element(s): ['C', 'Si'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0947', '11.445794', '0.12500581', '0.3394197', '0.55370349', '0.9820652', '0.76799098', '0.92850683', '0.71427041', '0.49998105', '0.28569517', '0.071448827', '0.8392917', '0.053701694', '0.26778602', '0.41071898', '0.69635676', '0.99998378', '0.21422164', '0.35715942', '0.64279114', '0.78573303', '0.48206864', '0.62500602', '0.91073311', '0.19645099', '0.14283871', '0.42850091', '0.57144885', '0.85712116'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.12500581] [0. 0. 0.3394197 ] [0. 0. 0.55370349] [0. 0. 0.9820652 ] [0. 0. 0.76799098] [0.33333333 0.66666667 0.8392917 ] [0.33333333 0.66666667 0.05370169] [0.33333333 0.66666667 0.26778602] [0.33333333 0.66666667 0.41071898] [0.33333333 0.66666667 0.69635676] [0.66666667 0.33333333 0.48206864] [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]] spacegroup = 156 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]] ========================================= Step Time Energy fmax BFGS: 0 11:43:30 -178.287053 0.736803 BFGS: 1 11:43:30 -178.323262 0.320949 BFGS: 2 11:43:30 -178.331582 0.304755 BFGS: 3 11:43:30 -178.350355 0.242250 BFGS: 4 11:43:30 -178.353963 0.227614 BFGS: 5 11:43:30 -178.367586 0.176758 BFGS: 6 11:43:30 -178.377769 0.210612 BFGS: 7 11:43:30 -178.388474 0.211496 BFGS: 8 11:43:30 -178.394453 0.146707 BFGS: 9 11:43:30 -178.398105 0.115935 BFGS: 10 11:43:30 -178.399738 0.073803 BFGS: 11 11:43:30 -178.400426 0.070348 BFGS: 12 11:43:31 -178.400835 0.067286 BFGS: 13 11:43:31 -178.401232 0.063589 BFGS: 14 11:43:31 -178.401564 0.059410 BFGS: 15 11:43:31 -178.401807 0.055093 BFGS: 16 11:43:31 -178.402018 0.050025 BFGS: 17 11:43:31 -178.402288 0.044857 BFGS: 18 11:43:31 -178.402636 0.046896 BFGS: 19 11:43:31 -178.402971 0.054763 BFGS: 20 11:43:31 -178.403176 0.039767 BFGS: 21 11:43:31 -178.403257 0.018317 BFGS: 22 11:43:31 -178.403286 0.010342 BFGS: 23 11:43:31 -178.403300 0.007747 BFGS: 24 11:43:31 -178.403313 0.010397 BFGS: 25 11:43:31 -178.403327 0.009217 BFGS: 26 11:43:31 -178.403338 0.006996 BFGS: 27 11:43:31 -178.403342 0.003221 BFGS: 28 11:43:31 -178.403343 0.001685 BFGS: 29 11:43:31 -178.403344 0.001348 BFGS: 30 11:43:31 -178.403344 0.001077 BFGS: 31 11:43:31 -178.403344 0.001014 BFGS: 32 11:43:31 -178.403344 0.001113 BFGS: 33 11:43:31 -178.403344 0.001427 BFGS: 34 11:43:31 -178.403345 0.001758 BFGS: 35 11:43:31 -178.403345 0.002088 BFGS: 36 11:43:31 -178.403346 0.001587 BFGS: 37 11:43:31 -178.403346 0.000766 BFGS: 38 11:43:31 -178.403346 0.000523 BFGS: 39 11:43:31 -178.403346 0.000313 BFGS: 40 11:43:31 -178.403346 0.000297 BFGS: 41 11:43:31 -178.403346 0.000184 BFGS: 42 11:43:31 -178.403346 0.000092 BFGS: 43 11:43:31 -178.403346 0.000044 BFGS: 44 11:43:31 -178.403346 0.000017 BFGS: 45 11:43:31 -178.403346 0.000013 BFGS: 46 11:43:31 -178.403346 0.000006 BFGS: 47 11:43:31 -178.403346 0.000002 BFGS: 48 11:43:31 -178.403346 0.000001 