element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 10:41:58 -345.606459 1.005515 BFGS: 1 10:41:59 -345.653181 0.972971 BFGS: 2 10:41:59 -345.775927 0.904318 BFGS: 3 10:41:59 -345.883418 0.880459 BFGS: 4 10:41:59 -345.987900 0.852425 BFGS: 5 10:41:59 -346.091678 0.821986 BFGS: 6 10:41:59 -346.194897 0.789909 BFGS: 7 10:41:59 -346.297124 0.756591 BFGS: 8 10:41:59 -346.397757 0.756361 BFGS: 9 10:42:00 -346.496153 0.754568 BFGS: 10 10:42:00 -346.591693 0.742252 BFGS: 11 10:42:00 -346.683803 0.721574 BFGS: 12 10:42:00 -346.771974 0.694220 BFGS: 13 10:42:00 -346.855762 0.661515 BFGS: 14 10:42:00 -346.934784 0.624498 BFGS: 15 10:42:00 -347.008716 0.583984 BFGS: 16 10:42:01 -347.077282 0.540615 BFGS: 17 10:42:01 -347.140244 0.494892 BFGS: 18 10:42:01 -347.197400 0.447215 BFGS: 19 10:42:01 -347.248574 0.397892 BFGS: 20 10:42:01 -347.293610 0.347153 BFGS: 21 10:42:01 -347.332369 0.295162 BFGS: 22 10:42:01 -347.364722 0.242033 BFGS: 23 10:42:01 -347.390548 0.189988 BFGS: 24 10:42:01 -347.409733 0.140847 BFGS: 25 10:42:01 -347.422161 0.089413 BFGS: 26 10:42:01 -347.427720 0.034723 BFGS: 27 10:42:01 -347.428084 0.016254 BFGS: 28 10:42:01 -347.428157 0.014578 BFGS: 29 10:42:01 -347.428383 0.012530 BFGS: 30 10:42:01 -347.428422 0.011305 BFGS: 31 10:42:01 -347.428454 0.012329 BFGS: 32 10:42:02 -347.428492 0.012388 BFGS: 33 10:42:02 -347.428546 0.011549 BFGS: 34 10:42:02 -347.428587 0.011082 BFGS: 35 10:42:02 -347.428608 0.008075 BFGS: 36 10:42:02 -347.428618 0.006368 BFGS: 37 10:42:03 -347.428625 0.006690 BFGS: 38 10:42:03 -347.428631 0.007297 BFGS: 39 10:42:03 -347.428637 0.007818 BFGS: 40 10:42:03 -347.428647 0.008054 BFGS: 41 10:42:03 -347.428665 0.007459 BFGS: 42 10:42:03 -347.428690 0.005220 BFGS: 43 10:42:03 -347.428711 0.002310 BFGS: 44 10:42:03 -347.428718 0.001277 BFGS: 45 10:42:04 -347.428719 0.000684 BFGS: 46 10:42:04 -347.428719 0.000346 BFGS: 47 10:42:04 -347.428719 0.000111 BFGS: 48 10:42:04 -347.428719 0.000029 BFGS: 49 10:42:04 -347.428719 0.000017 BFGS: 50 10:42:04 -347.428719 0.000009 BFGS: 51 10:42:04 -347.428719 0.000005 BFGS: 52 10:42:04 -347.428719 0.000006 BFGS: 53 10:42:04 -347.428719 0.000005 BFGS: 54 10:42:04 -347.428719 0.000002 BFGS: 55 10:42:04 -347.428719 0.000001 BFGS: 56 10:42:04 -347.428719 0.000001 BFGS: 57 10:42:04 -347.428719 0.000001 BFGS: 58 10:42:04 -347.428719 0.000001 BFGS: 59 10:42:05 -347.428719 0.000001 BFGS: 60 10:42:05 -347.428719 0.000000 BFGS: 61 10:42:05 -347.428719 0.000000 BFGS: 62 10:42:05 -347.428719 0.000000 BFGS: 63 10:42:05 -347.428719 0.000000 BFGS: 64 10:42:05 -347.428719 0.000000 BFGS: 65 10:42:05 -347.428719 0.000000 Minimization converged after 65 steps. Maximum force component: 6.94272313713403e-09 eV/Angstrom Maximum stress component: 1.3112362613522124e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 0.00000000e+00 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 0.00000000e+00 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 0.00000000e+00 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 0.00000000e+00 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 0.00000000e+00 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 0.00000000e+00 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 0.00000000e+00 