element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 12:36:58 -126.730565 0.237972 BFGS: 1 12:36:58 -126.734366 0.180392 BFGS: 2 12:36:59 -126.736340 0.162820 BFGS: 3 12:36:59 -126.739985 0.161837 BFGS: 4 12:36:59 -126.743498 0.204092 BFGS: 5 12:36:59 -126.747807 0.159934 BFGS: 6 12:36:59 -126.750465 0.081857 BFGS: 7 12:36:59 -126.751485 0.055696 BFGS: 8 12:36:59 -126.751716 0.029766 BFGS: 9 12:36:59 -126.751777 0.017286 BFGS: 10 12:36:59 -126.751801 0.010408 BFGS: 11 12:37:00 -126.751814 0.009436 BFGS: 12 12:37:00 -126.751821 0.008664 BFGS: 13 12:37:00 -126.751828 0.008028 BFGS: 14 12:37:00 -126.751837 0.008036 BFGS: 15 12:37:00 -126.751852 0.010568 BFGS: 16 12:37:00 -126.751870 0.010398 BFGS: 17 12:37:00 -126.751885 0.007451 BFGS: 18 12:37:00 -126.751890 0.003562 BFGS: 19 12:37:00 -126.751891 0.002097 BFGS: 20 12:37:00 -126.751892 0.002020 BFGS: 21 12:37:00 -126.751892 0.001603 BFGS: 22 12:37:00 -126.751893 0.001054 BFGS: 23 12:37:01 -126.751893 0.000359 BFGS: 24 12:37:01 -126.751893 0.000068 BFGS: 25 12:37:01 -126.751893 0.000028 BFGS: 26 12:37:01 -126.751893 0.000019 BFGS: 27 12:37:01 -126.751893 0.000031 BFGS: 28 12:37:01 -126.751893 0.000038 BFGS: 29 12:37:01 -126.751893 0.000037 BFGS: 30 12:37:01 -126.751893 0.000023 BFGS: 31 12:37:01 -126.751893 0.000007 BFGS: 32 12:37:01 -126.751893 0.000005 BFGS: 33 12:37:01 -126.751893 0.000003 BFGS: 34 12:37:02 -126.751893 0.000001 BFGS: 35 12:37:02 -126.751893 0.000001 BFGS: 36 12:37:02 -126.751893 0.000001 BFGS: 37 12:37:02 -126.751893 0.000000 BFGS: 38 12:37:02 -126.751893 0.000000 BFGS: 39 12:37:02 -126.751893 0.000000 BFGS: 40 12:37:02 -126.751893 0.000000 BFGS: 41 12:37:02 -126.751893 0.000000 BFGS: 42 12:37:02 -126.751893 0.000000 BFGS: 43 12:37:02 -126.751893 0.000000 BFGS: 44 12:37:02 -126.751893 0.000000 BFGS: 45 12:37:02 -126.751893 0.000000 BFGS: 46 12:37:02 -126.751893 0.000000 BFGS: 47 12:37:02 -126.751893 0.000000 BFGS: 48 12:37:03 -126.751893 0.000000 BFGS: 49 12:37:03 -126.751893 0.000000 Minimization converged after 49 steps. Maximum force component: 9.43516981992605e-09 eV/Angstrom Maximum stress component: 5.2598797281406665e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.65295801e-42 2.75000000e-01] [5.33931575e-37 0.00000000e+00 4.75000000e-01] [0.00000000e+00 1.05167485e-35 6.75000000e-01] [5.16846107e-37 0.00000000e+00 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [0.00000000e+00 4.38973672e-37 8.00000000e-01] [0.00000000e+00 1.05000126e-36 6.00000000e-01] [0.00000000e+00 4.38241379e-37 4.00000000e-01] [0.00000000e+00 3.93365342e-36 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 4.20337098e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.084677811841714, -1.0751506532209819e-18, 5.258336020239302e-45], [-1.542338905920857, 2.6714093475451195, -1.1697262535821586e-40], [4.2934260800197484e-44, 1.8346773672376945e-40, 25.186288866584235]]) forces = [[ 2.01214259e-54 8.59833710e-51 1.18037212e-09] [-1.62225449e-30 1.40491360e-30 -6.20908032e-09] [ 9.97938328e-54 4.26441455e-50 5.85415063e-09] [ 1.62225449e-30 -1.40491360e-30 2.25582729e-09] [ 1.61400459e-54 6.89700401e-51 9.46814619e-10] [-1.62225449e-30 1.40491360e-30 -3.89257721e-09] [-6.07947730e-54 -2.59789716e-50 -3.56637027e-09] [ 1.72097217e-54 7.35410050e-51 1.00956442e-09] [ 1.11079265e-53 4.74666642e-50 6.51618174e-09] [-1.58001582e-54 -6.75176235e-51 -9.26875973e-10] [-1.96378322e-54 -8.39168663e-51 -1.15200333e-09] [ 2.92499878e-54 1.24991766e-50 1.71587592e-09] [ 2.76857713e-54 1.18307517e-50 1.62411515e-09] [ 1.62225449e-30 -1.40491360e-30 8.17719925e-10] [ 1.62225449e-30 -1.40491360e-30 9.83388674e-10] [-1.60838321e-53 -6.87298260e-50 -9.43516982e-09] [-4.50760376e-55 -1.92620030e-51 -2.64427076e-10] [ 5.16368005e-54 2.20655643e-50 3.02914118e-09] [-8.39230445e-54 -3.58622013e-50 -4.92313132e-09] [ 7.56273173e-54 3.23172508e-50 4.43648365e-09]] stress = [-2.41939106e-12 -2.41939106e-12 5.25987973e-12 -2.12391561e-50 -7.44335062e-51 -7.01133654e-29] energy per atom = -6.337594632028295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0