BFGS: 49 11:43:31 -178.403346 0.000000 BFGS: 50 11:43:31 -178.403346 0.000000 BFGS: 51 11:43:31 -178.403346 0.000000 BFGS: 52 11:43:31 -178.403346 0.000000 BFGS: 53 11:43:31 -178.403346 0.000000 BFGS: 54 11:43:31 -178.403346 0.000000 BFGS: 55 11:43:31 -178.403346 0.000000 BFGS: 56 11:43:31 -178.403346 0.000000 BFGS: 57 11:43:31 -178.403346 0.000000 BFGS: 58 11:43:31 -178.403346 0.000000 BFGS: 59 11:43:31 -178.403346 0.000000 BFGS: 60 11:43:31 -178.403346 0.000000 BFGS: 61 11:43:31 -178.403346 0.000000 BFGS: 62 11:43:31 -178.403346 0.000000 BFGS: 63 11:43:31 -178.403346 0.000000 BFGS: 64 11:43:31 -178.403346 0.000000 BFGS: 65 11:43:31 -178.403346 0.000000 BFGS: 66 11:43:31 -178.403346 0.000000 BFGS: 67 11:43:32 -178.403346 0.000000 BFGS: 68 11:43:32 -178.403346 0.000000 BFGS: 69 11:43:32 -178.403346 0.000000 BFGS: 70 11:43:32 -178.403346 0.000000 BFGS: 71 11:43:32 -178.403346 0.000000 BFGS: 72 11:43:32 -178.403346 0.000000 BFGS: 73 11:43:32 -178.403346 0.000000 BFGS: 74 11:43:32 -178.403346 0.000000 BFGS: 75 11:43:32 -178.403346 0.000000 BFGS: 76 11:43:32 -178.403346 0.000000 BFGS: 77 11:43:32 -178.403346 0.000000 BFGS: 78 11:43:32 -178.403346 0.000000 BFGS: 79 11:43:32 -178.403346 0.000000 BFGS: 80 11:43:32 -178.403346 0.000000 BFGS: 81 11:43:32 -178.403346 0.000000 BFGS: 82 11:43:32 -178.403346 0.000000 BFGS: 83 11:43:32 -178.403346 0.000000 BFGS: 84 11:43:32 -178.403346 0.000000 BFGS: 85 11:43:32 -178.403346 0.000000 BFGS: 86 11:43:32 -178.403346 0.000000 BFGS: 87 11:43:32 -178.403346 0.000000 BFGS: 88 11:43:32 -178.403346 0.000000 BFGS: 89 11:43:32 -178.403346 0.000000 BFGS: 90 11:43:32 -178.403346 0.000000 BFGS: 91 11:43:32 -178.403346 0.000000 BFGS: 92 11:43:32 -178.403346 0.000000 BFGS: 93 11:43:32 -178.403346 0.000000 BFGS: 94 11:43:32 -178.403346 0.000000 BFGS: 95 11:43:32 -178.403346 0.000000 BFGS: 96 11:43:32 -178.403346 0.000000 BFGS: 97 11:43:32 -178.403346 0.000000 BFGS: 98 11:43:32 -178.403346 0.000000 BFGS: 99 11:43:32 -178.403346 0.000000 BFGS: 100 11:43:32 -178.403346 0.000000 BFGS: 101 11:43:32 -178.403346 0.000000 BFGS: 102 11:43:32 -178.403346 0.000000 BFGS: 103 11:43:32 -178.403346 0.000000 BFGS: 104 11:43:32 -178.403346 0.000000 BFGS: 105 11:43:32 -178.403346 0.000000 BFGS: 106 11:43:32 -178.403346 0.000000 BFGS: 107 11:43:32 -178.403346 0.000000 BFGS: 108 11:43:32 -178.403346 0.000000 BFGS: 109 11:43:32 -178.403346 0.000000 BFGS: 110 11:43:32 -178.403346 0.000000 BFGS: 111 11:43:32 -178.403346 0.000000 BFGS: 112 11:43:32 -178.403346 0.000000 BFGS: 113 11:43:32 -178.403346 0.000000 Minimization converged after 113 steps. Maximum force component: 9.653618571192625e-09 eV/Angstrom Maximum stress component: 1.688503234441758e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[8.42461534e-38 0.00000000e+00 1.25102602e-01] [0.00000000e+00 0.00000000e+00 3.39008664e-01] [5.98559657e-36 0.00000000e+00 5.53489156e-01] [5.83037354e-36 0.00000000e+00 