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 0.00000000e+00 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 0.00000000e+00 4.48613813e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0261355269524266, 5.4882827107504674e-18, -1.707003758568005e-17], [-1.5130677634762133, 2.620710241635411, -8.70381686225261e-16], [-3.789089213780824e-16, -2.2424589983744556e-14, 66.71239140248294]]) forces = [[-2.26050238e-26 -1.33777879e-24 3.97984771e-09] [-2.26044933e-26 -1.33777925e-24 3.97984771e-09] [-2.26044933e-26 -1.33777925e-24 3.97984771e-09] [ 1.93306869e-26 1.14404498e-24 -3.40349349e-09] [ 1.93305543e-26 1.14404498e-24 -3.40349349e-09] [ 1.93306869e-26 1.14404498e-24 -3.40349349e-09] [-2.66328517e-26 -1.57612188e-24 4.68891163e-09] [-2.66328517e-26 -1.57612188e-24 4.68891163e-09] [-2.66328517e-26 -1.57612188e-24 4.68891163e-09] [ 1.84663687e-27 1.09271976e-25 -3.25080407e-10] [ 1.84663687e-27 1.09271976e-25 -3.25080407e-10] [ 1.84690211e-27 1.09271976e-25 -3.25080407e-10] [ 1.05997790e-26 6.27300252e-25 -1.86619757e-09] [ 1.05995137e-26 6.27300482e-25 -1.86619757e-09] [ 1.05992485e-26 6.27300482e-25 -1.86619757e-09] [-2.95535217e-26 -1.74903669e-24 5.20332459e-09] [-2.95532564e-26 -1.74903669e-24 5.20332459e-09] [-2.95535217e-26 -1.74903669e-24 5.20332459e-09] [ 1.73215359e-26 1.02518695e-24 -3.04989352e-09] [ 1.73215359e-26 1.02518695e-24 -3.04989352e-09] [ 1.73215359e-26 1.02518695e-24 -3.04989352e-09] [ 7.44536574e-27 4.40648065e-25 -1.31091094e-09] [ 7.44563099e-27 4.40647376e-25 -1.31091094e-09] [ 7.44536574e-27 4.40647376e-25 -1.31091094e-09] [ 1.16505184e-27 6.89505644e-26 -2.05124214e-10] [ 1.16452136e-27 6.89501050e-26 -2.05124214e-10] [ 1.16452136e-27 6.89501050e-26 -2.05124214e-10] [ 1.67418904e-26 9.90786339e-25 -2.94755835e-09] [ 1.67418904e-26 9.90786339e-25 -2.94755835e-09] [ 1.67416251e-26 9.90787028e-25 -2.94755835e-09] [-3.91437471e-28 -2.30783391e-26 6.86613729e-11] [-3.91570093e-28 -2.30778796e-26 6.86613729e-11] [-3.91304848e-28 -2.30783391e-26 6.86613729e-11] [-1.13113770e-27 -6.69429978e-26 1.99153138e-10] [-1.13140294e-27 -6.69429978e-26 1.99153138e-10] [-1.13140294e-27 -6.69429978e-26 1.99153138e-10] [ 1.28156325e-27 7.58454837e-26 -2.25637731e-10] [ 1.28156325e-27 7.58454837e-26 -2.25637731e-10] [ 1.28196112e-27 7.58450243e-26 -2.25637731e-10] [ 2.74197878e-26 1.62271003e-24 -4.82750980e-09] [ 2.74197878e-26 1.62271003e-24 -4.82750980e-09] [ 2.74197878e-26 1.62271003e-24 -4.82750980e-09] [-2.40825547e-26 -1.42531760e-24 4.24026858e-09] [-2.40826873e-26 -1.42531760e-24 4.24026858e-09] [-2.40821568e-26 -1.42531806e-24 4.24026858e-09] [-2.01155917e-26 -1.19051292e-24 3.54173402e-09] [-2.01155917e-26 -1.19051338e-24 3.54173402e-09] [-2.01155917e-26 -1.19051338e-24 3.54173402e-09] [-1.80742597e-26 -1.06967094e-24 3.18223462e-09] [-1.80742597e-26 -1.06967094e-24 3.18223462e-09] [-1.80742597e-26 -1.06967094e-24 3.18223462e-09] [ 3.94331154e-26 2.33371517e-24 -6.94272314e-09] [ 3.94333807e-26 2.33371517e-24 -6.94272314e-09] [ 3.94331154e-26 2.33371517e-24 -6.94272314e-09]] stress = [-1.31123626e-11 -1.31123626e-11 -5.72862881e-12 -1.17858475e-26 9.34509863e-27 -5.49356203e-27] energy per atom = -6.43386516322234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0