element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:33:42 -227.676338 0.289406 BFGS: 1 11:33:42 -227.688316 0.271787 BFGS: 2 11:33:42 -227.698405 0.249409 BFGS: 3 11:33:43 -227.703774 0.241170 BFGS: 4 11:33:43 -227.720717 0.204619 BFGS: 5 11:33:43 -227.736377 0.266518 BFGS: 6 11:33:43 -227.754229 0.362464 BFGS: 7 11:33:43 -227.769735 0.328158 BFGS: 8 11:33:43 -227.776344 0.177958 BFGS: 9 11:33:43 -227.778549 0.062476 BFGS: 10 11:33:43 -227.779250 0.050518 BFGS: 11 11:33:43 -227.779518 0.026607 BFGS: 12 11:33:43 -227.779617 0.017451 BFGS: 13 11:33:43 -227.779649 0.012684 BFGS: 14 11:33:44 -227.779664 0.009157 BFGS: 15 11:33:44 -227.779672 0.005580 BFGS: 16 11:33:44 -227.779675 0.004782 BFGS: 17 11:33:44 -227.779677 0.004408 BFGS: 18 11:33:44 -227.779679 0.003128 BFGS: 19 11:33:45 -227.779681 0.003593 BFGS: 20 11:33:45 -227.779683 0.003377 BFGS: 21 11:33:45 -227.779685 0.004521 BFGS: 22 11:33:45 -227.779688 0.004349 BFGS: 23 11:33:46 -227.779690 0.003202 BFGS: 24 11:33:46 -227.779692 0.002067 BFGS: 25 11:33:46 -227.779693 0.001837 BFGS: 26 11:33:46 -227.779693 0.001424 BFGS: 27 11:33:46 -227.779694 0.001642 BFGS: 28 11:33:46 -227.779694 0.002927 BFGS: 29 11:33:46 -227.779695 0.004317 BFGS: 30 11:33:46 -227.779697 0.004667 BFGS: 31 11:33:46 -227.779698 0.003141 BFGS: 32 11:33:46 -227.779699 0.001048 BFGS: 33 11:33:46 -227.779699 0.000345 BFGS: 34 11:33:46 -227.779699 0.000262 BFGS: 35 11:33:47 -227.779699 0.000253 BFGS: 36 11:33:47 -227.779699 0.000222 BFGS: 37 11:33:47 -227.779699 0.000168 BFGS: 38 11:33:48 -227.779699 0.000087 BFGS: 39 11:33:48 -227.779699 0.000057 BFGS: 40 11:33:49 -227.779699 0.000043 BFGS: 41 11:33:50 -227.779699 0.000044 BFGS: 42 11:33:50 -227.779699 0.000053 BFGS: 43 11:33:50 -227.779699 0.000055 BFGS: 44 11:33:50 -227.779699 0.000067 BFGS: 45 11:33:50 -227.779699 0.000073 BFGS: 46 11:33:51 -227.779699 0.000071 BFGS: 47 11:33:51 -227.779699 0.000067 BFGS: 48 11:33:51 -227.779699 0.000062 BFGS: 49 11:33:51 -227.779699 0.000040 BFGS: 50 11:33:51 -227.779699 0.000025 BFGS: 51 11:33:52 -227.779699 0.000021 BFGS: 52 11:33:52 -227.779699 0.000013 BFGS: 53 11:33:52 -227.779699 0.000006 BFGS: 54 11:33:52 -227.779699 0.000003 BFGS: 55 11:33:52 -227.779699 0.000002 BFGS: 56 11:33:52 -227.779699 0.000001 BFGS: 57 11:33:52 -227.779699 0.000001 BFGS: 58 11:33:52 -227.779699 0.000001 BFGS: 59 11:33:53 -227.779699 0.000001 BFGS: 60 11:33:53 -227.779699 0.000001 BFGS: 61 11:33:54 -227.779699 0.000001 BFGS: 62 11:33:54 -227.779699 0.000001 BFGS: 63 11:33:54 -227.779699 0.000001 BFGS: 64 11:33:54 -227.779699 0.000001 BFGS: 65 11:33:55 -227.779699 0.000001 BFGS: 66 11:33:55 -227.779699 0.000001 BFGS: 67 11:33:55 -227.779699 0.000001 BFGS: 68 11:33:56 -227.779699 0.000001 BFGS: 69 11:33:56 -227.779699 0.000001 BFGS: 70 11:33:57 -227.779699 0.000001 BFGS: 71 11:33:57 -227.779699 0.000001 BFGS: 72 11:33:57 -227.779699 0.000001 BFGS: 73 11:33:58 -227.779699 0.000000 BFGS: 74 11:33:58 -227.779699 0.000000 BFGS: 75 11:33:58 -227.779699 0.000000 BFGS: 76 11:33:59 -227.779699 0.000000 BFGS: 77 11:33:59 -227.779699 0.000000 BFGS: 78 11:33:59 -227.779699 0.000000 BFGS: 79 11:34:00 -227.779699 0.000000 BFGS: 80 11:34:00 -227.779699 0.000000 BFGS: 81 11:34:01 -227.779699 0.000000 BFGS: 82 11:34:01 -227.779699 0.000000 BFGS: 83 11:34:02 -227.779699 0.000000 BFGS: 84 11:34:02 -227.779699 0.000000 BFGS: 85 11:34:03 -227.779699 0.000000 BFGS: 86 11:34:04 -227.779699 0.000000 BFGS: 87 11:34:05 -227.779699 0.000000 BFGS: 88 11:34:06 -227.779699 0.000000 BFGS: 89 11:34:06 -227.779699 0.000000 BFGS: 90 11:34:06 -227.779699 0.000000 BFGS: 91 11:34:06 -227.779699 0.000000 BFGS: 92 11:34:07 -227.779699 0.000000 BFGS: 93 11:34:07 -227.779699 0.000000 BFGS: 94 11:34:07 -227.779699 0.000000 BFGS: 95 11:34:07 -227.779699 0.000000 BFGS: 96 11:34:08 -227.779699 0.000000 BFGS: 97 11:34:08 -227.779699 0.000000 BFGS: 98 11:34:08 -227.779699 0.000000 BFGS: 99 11:34:08 -227.779699 0.000000 BFGS: 100 11:34:09 -227.779699 0.000000 BFGS: 101 11:34:09 -227.779699 0.000000 BFGS: 102 11:34:09 -227.779699 0.000000 BFGS: 103 11:34:10 -227.779699 0.000000 BFGS: 104 11:34:10 -227.779699 0.000000 BFGS: 105 11:34:11 -227.779699 0.000000 BFGS: 106 11:34:11 -227.779699 0.000000 BFGS: 107 11:34:12 -227.779699 0.000000 BFGS: 108 11:34:12 -227.779699 0.000000 BFGS: 109 11:34:12 -227.779699 0.000000 BFGS: 110 11:34:12 -227.779699 0.000000 BFGS: 111 11:34:12 -227.779699 0.000000 BFGS: 112 11:34:13 -227.779699 0.000000 BFGS: 113 11:34:13 -227.779699 0.000000 BFGS: 114 11:34:14 -227.779699 0.000000 BFGS: 115 11:34:14 -227.779699 0.000000 BFGS: 116 11:34:14 -227.779699 0.000000 BFGS: 117 11:34:14 -227.779699 0.000000 BFGS: 118 11:34:15 -227.779699 0.000000 BFGS: 119 11:34:15 -227.779699 0.000000 BFGS: 120 11:34:15 -227.779699 0.000000 BFGS: 121 11:34:16 -227.779699 0.000000 BFGS: 122 11:34:16 -227.779699 0.000000 BFGS: 123 11:34:16 -227.779699 0.000000 BFGS: 124 11:34:16 -227.779699 0.000000 BFGS: 125 11:34:17 -227.779699 0.000000 BFGS: 126 11:34:17 -227.779699 0.000000 BFGS: 127 11:34:17 -227.779699 0.000000 BFGS: 128 11:34:18 -227.779699 0.000000 BFGS: 129 11:34:18 -227.779699 0.000000 BFGS: 130 11:34:18 -227.779699 0.000000 BFGS: 131 11:34:19 -227.779699 0.000000 BFGS: 132 11:34:19 -227.779699 0.000000 BFGS: 133 11:34:21 -227.779699 0.000000 BFGS: 134 11:34:21 -227.779699 0.000000 BFGS: 135 11:34:21 -227.779699 0.000000 BFGS: 136 11:34:21 -227.779699 0.000000 BFGS: 137 11:34:21 -227.779699 0.000000 BFGS: 138 11:34:22 -227.779699 0.000000 BFGS: 139 11:34:22 -227.779699 0.000000 BFGS: 140 11:34:22 -227.779699 0.000000 BFGS: 141 11:34:23 -227.779699 0.000000 BFGS: 142 11:34:23 -227.779699 