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 15:44:41 -35.659454 29.519628 BFGS: 1 15:44:41 -48.539036 9.196897 BFGS: 2 15:44:41 -52.428672 7.327978 BFGS: 3 15:44:41 -53.396213 1.970530 BFGS: 4 15:44:41 -53.526447 2.104302 BFGS: 5 15:44:41 -54.497184 3.006303 BFGS: 6 15:44:41 -52.444428 7.159815 BFGS: 7 15:44:41 -54.880958 1.854959 BFGS: 8 15:44:41 -55.031496 1.810681 BFGS: 9 15:44:41 -55.310035 1.709817 BFGS: 10 15:44:41 -55.562652 1.656764 BFGS: 11 15:44:41 -55.806399 1.618987 BFGS: 12 15:44:41 -56.046722 1.588607 BFGS: 13 15:44:41 -56.285267 1.560071 BFGS: 14 15:44:41 -56.522180 1.771886 BFGS: 15 15:44:41 -56.756865 1.968600 BFGS: 16 15:44:41 -56.988264 2.122848 BFGS: 17 15:44:41 -57.214995 2.236251 BFGS: 18 15:44:41 -57.435442 2.309750 BFGS: 19 15:44:41 -57.647827 2.344018 BFGS: 20 15:44:41 -57.850257 2.339601 BFGS: 21 15:44:41 -58.040767 2.296915 BFGS: 22 15:44:41 -58.217339 2.216196 BFGS: 23 15:44:41 -58.377927 2.097446 BFGS: 24 15:44:41 -58.520463 1.940364 BFGS: 25 15:44:41 -58.642867 1.744203 BFGS: 26 15:44:41 -58.743039 1.507430 BFGS: 27 15:44:41 -58.818825 1.226825 BFGS: 28 15:44:41 -58.867928 0.894647 BFGS: 29 15:44:41 -58.887568 0.483871 BFGS: 30 15:44:41 -58.889357 0.427163 BFGS: 31 15:44:41 -58.896145 0.071581 BFGS: 32 15:44:41 -58.896347 0.063994 BFGS: 33 15:44:41 -58.896430 0.000165 BFGS: 34 15:44:41 -58.896430 0.000002 BFGS: 35 15:44:41 -58.896430 0.000000 BFGS: 36 15:44:41 -58.896430 0.000000 Minimization converged after 36 steps. Maximum force component: 2.605597848303703e-11 eV/Angstrom Maximum stress component: 3.2530265002071385e-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 0.00000000e+00 7.71361403e-34] [6.93352364e-01 2.58329583e-33 7.86560443e-34] [7.70609087e-34 3.06647636e-01 0.00000000e+00] [7.71733541e-34 6.93352364e-01 3.04073916e-33] [0.00000000e+00 9.61866468e-34 3.06647636e-01] [2.58329583e-33 1.24111802e-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([[6.207080739207624, 1.0033528711142198e-32, 8.032771139333984e-33], [1.0881163126035825e-32, 6.207080739207624, -3.560917360955237e-18], [-1.0968568440288064e-32, -3.560917360955238e-18, 6.207080739207624]]) forces = [[-2.60559785e-11 -2.60559785e-11 -2.60559785e-11] [ 2.60559785e-11 2.60559785e-11 -2.60559785e-11] [ 2.60559785e-11 -2.60559785e-11 2.60559785e-11] [-2.60559785e-11 2.60559785e-11 2.60559785e-11] [-2.60559785e-11 -2.60559785e-11 -2.60559785e-11] [ 2.60559785e-11 2.60559785e-11 -2.60559785e-11] [ 2.60559785e-11 -2.60559785e-11 2.60559785e-11] [-2.60559785e-11 2.60559785e-11 2.60559785e-11] [ 1.25770181e-11 -6.37568142e-32 3.18784071e-33] [-1.25770181e-11 -2.03303388e-44 5.10054514e-32] [ 2.20478179e-44 1.25770181e-11 -7.21526336e-30] [ 6.37568142e-33 -1.25770181e-11 7.20888768e-30] [-3.18784071e-33 -7.21526336e-30 1.25770181e-11] [ 2.22249218e-44 7.21526336e-30 -1.25770181e-11] [ 1.25770181e-11 -1.59392036e-32 -6.37568142e-33] [-1.25770181e-11 1.27513628e-32 1.27513628e-32] [-1.59392036e-32 1.25770181e-11 -7.22323296e-30] [-9.56352213e-33 -1.25770181e-11 7.19294847e-30] [-6.37568142e-33 -7.23120256e-30 1.25770181e-11] [-1.91270443e-32 7.20569983e-30 -1.25770181e-11]] stress = [ 3.25302650e-13 3.25302650e-13 3.25302650e-13 -1.81391241e-29 2.98594942e-33 -1.40748311e-49] energy per atom = -2.9448214870467746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0