element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 16:38:52 -221.127590 0.417689 BFGS: 1 16:38:52 -221.154435 0.324072 BFGS: 2 16:38:52 -221.160906 0.319674 BFGS: 3 16:38:52 -221.163322 0.307156 BFGS: 4 16:38:52 -221.173291 0.239761 BFGS: 5 16:38:52 -221.177800 0.195947 BFGS: 6 16:38:53 -221.183074 0.142147 BFGS: 7 16:38:53 -221.189479 0.173579 BFGS: 8 16:38:53 -221.194278 0.123462 BFGS: 9 16:38:53 -221.195555 0.046312 BFGS: 10 16:38:53 -221.195691 0.013712 BFGS: 11 16:38:53 -221.195705 0.002771 BFGS: 12 16:38:53 -221.195705 0.002754 BFGS: 13 16:38:53 -221.195705 0.002661 BFGS: 14 16:38:53 -221.195707 0.002234 BFGS: 15 16:38:53 -221.195708 0.002839 BFGS: 16 16:38:53 -221.195710 0.001868 BFGS: 17 16:38:53 -221.195710 0.000528 BFGS: 18 16:38:53 -221.195710 0.000040 BFGS: 19 16:38:53 -221.195710 0.000003 BFGS: 20 16:38:53 -221.195710 0.000000 BFGS: 21 16:38:53 -221.195710 0.000000 BFGS: 22 16:38:53 -221.195710 0.000000 Minimization converged after 22 steps. Maximum force component: 7.774921882234647e-09 eV/Angstrom Maximum stress component: 4.4491252789806975e-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'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5213446854815236, -1.5979953790871534e-19, 9.865681585514216e-18], [-1.2606723427407613, 2.1835485493238838, -9.861939197537654e-18], [-1.0024124983924728e-16, -7.032306616915574e-17, 30.880039725593587]]) forces = [[-2.06341983e-26 -1.44750203e-26 6.35642420e-09] [ 2.06344607e-26 1.44757620e-26 -6.35642420e-09] [-2.06345712e-26 -1.44747093e-26 6.35642420e-09] [ 2.06347922e-26 1.44754749e-26 -6.35642420e-09] [-2.06343502e-26 -1.44747093e-26 6.35642420e-09] [ 2.06349027e-26 1.44754749e-26 -6.35642420e-09] [-3.03223050e-28 -2.13064166e-28 9.33079262e-11] [ 3.03775547e-28 2.12107213e-28 -9.33079262e-11] [-3.03112550e-28 -2.12489994e-28 9.33079262e-11] [ 3.03333549e-28 2.12489994e-28 -9.33079262e-11] [-3.02670553e-28 -2.12107213e-28 9.33079262e-11] [ 3.03775547e-28 2.12107213e-28 -9.33079262e-11] [-2.52383439e-26 -1.77058174e-26 7.77492188e-09] [ 2.52370179e-26 1.77069658e-26 -7.77492188e-09] [-2.52380124e-26 -1.77063916e-26 7.77492188e-09] [ 2.52365759e-26 1.77073486e-26 -7.77492188e-09] [-2.52385649e-26 -1.77058174e-26 7.77492188e-09] [ 2.52367969e-26 1.77073486e-26 -7.77492188e-09] [ 8.86032301e-27 6.21674414e-27 -2.72979275e-09] [-8.86001914e-27 -6.21698338e-27 2.72979275e-09] [ 8.86065451e-27 6.21693553e-27 -2.72979275e-09] [-8.86054401e-27 -6.21712692e-27 2.72979275e-09] [ 8.86093076e-27 6.21683984e-27 -2.72979275e-09] [-8.86043351e-27 -6.21655275e-27 2.72979275e-09] [ 1.08660355e-26 7.62452093e-27 -3.34780310e-09] [-1.08654830e-26 -7.62490372e-27 3.34780310e-09] [ 1.08663670e-26 7.62432954e-27 -3.34780310e-09] [-1.08666985e-26 -7.62466448e-27 3.34780310e-09] [ 1.08664775e-26 7.62432954e-27 -3.34780310e-09] [-1.08659250e-26 -7.62509511e-27 3.34780310e-09]] stress = [ 4.44912528e-11 4.44912528e-11 -1.91233161e-11 -3.46940076e-27 6.32916060e-27 -5.22580734e-28] energy per atom = -7.373190331188076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0