0.000000 BFGS: 143 11:34:23 -227.779699 0.000000 BFGS: 144 11:34:23 -227.779699 0.000000 BFGS: 145 11:34:23 -227.779699 0.000000 BFGS: 146 11:34:24 -227.779699 0.000000 BFGS: 147 11:34:24 -227.779699 0.000000 BFGS: 148 11:34:25 -227.779699 0.000000 BFGS: 149 11:34:25 -227.779699 0.000000 BFGS: 150 11:34:26 -227.779699 0.000000 BFGS: 151 11:34:28 -227.779699 0.000000 BFGS: 152 11:34:29 -227.779699 0.000000 BFGS: 153 11:34:29 -227.779699 0.000000 BFGS: 154 11:34:30 -227.779699 0.000000 BFGS: 155 11:34:30 -227.779699 0.000000 BFGS: 156 11:34:32 -227.779699 0.000000 BFGS: 157 11:34:34 -227.779699 0.000000 BFGS: 158 11:34:35 -227.779699 0.000000 BFGS: 159 11:34:36 -227.779699 0.000000 BFGS: 160 11:34:36 -227.779699 0.000000 BFGS: 161 11:34:36 -227.779699 0.000000 BFGS: 162 11:34:36 -227.779699 0.000000 BFGS: 163 11:34:37 -227.779699 0.000000 BFGS: 164 11:34:37 -227.779699 0.000000 BFGS: 165 11:34:37 -227.779699 0.000000 BFGS: 166 11:34:37 -227.779699 0.000000 BFGS: 167 11:34:37 -227.779699 0.000000 BFGS: 168 11:34:37 -227.779699 0.000000 BFGS: 169 11:34:38 -227.779699 0.000000 BFGS: 170 11:34:38 -227.779699 0.000000 BFGS: 171 11:34:38 -227.779699 0.000000 BFGS: 172 11:34:38 -227.779699 0.000000 BFGS: 173 11:34:39 -227.779699 0.000000 BFGS: 174 11:34:39 -227.779699 0.000000 BFGS: 175 11:34:39 -227.779699 0.000000 BFGS: 176 11:34:39 -227.779699 0.000000 BFGS: 177 11:34:40 -227.779699 0.000000 BFGS: 178 11:34:40 -227.779699 0.000000 BFGS: 179 11:34:40 -227.779699 0.000000 BFGS: 180 11:34:40 -227.779699 0.000000 BFGS: 181 11:34:41 -227.779699 0.000000 Minimization converged after 181 steps. Maximum force component: 9.859203231599169e-09 eV/Angstrom Maximum stress component: 7.683456582144586e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.00308851e-36 0.00000000e+00 9.73087380e-02] [0.00000000e+00 6.35156820e-35 2.08395310e-01] [0.00000000e+00 6.12161606e-38 3.19483807e-01] [0.00000000e+00 4.55520515e-36 4.30572397e-01] [0.00000000e+00 7.84054636e-36 5.41660948e-01] [5.20943716e-36 0.00000000e+00 6.52748713e-01] [0.00000000e+00 1.53301529e-35 7.63761432e-01] [0.00000000e+00 2.41441331e-36 9.86273146e-01] [3.33333333e-01 6.66666667e-01 8.74939125e-01] [3.33333333e-01 6.66666667e-01 4.16744184e-02] [3.33333333e-01 6.66666667e-01 2.63852709e-01] [3.33333333e-01 6.66666667e-01 4.86029866e-01] [3.33333333e-01 6.66666667e-01 7.08206042e-01] [6.66666667e-01 3.33333333e-01 5.97118182e-01] [6.66666667e-01 3.33333333e-01 8.19537872e-01] [6.66666667e-01 3.33333333e-01 3.74941288e-01] [6.66666667e-01 3.33333333e-01 1.52764284e-01] [6.66666667e-01 3.33333333e-01 9.30498004e-01] [1.50235470e-36 0.00000000e+00 9.44588131e-01] [6.27375056e-36 0.00000000e+00 7.22042661e-01] [0.00000000e+00 4.01972863e-36 6.11014132e-01] [9.19823250e-36 0.00000000e+00 4.99928133e-01] [0.00000000e+00 0.00000000e+00 