element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR12_160_6a_6a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.794526', '14.717197', '0.95822677', '0.56938031', '0.18045153', '0.79165122', '0.40269638', '0.68051137', '0.9998838', '0.61100325', '0.22217975', '0.83320988', '0.44432165', '0.72215885'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.95822677] [0. 0. 0.56938031] [0. 0. 0.18045153] [0. 0. 0.79165122] [0. 0. 0.40269638] [0. 0. 0.68051137] [0. 0. 0.9998838 ] [0. 0. 0.61100325] [0. 0. 0.22217975] [0. 0. 0.83320988] [0. 0. 0.44432165] [0. 0. 0.72215885]] spacegroup = 160 cell = [[3.7945, 0, 0], [-1.89725, 3.2861333946601, 0], [0, 0, 55.8448]] ========================================= Step Time Energy fmax BFGS: 0 11:27:32 -110.797526 0.231257 BFGS: 1 11:27:32 -110.800384 0.227655 BFGS: 2 11:27:32 -110.817421 0.190714 BFGS: 3 11:27:32 -110.825739 0.227317 BFGS: 4 11:27:32 -110.843592 0.250141 BFGS: 5 11:27:32 -110.859408 0.212433 BFGS: 6 11:27:32 -110.871626 0.143160 BFGS: 7 11:27:32 -110.877234 0.064921 BFGS: 8 11:27:32 -110.878354 0.056620 BFGS: 9 11:27:33 -110.879408 0.036663 BFGS: 10 11:27:33 -110.879773 0.025696 BFGS: 11 11:27:33 -110.879981 0.012830 BFGS: 12 11:27:33 -110.880038 0.008549 BFGS: 13 11:27:33 -110.880055 0.005540 BFGS: 14 11:27:33 -110.880063 0.004426 BFGS: 15 11:27:33 -110.880070 0.004832 BFGS: 16 11:27:33 -110.880075 0.004297 BFGS: 17 11:27:33 -110.880079 0.003559 BFGS: 18 11:27:33 -110.880081 0.003472 BFGS: 19 11:27:34 -110.880082 0.003580 BFGS: 20 11:27:34 -110.880084 0.003735 BFGS: 21 11:27:34 -110.880085 0.003868 BFGS: 22 11:27:34 -110.880088 0.003919 BFGS: 23 11:27:34 -110.880093 0.005139 BFGS: 24 11:27:34 -110.880101 0.006322 BFGS: 25 11:27:34 -110.880112 0.005629 BFGS: 26 11:27:34 -110.880119 0.003505 BFGS: 27 11:27:34 -110.880121 0.002123 BFGS: 28 11:27:35 -110.880122 0.001724 BFGS: 29 11:27:35 -110.880124 0.002362 BFGS: 30 11:27:35 -110.880128 0.003253 BFGS: 31 11:27:35 -110.880135 0.004040 BFGS: 32 11:27:35 -110.880143 0.003503 BFGS: 33 11:27:35 -110.880148 0.001648 BFGS: 34 11:27:35 -110.880149 0.000363 BFGS: 35 11:27:35 -110.880149 0.000086 BFGS: 36 11:27:35 -110.880149 0.000062 BFGS: 37 11:27:35 -110.880149 0.000035 BFGS: 38 11:27:35 -110.880149 0.000016 BFGS: 39 11:27:35 -110.880149 0.000020 BFGS: 40 11:27:36 -110.880149 0.000018 BFGS: 41 11:27:36 -110.880149 0.000011 BFGS: 42 11:27:36 -110.880149 0.000004 BFGS: 43 11:27:36 -110.880149 0.000001 BFGS: 44 11:27:36 -110.880149 0.000000 BFGS: 45 11:27:36 -110.880149 0.000000 BFGS: 46 11:27:36 -110.880149 0.000000 BFGS: 47 11:27:36 -110.880149 0.000000 BFGS: 48 11:27:36 -110.880149 0.000000 BFGS: 49 11:27:36 -110.880149 0.000000 BFGS: 50 11:27:37 -110.880149 0.000000 BFGS: 51 11:27:37 -110.880149 0.000000 BFGS: 52 11:27:37 -110.880149 0.000000 BFGS: 53 11:27:37 -110.880149 0.000000 BFGS: 54 11:27:37 -110.880149 0.000000 BFGS: 55 11:27:37 -110.880149 0.000000 BFGS: 56 11:27:38 -110.880149 0.000000 BFGS: 57 11:27:38 -110.880149 0.000000 BFGS: 58 11:27:38 -110.880149 0.000000 BFGS: 59 11:27:38 -110.880149 0.000000 BFGS: 60 11:27:38 -110.880149 0.000000 BFGS: 61 11:27:38 -110.880149 0.000000 BFGS: 62 11:27:38 -110.880149 0.000000 BFGS: 63 11:27:38 -110.880149 0.000000 BFGS: 64 11:27:38 -110.880149 0.000000 BFGS: 65 11:27:38 -110.880149 0.000000 BFGS: 66 11:27:38 -110.880149 0.000000 BFGS: 67 11:27:38 -110.880149 0.000000 BFGS: 68 11:27:38 -110.880149 0.000000 BFGS: 69 11:27:38 -110.880149 0.000000 BFGS: 70 11:27:38 -110.880149 0.000000 BFGS: 71 11:27:39 -110.880149 0.000000 BFGS: 72 11:27:39 -110.880149 0.000000 BFGS: 73 11:27:39 -110.880149 0.000000 BFGS: 74 11:27:39 -110.880149 0.000000 BFGS: 75 11:27:39 -110.880149 0.000000 BFGS: 76 11:27:39 -110.880149 0.000000 BFGS: 77 11:27:39 -110.880149 0.000000 BFGS: 78 11:27:39 -110.880149 0.000000 BFGS: 79 11:27:39 -110.880149 0.000000 BFGS: 80 11:27:39 -110.880149 0.000000 BFGS: 81 11:27:39 -110.880149 0.000000 BFGS: 82 11:27:39 -110.880149 0.000000 BFGS: 83 11:27:39 -110.880149 0.000000 BFGS: 84 11:27:40 -110.880149 0.000000 BFGS: 85 11:27:40 -110.880149 0.000000 BFGS: 86 11:27:40 -110.880149 0.000000 BFGS: 87 11:27:40 -110.880149 0.000000 BFGS: 88 11:27:40 -110.880149 0.000000 BFGS: 89 11:27:40 -110.880149 0.000000 BFGS: 90 11:27:40 -110.880149 0.000000 BFGS: 91 11:27:40 -110.880149 0.000000 BFGS: 92 11:27:40 -110.880149 0.000000 BFGS: 93 11:27:40 -110.880149 0.000000 BFGS: 94 11:27:40 -110.880149 0.000000 BFGS: 95 11:27:40 -110.880149 0.000000 BFGS: 96 11:27:40 -110.880149 0.000000 BFGS: 97 11:27:40 -110.880149 0.000000 BFGS: 98 11:27:40 -110.880149 0.000000 BFGS: 99 11:27:40 -110.880149 0.000000 BFGS: 100 11:27:40 -110.880149 0.000000 BFGS: 101 11:27:40 -110.880149 0.000000 BFGS: 102 11:27:40 -110.880149 0.000000 BFGS: 103 11:27:41 -110.880149 0.000000 BFGS: 104 11:27:41 -110.880149 0.000000 BFGS: 105 11:27:41 -110.880149 0.000000 BFGS: 106 11:27:41 -110.880149 0.000000 BFGS: 107 11:27:41 -110.880149 0.000000 BFGS: 108 11:27:41 -110.880149 0.000000 BFGS: 109 11:27:41 -110.880149 0.000000 BFGS: 110 11:27:41 -110.880149 0.000000 BFGS: 111 11:27:41 -110.880149 0.000000 BFGS: 112 11:27:41 -110.880149 0.000000 BFGS: 113 11:27:41 -110.880149 0.000000 BFGS: 114 11:27:41 -110.880149 0.000000 BFGS: 115 11:27:41 -110.880149 0.000000 BFGS: 116 11:27:41 -110.880149 0.000000 BFGS: 117 11:27:41 -110.880149 0.000000 BFGS: 118 11:27:41 -110.880149 0.000000 BFGS: 119 11:27:41 -110.880149 0.000000 BFGS: 120 11:27:41 -110.880149 0.000000 BFGS: 121 11:27:41 -110.880149 0.000000 BFGS: 122 11:27:41 -110.880149 0.000000 BFGS: 123 11:27:42 -110.880149 0.000000 BFGS: 124 11:27:42 -110.880149 0.000000 BFGS: 125 11:27:42 -110.880149 0.000000 BFGS: 126 11:27:42 -110.880149 0.000000 BFGS: 127 11:27:42 -110.880149 0.000000 BFGS: 128 11:27:42 -110.880149 0.000000 BFGS: 129 11:27:42 -110.880149 0.000000 BFGS: 130 11:27:42 -110.880149 0.000000 BFGS: 131 11:27:42 -110.880149 0.000000 BFGS: 132 11:27:42 -110.880149 0.000000 BFGS: 133 11:27:42 -110.880149 0.000000 BFGS: 134 11:27:42 -110.880149 0.000000 BFGS: 135 11:27:42 -110.880149 0.000000 BFGS: 136 11:27:42 -110.880149 0.000000 BFGS: 137 11:27:42 -110.880149 0.000000 BFGS: 138 11:27:42 -110.880149 0.000000 BFGS: 139 11:27:42 -110.880149 0.000000 BFGS: 140 11:27:42 -110.880149 0.000000 BFGS: 141 11:27:42 -110.880149 0.000000 BFGS: 142 11:27:42 -110.880149 