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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 10:54:04 -223.995784 0.503773 BFGS: 1 10:54:04 -224.022176 0.340654 BFGS: 2 10:54:04 -224.030806 0.357413 BFGS: 3 10:54:04 -224.034363 0.340494 BFGS: 4 10:54:05 -224.042327 0.306951 BFGS: 5 10:54:05 -224.055393 0.247966 BFGS: 6 10:54:05 -224.064132 0.172657 BFGS: 7 10:54:05 -224.070366 0.129223 BFGS: 8 10:54:06 -224.076735 0.130499 BFGS: 9 10:54:06 -224.082216 0.112040 BFGS: 10 10:54:06 -224.084124 0.067357 BFGS: 11 10:54:06 -224.084386 0.032263 BFGS: 12 10:54:07 -224.084437 0.030622 BFGS: 13 10:54:07 -224.084537 0.027351 BFGS: 14 10:54:07 -224.084738 0.040328 BFGS: 15 10:54:08 -224.085037 0.048688 BFGS: 16 10:54:08 -224.085278 0.032862 BFGS: 17 10:54:08 -224.085357 0.009714 BFGS: 18 10:54:08 -224.085365 0.000811 BFGS: 19 10:54:09 -224.085365 0.000046 BFGS: 20 10:54:09 -224.085365 0.000007 BFGS: 21 10:54:09 -224.085365 0.000000 BFGS: 22 10:54:09 -224.085365 0.000000 Minimization converged after 22 steps. Maximum force component: 5.506902489571531e-09 eV/Angstrom Maximum stress component: 2.377091261485475e-10 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 8.33333333e-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([[2.5161189733178073, -3.3257882051680786e-19, 1.1416377759426586e-17], [-1.2580594866589032, 2.17902294983724, -1.143131000685148e-17], [-8.045010307425515e-17, -8.17510695911074e-17, 30.816038083933986]]) forces = [[-5.85614031e-27 -5.95099206e-27 2.24318845e-09] [ 5.85616099e-27 5.95062201e-27 -2.24318845e-09] [-5.85630572e-27 -5.95146954e-27 2.24318845e-09] [ 5.85575437e-27 5.95089656e-27 -2.24318845e-09] [-5.85641599e-27 -5.95127855e-27 2.24318845e-09] [ 5.85591977e-27 5.95061007e-27 -2.24318845e-09] [-7.65287691e-27 -7.77535391e-27 2.93106102e-09] [ 7.65342826e-27 7.77478093e-27 -2.93106102e-09] [-7.65276664e-27 -7.77516292e-27 2.93106102e-09] [ 7.65265637e-27 7.77535391e-27 -2.93106102e-09] [-7.65287691e-27 -7.77535391e-27 2.93106102e-09] [ 7.65342826e-27 7.77478093e-27 -2.93106102e-09] [ 1.43779012e-26 1.46085461e-26 -5.50690249e-09] [-1.43777358e-26 -1.46087371e-26 5.50690249e-09] [ 1.43772947e-26 1.46087371e-26 -5.50690249e-09] [-1.43779012e-26 -1.46085461e-26 5.50690249e-09] [ 1.43775153e-26 1.46087371e-26 -5.50690249e-09] [-1.43775153e-26 -1.46083551e-26 5.50690249e-09] [ 1.01839618e-28 1.03262369e-28 -3.89247153e-11] [-1.01839618e-28 -1.03262369e-28 3.89247153e-11] [ 1.02060159e-28 1.03262369e-28 -3.89247153e-11] [-1.01867186e-28 -1.03047501e-28 3.89247153e-11] [ 1.02060159e-28 1.03262369e-28 -3.89247153e-11] [-1.02060159e-28 -1.03262369e-28 3.89247153e-11] [ 1.24411413e-27 1.26317851e-27 -4.76298704e-10] [-1.24383845e-27 -1.26327401e-27 4.76298704e-10] [ 1.24411413e-27 1.26317851e-27 -4.76298704e-10] [-1.24416927e-27 -1.26317851e-27 4.76298704e-10] [ 1.24367305e-27 1.26356050e-27 -4.76298704e-10] [-1.24411413e-27 -1.26317851e-27 4.76298704e-10]] stress = [-2.37709126e-10 -2.37709126e-10 -1.57918130e-10 -2.43240761e-26 4.04158339e-26 -1.02925178e-25] energy per atom = -7.469512181996483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0