3.88839673e-01] [7.58781221e-38 0.00000000e+00 2.77751081e-01] [5.32664053e-37 0.00000000e+00 1.66662484e-01] [1.67370820e-36 0.00000000e+00 5.55747120e-02] [3.33333333e-01 6.66666667e-01 2.22313986e-01] [3.33333333e-01 6.66666667e-01 4.44491161e-01] [3.33333333e-01 6.66666667e-01 1.28386487e-04] [3.33333333e-01 6.66666667e-01 6.66668290e-01] [3.33333333e-01 6.66666667e-01 8.33394192e-01] [6.66666667e-01 3.33333333e-01 1.11225198e-01] [6.66666667e-01 3.33333333e-01 3.33402588e-01] [6.66666667e-01 3.33333333e-01 5.55579484e-01] [6.66666667e-01 3.33333333e-01 7.77851463e-01] [6.66666667e-01 3.33333333e-01 8.88777985e-01]] cellpar = Cell([[3.0749387912634623, -2.3500493457633217e-18, -3.069568152321354e-40], [-1.5374693956317311, 2.6629751083163824, -8.710572397119348e-38], [-4.5156331336138927e-39, -7.837741739573893e-37, 45.28546124815275]]) forces = [[-7.53309248e-49 -1.30751174e-46 7.55463425e-09] [-2.27471816e-49 -3.94820681e-47 2.28122299e-09] [ 6.44847216e-49 1.11925522e-46 -6.46691234e-09] [ 2.69017882e-49 4.66931794e-47 -2.69787170e-09] [-5.74485247e-49 -9.97128613e-47 5.76128056e-09] [-4.25584961e-49 -7.38683793e-47 4.26801972e-09] [ 5.83948351e-50 1.01355363e-47 -5.85618221e-10] [-1.39340415e-49 -2.41851842e-47 1.39738876e-09] [ 8.74461343e-49 1.51779429e-46 -8.76961970e-09] [-6.46853066e-30 5.60191188e-30 2.02014605e-09] [ 1.97979921e-49 3.43631878e-47 -1.98546068e-09] [ 6.46853066e-30 -5.60191188e-30 3.61102259e-10] [-1.59327637e-49 -2.76543473e-47 1.59783253e-09] [-7.06737281e-49 -1.22667722e-46 7.08758281e-09] [ 7.88810598e-49 1.36913110e-46 -7.91066296e-09] [ 8.61200701e-49 1.49477792e-46 -8.63663407e-09] [-6.08108591e-49 -1.05548833e-46 6.09847550e-09] [ 3.07117047e-49 5.33060155e-47 -3.07995285e-09] [-2.83918009e-50 -4.92793804e-48 2.84729906e-10] [ 6.46853066e-30 -5.60191188e-30 1.54921320e-09] [-6.96969288e-49 -1.20972300e-46 6.98962355e-09] [-6.46853066e-30 5.60191188e-30 3.17392068e-09] [ 5.87685643e-49 1.02004041e-46 -5.89366200e-09] [ 3.23426533e-30 -2.80095594e-30 -3.33279371e-09] [-4.49098868e-49 -7.79496659e-47 4.50383120e-09] [-4.37377966e-49 -7.59152800e-47 4.38628700e-09] [ 2.35783270e-51 4.09246792e-49 -2.36457520e-11] [ 6.46853066e-30 -5.60191188e-30 -8.26241742e-10] [-1.82677921e-49 -3.17072341e-47 1.83200310e-09] [ 6.46853066e-30 -5.60191188e-30 2.16966622e-09] [-6.46853066e-30 5.60191188e-30 -9.85920323e-09] [-8.38096142e-49 -1.45467555e-46 8.40492778e-09] [ 8.93223705e-49 1.55035994e-46 -8.95777985e-09] [-7.24166629e-49 -1.25692917e-46 7.26237470e-09] [ 3.47463290e-49 6.03088747e-47 -3.48456902e-09] [ 6.45516100e-49 1.12041619e-46 -6.47362031e-09]] stress = [-3.41660971e-13 -3.41660971e-13 -7.68345658e-12 -2.18934257e-49 1.26213346e-50 7.15777880e-29] energy per atom = -6.327213862251924 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0