element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:20 -309.604597 0.422096 BFGS: 1 14:55:20 -309.631777 0.258684 BFGS: 2 14:55:20 -309.642152 0.255855 BFGS: 3 14:55:20 -309.644369 0.249114 BFGS: 4 14:55:20 -309.647343 0.236044 BFGS: 5 14:55:20 -309.650054 0.217284 BFGS: 6 14:55:20 -309.657079 0.170597 BFGS: 7 14:55:20 -309.663111 0.172371 BFGS: 8 14:55:20 -309.667664 0.073239 BFGS: 9 14:55:20 -309.669481 0.053421 BFGS: 10 14:55:20 -309.671231 0.054627 BFGS: 11 14:55:21 -309.672865 0.060866 BFGS: 12 14:55:21 -309.673815 0.038443 BFGS: 13 14:55:21 -309.673978 0.007290 BFGS: 14 14:55:21 -309.673988 0.002543 BFGS: 15 14:55:22 -309.673988 0.002462 BFGS: 16 14:55:22 -309.673989 0.002403 BFGS: 17 14:55:22 -309.673990 0.002067 BFGS: 18 14:55:22 -309.673992 0.001711 BFGS: 19 14:55:22 -309.673993 0.001291 BFGS: 20 14:55:23 -309.673994 0.000441 BFGS: 21 14:55:23 -309.673994 0.000053 BFGS: 22 14:55:23 -309.673994 0.000004 BFGS: 23 14:55:23 -309.673994 0.000001 BFGS: 24 14:55:23 -309.673994 0.000000 BFGS: 25 14:55:23 -309.673994 0.000000 BFGS: 26 14:55:24 -309.673994 0.000000 Minimization converged after 26 steps. Maximum force component: 2.7603603939644716e-09 eV/Angstrom Maximum stress component: 2.518353541160488e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.79141249e-31 7.33839288e-31 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [4.62883243e-31 9.25766487e-31 6.72619048e-01] [0.00000000e+00 4.62883243e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [4.84706638e-31 9.59635993e-31 7.08333333e-01] [0.00000000e+00 4.23368820e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [5.07286309e-31 1.00479533e-30 7.67857143e-01] [0.00000000e+00 3.10470468e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [5.88178695e-31 1.11769369e-30 8.03571429e-01] [0.00000000e+00 2.73778504e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [6.66100277e-31 1.33220055e-30 9.10714286e-01] [0.00000000e+00 1.25599417e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [6.84723075e-31 1.35478022e-30 9.46428571e-01] [0.00000000e+00 7.90288464e-32 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5213446854857686, 4.567335478998833e-20, 3.1503797579941697e-18], [-1.2606723427428843, 2.183548549327562, 7.757037918664693e-18], [5.4118642616337585e-17, 1.8508327124735672e-16, 43.23205561556271]]) forces = [[ 4.39922996e-29 1.51776743e-28 3.54075565e-11] [-4.49039201e-29 -1.51202571e-28 -3.54075565e-11] [ 4.46000466e-29 1.51489657e-28 3.54075565e-11] [-4.45447968e-29 -1.51585352e-28 -3.54075565e-11] [ 4.40889866e-29 1.51561429e-28 3.54075565e-11] [-4.49591698e-29 -1.51250419e-28 -3.54075565e-11] [ 3.45524637e-27 1.18179224e-26 2.76036039e-09] [-3.45524637e-27 -1.18179224e-26 -2.76036039e-09] [ 3.45524637e-27 1.18179224e-26 2.76036039e-09] [-3.45501156e-27 -1.18179464e-26 -2.76036039e-09] [ 3.45513587e-27 1.18179224e-26 2.76036039e-09] [-3.45502538e-27 -1.18179224e-26 -2.76036039e-09] [-1.83799645e-28 -6.27835414e-28 -1.46561420e-10] [ 1.84020644e-28 6.26878461e-28 1.46561420e-10] [-1.83578646e-28 -6.27644024e-28 -1.46561420e-10] [ 1.84131144e-28 6.27069852e-28 1.46561420e-10] [-1.83910145e-28 -6.27931110e-28 -1.46561420e-10] [ 1.84075894e-28 6.26782766e-28 1.46561420e-10] [ 1.76806053e-27 6.04810412e-27 1.41270378e-09] [-1.76866827e-27 -6.04762564e-27 -1.41270378e-09] [ 1.76844727e-27 6.04800842e-27 1.41270378e-09] [-1.76855777e-27 -6.04781703e-27 -1.41270378e-09] [ 1.76811578e-27 6.04819981e-27 1.41270378e-09] [-1.76858540e-27 -6.04767349e-27 -1.41270378e-09] [-1.27990322e-28 -4.40371221e-28 -1.02773225e-10] [ 1.28017947e-28 4.40323374e-28 1.02773225e-10] [-1.28404695e-28 -4.40131983e-28 -1.02773225e-10] [ 1.27990322e-28 4.40371221e-28 1.02773225e-10] [-1.28321821e-28 -4.40179831e-28 -1.02773225e-10] [ 1.28321821e-28 4.40179831e-28 1.02773225e-10] [ 1.65904857e-27 5.67722925e-27 1.32599598e-09] [-1.65924194e-27 -5.67641584e-27 -1.32599598e-09] [ 1.65857894e-27 5.67794696e-27 1.32599598e-09] [-1.65879994e-27 -5.67641584e-27 -1.32599598e-09] [ 1.65891044e-27 5.67737279e-27 1.32599598e-09] [-1.65899332e-27 -5.67651153e-27 -1.32599598e-09] [ 1.18634638e-27 4.05412875e-27 9.47037134e-10] [-1.18618063e-27 -4.05403305e-27 -9.47037134e-10] [ 1.18618063e-27 4.05403305e-27 9.47037134e-10] [-1.18634638e-27 -4.05374596e-27 -9.47037134e-10] [ 1.18673313e-27 4.05422444e-27 9.47037134e-10] [-1.18607013e-27 -4.05384166e-27 -9.47037134e-10]] stress = [ 2.51835354e-11 2.51835354e-11 -4.21272460e-12 5.02958025e-28 -1.05295939e-27 1.49215905e-26] energy per atom = -7.373190331188079 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0