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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 14:51:43 -164.251406 2.249932 BFGS: 1 14:51:43 -164.480657 2.181969 BFGS: 2 14:51:43 -164.796221 2.101177 BFGS: 3 14:51:43 -165.093720 2.056056 BFGS: 4 14:51:43 -165.381846 2.020062 BFGS: 5 14:51:43 -165.663203 1.977875 BFGS: 6 14:51:43 -165.938509 1.931627 BFGS: 7 14:51:43 -166.207807 1.882675 BFGS: 8 14:51:43 -166.470908 1.831945 BFGS: 9 14:51:43 -166.727566 1.780090 BFGS: 10 14:51:43 -166.977552 1.727581 BFGS: 11 14:51:43 -167.220681 1.674756 BFGS: 12 14:51:43 -167.456816 1.621862 BFGS: 13 14:51:43 -167.685867 1.569076 BFGS: 14 14:51:43 -167.907782 1.516528 BFGS: 15 14:51:43 -168.122541 1.464310 BFGS: 16 14:51:43 -168.330147 1.412488 BFGS: 17 14:51:43 -168.530623 1.361112 BFGS: 18 14:51:43 -168.724002 1.310214 BFGS: 19 14:51:43 -168.910333 1.259819 BFGS: 20 14:51:43 -169.089668 1.209944 BFGS: 21 14:51:43 -169.262067 1.160598 BFGS: 22 14:51:43 -169.427592 1.111790 BFGS: 23 14:51:43 -169.586309 1.063522 BFGS: 24 14:51:43 -169.738286 1.015798 BFGS: 25 14:51:43 -169.883593 0.968617 BFGS: 26 14:51:43 -170.022298 0.921978 BFGS: 27 14:51:43 -170.154471 0.875880 BFGS: 28 14:51:43 -170.280183 0.830319 BFGS: 29 14:51:43 -170.399505 0.785294 BFGS: 30 14:51:43 -170.512506 0.740800 BFGS: 31 14:51:43 -170.619255 0.696834 BFGS: 32 14:51:43 -170.719823 0.653393 BFGS: 33 14:51:43 -170.814277 0.612223 BFGS: 34 14:51:43 -170.902688 0.573209 BFGS: 35 14:51:43 -170.985122 0.534601 BFGS: 36 14:51:43 -171.061647 0.496397 BFGS: 37 14:51:43 -171.132330 0.458592 BFGS: 38 14:51:43 -171.197239 0.421184 BFGS: 39 14:51:43 -171.256438 0.384168 BFGS: 40 14:51:43 -171.309995 0.347543 BFGS: 41 14:51:43 -171.357975 0.311305 BFGS: 42 14:51:43 -171.400442 0.275452 BFGS: 43 14:51:43 -171.437463 0.239981 BFGS: 44 14:51:43 -171.469103 0.204890 BFGS: 45 14:51:43 -171.495427 0.170178 BFGS: 46 14:51:43 -171.516501 0.135843 BFGS: 47 14:51:43 -171.532393 0.101887 BFGS: 48 14:51:43 -171.543174 0.068314 BFGS: 49 14:51:44 -171.548922 0.035137 BFGS: 50 14:51:44 -171.550015 0.029835 BFGS: 51 14:51:44 -171.550036 0.030112 BFGS: 52 14:51:44 -171.550490 0.030985 BFGS: 53 14:51:44 -171.550717 0.026756 BFGS: 54 14:51:44 -171.550904 0.029144 BFGS: 55 14:51:44 -171.551033 0.026987 BFGS: 56 14:51:44 -171.551252 0.018007 BFGS: 57 14:51:44 -171.551515 0.018954 BFGS: 58 14:51:44 -171.551728 0.024618 BFGS: 59 14:51:44 -171.551819 0.021630 BFGS: 60 14:51:44 -171.551854 0.015220 BFGS: 61 14:51:44 -171.551878 0.007531 BFGS: 62 14:51:44 -171.551892 0.001751 BFGS: 63 14:51:44 -171.551895 0.000909 BFGS: 64 14:51:44 -171.551895 0.000458 BFGS: 65 14:51:44 -171.551895 0.000204 BFGS: 66 14:51:44 -171.551895 0.000104 BFGS: 67 14:51:44 -171.551895 0.000031 BFGS: 68 14:51:44 -171.551895 0.000010 BFGS: 69 14:51:44 -171.551895 0.000003 BFGS: 70 14:51:44 -171.551895 0.000001 BFGS: 71 14:51:44 -171.551895 0.000000 BFGS: 72 14:51:44 -171.551895 0.000000 BFGS: 73 14:51:44 -171.551895 0.000000 Minimization converged after 73 steps. Maximum force component: 8.149320921783483e-09 eV/Angstrom Maximum stress component: 1.1617958018782428e-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 8.33333334e-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([[2.7308638767566658, -1.218282292308731e-16, -2.738405491695676e-15], [-1.3654319383783324, 2.364997491548529, 2.7391297204936672e-15], [-3.4166238150114124e-14, 1.9597345946242854e-14, 33.44611527482307]]) forces = [[ 8.32478227e-24 -4.77499563e-24 -8.14932092e-09] [-8.32478231e-24 4.77499571e-24 8.14932092e-09] [ 8.32478228e-24 -4.77499561e-24 -8.14932092e-09] [-8.32478215e-24 4.77499543e-24 8.14932092e-09] [ 8.32478203e-24 -4.77499563e-24 -8.14932092e-09] [-8.32478224e-24 4.77499548e-24 8.14932092e-09] [ 5.89207164e-24 -3.37962161e-24 -5.76788432e-09] [-5.89207116e-24 3.37962161e-24 5.76788432e-09] [ 5.89207164e-24 -3.37962151e-24 -5.76788432e-09] [-5.89207119e-24 3.37962145e-24 5.76788432e-09] [ 5.89207152e-24 -3.37962161e-24 -5.76788432e-09] [-5.89207110e-24 3.37962151e-24 5.76788432e-09] [-8.24226694e-24 4.72766584e-24 8.06854435e-09] [ 8.24226705e-24 -4.72766589e-24 -8.06854435e-09] [-8.24226699e-24 4.72766579e-24 8.06854435e-09] [ 8.24226694e-24 -4.72766584e-24 -8.06854435e-09] [-8.24226693e-24 4.72766579e-24 8.06854435e-09] [ 8.24226687e-24 -4.72766579e-24 -8.06854435e-09] [-2.41224662e-24 1.38363592e-24 2.36140411e-09] [ 2.41224655e-24 -1.38363566e-24 -2.36140411e-09] [-2.41224700e-24 1.38363592e-24 2.36140411e-09] [ 2.41224670e-24 -1.38363581e-24 -2.36140411e-09] [-2.41224706e-24 1.38363602e-24 2.36140411e-09] [ 2.41224694e-24 -1.38363602e-24 -2.36140411e-09] [-8.76284584e-25 5.02626367e-25 8.57814930e-10] [ 8.76284284e-25 -5.02626263e-25 -8.57814930e-10] [-8.76284524e-25 5.02626263e-25 8.57814930e-10] [ 8.76284284e-25 -5.02626263e-25 -8.57814930e-10] [-8.76284524e-25 5.02626263e-25 8.57814930e-10] [ 8.76284464e-25 -5.02626367e-25 -8.57814930e-10]] stress = [-2.55874199e-11 -2.55874199e-11 -1.16179580e-10 3.60071926e-26 -6.24749917e-26 -4.66971670e-27] energy per atom = -5.718396512969075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0