.55027257e-32 -1.26383880e-11 -7.18650348e-30] [ 2.55027257e-32 7.17375212e-30 1.26383880e-11] [ 1.05761391e-44 -7.23750893e-30 -1.26383880e-11]] stress = [ 3.26181622e-13 3.26181622e-13 3.26181622e-13 2.86670250e-29 -3.06300141e-62 -1.89812579e-61] energy per atom = -2.9448214870467737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0