9.81599296e-01] [0.00000000e+00 1.23486916e-35 7.67969657e-01] [3.33333333e-01 6.66666667e-01 8.39583068e-01] [3.33333333e-01 6.66666667e-01 5.34891663e-02] [3.33333333e-01 6.66666667e-01 2.67118832e-01] [3.33333333e-01 6.66666667e-01 4.10622529e-01] [3.33333333e-01 6.66666667e-01 6.96079750e-01] [6.66666667e-01 3.33333333e-01 4.81599285e-01] [6.66666667e-01 3.33333333e-01 6.25102994e-01] [6.66666667e-01 3.33333333e-01 9.10614838e-01] [6.66666667e-01 3.33333333e-01 1.96134372e-01] [9.24156982e-37 0.00000000e+00 9.28519734e-01] [4.28400572e-37 0.00000000e+00 7.14592252e-01] [0.00000000e+00 2.84471259e-36 5.00111764e-01] [8.15030199e-36 0.00000000e+00 2.85631272e-01] [0.00000000e+00 4.89789313e-37 7.18653433e-02] [3.33333333e-01 6.66666667e-01 1.11760469e-04] [3.33333333e-01 6.66666667e-01 2.14039268e-01] [3.33333333e-01 6.66666667e-01 3.57384888e-01] [3.33333333e-01 6.66666667e-01 6.43001080e-01] [3.33333333e-01 6.66666667e-01 7.86345813e-01] [6.66666667e-01 3.33333333e-01 1.43008099e-01] [6.66666667e-01 3.33333333e-01 4.28520615e-01] [6.66666667e-01 3.33333333e-01 5.71865358e-01] [6.66666667e-01 3.33333333e-01 8.57488565e-01]] cellpar = Cell([[3.06917084562489, -1.4102182288376716e-18, -1.4462559822295971e-41], [-1.534585422812445, 2.6579799208657335, -3.4640805930667704e-40], [-1.6742613497633695e-40, -4.9499050763161e-38, 35.53569363565432]]) forces = [[ 2.02785922e-50 5.99530692e-48 -4.30407021e-09] [-4.28201889e-50 -1.26596645e-47 9.08845632e-09] [ 2.94941647e-50 8.71986417e-48 -6.26004776e-09] [-3.22819852e-30 2.79570193e-30 -7.01415659e-09] [-3.22819852e-30 2.79570193e-30 9.58204183e-09] [-2.60779470e-50 -7.70986932e-48 5.53496582e-09] [ 4.54829463e-50 1.34469010e-47 -9.65361857e-09] [-8.07049631e-31 -8.21092721e-48 6.16089413e-09] [-6.65533969e-51 -1.96763186e-48 1.41257583e-09] [-3.22819852e-30 2.79570193e-30 3.96433875e-09] [ 2.96310850e-50 8.76034426e-48 -6.28910868e-09] [ 1.81882682e-50 5.37730868e-48 -3.86040522e-09] [ 2.60638029e-51 7.70568766e-49 -5.53196378e-10] [-7.42056698e-51 -2.19386909e-48 1.57499302e-09] [ 1.77106638e-50 5.23610635e-48 -3.75903514e-09] [-3.27125742e-50 -9.67137761e-48 6.94314550e-09] [ 3.73600002e-50 1.10453756e-47 -7.92954769e-09] [-3.87001002e-50 -1.14415723e-47 8.21397989e-09] [-3.22819852e-30 2.79570193e-30 -7.65011970e-09] [ 4.27162774e-50 1.26289434e-47 -9.06640141e-09] [-2.11112621e-50 -6.24148336e-48 4.48080190e-09] [-3.22819852e-30 2.79570193e-30 5.18428100e-09] [-5.18561635e-51 -1.53311242e-48 1.10063147e-09] [ 3.22819852e-30 -2.79570193e-30 7.32423588e-09] [ 1.57634654e-51 4.66042278e-49 -3.34574812e-10] [ 8.49372141e-51 2.51114408e-48 -1.80276682e-09] [ 2.35997677e-50 6.97720282e-48 -5.00897973e-09] [-1.37607945e-50 -4.06833894e-48 2.92068725e-09]] stress = [ 1.17704831e-11 1.17704831e-11 1.68850323e-11 5.21992133e-34 -5.02341087e-50 9.26082850e-28] energy per atom = -6.371548063739406 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0