0.000000 BFGS: 143 11:27:42 -110.880149 0.000000 BFGS: 144 11:27:42 -110.880149 0.000000 BFGS: 145 11:27:42 -110.880149 0.000000 BFGS: 146 11:27:43 -110.880149 0.000000 BFGS: 147 11:27:43 -110.880149 0.000000 BFGS: 148 11:27:43 -110.880149 0.000000 BFGS: 149 11:27:43 -110.880149 0.000000 BFGS: 150 11:27:43 -110.880149 0.000000 BFGS: 151 11:27:43 -110.880149 0.000000 BFGS: 152 11:27:43 -110.880149 0.000000 BFGS: 153 11:27:43 -110.880149 0.000000 BFGS: 154 11:27:43 -110.880149 0.000000 BFGS: 155 11:27:43 -110.880149 0.000000 BFGS: 156 11:27:43 -110.880149 0.000000 BFGS: 157 11:27:43 -110.880149 0.000000 BFGS: 158 11:27:43 -110.880149 0.000000 BFGS: 159 11:27:43 -110.880149 0.000000 BFGS: 160 11:27:43 -110.880149 0.000000 BFGS: 161 11:27:43 -110.880149 0.000000 BFGS: 162 11:27:43 -110.880149 0.000000 BFGS: 163 11:27:43 -110.880149 0.000000 BFGS: 164 11:27:43 -110.880149 0.000000 BFGS: 165 11:27:43 -110.880149 0.000000 BFGS: 166 11:27:43 -110.880149 0.000000 BFGS: 167 11:27:43 -110.880149 0.000000 BFGS: 168 11:27:43 -110.880149 0.000000 BFGS: 169 11:27:43 -110.880149 0.000000 BFGS: 170 11:27:43 -110.880149 0.000000 BFGS: 171 11:27:43 -110.880149 0.000000 BFGS: 172 11:27:43 -110.880149 0.000000 BFGS: 173 11:27:43 -110.880149 0.000000 BFGS: 174 11:27:43 -110.880149 0.000000 BFGS: 175 11:27:43 -110.880149 0.000000 BFGS: 176 11:27:43 -110.880149 0.000000 BFGS: 177 11:27:43 -110.880149 0.000000 BFGS: 178 11:27:43 -110.880149 0.000000 BFGS: 179 11:27:43 -110.880149 0.000000 BFGS: 180 11:27:44 -110.880149 0.000000 BFGS: 181 11:27:44 -110.880149 0.000000 BFGS: 182 11:27:44 -110.880149 0.000000 BFGS: 183 11:27:44 -110.880149 0.000000 BFGS: 184 11:27:44 -110.880149 0.000000 Minimization converged after 184 steps. Maximum force component: 9.844824886867019e-09 eV/Angstrom Maximum stress component: 9.42558159898974e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.30845050e-31 9.58250674e-01] [6.66666667e-01 3.33333333e-01 2.91584008e-01] [3.33333333e-01 6.66666667e-01 6.24917341e-01] [0.00000000e+00 4.84029944e-32 5.69361786e-01] [6.66666667e-01 3.33333333e-01 9.02695119e-01] [3.33333333e-01 6.66666667e-01 2.36028452e-01] [0.00000000e+00 5.58496089e-33 1.80472897e-01] [6.66666667e-01 3.33333333e-01 5.13806230e-01] [3.33333333e-01 6.66666667e-01 8.47139563e-01] [0.00000000e+00 0.00000000e+00 7.91584008e-01] [6.66666667e-01 3.33333333e-01 1.24917341e-01] [3.33333333e-01 6.66666667e-01 4.58250675e-01] [0.00000000e+00 6.70195307e-32 4.02695119e-01] [6.66666667e-01 3.33333333e-01 7.36028452e-01] [3.33333333e-01 6.66666667e-01 6.93617855e-02] [0.00000000e+00 1.56378905e-31 6.80472897e-01] [6.66666667e-01 3.33333333e-01 1.38062299e-02] [3.33333333e-01 6.66666667e-01 3.47139563e-01] [0.00000000e+00 1.34039061e-31 9.99917341e-01] [6.66666667e-01 3.33333333e-01 3.33250674e-01] [3.33333333e-01 6.66666667e-01 6.66584008e-01] [0.00000000e+00 1.19145832e-31 6.11028452e-01] [6.66666667e-01 3.33333333e-01 9.44361786e-01] [3.33333333e-01 6.66666667e-01 2.77695119e-01] [0.00000000e+00 4.28180335e-32 2.22139563e-01] [6.66666667e-01 3.33333333e-01 5.55472897e-01] [3.33333333e-01 6.66666667e-01 8.88806230e-01] [0.00000000e+00 6.70195307e-32 8.33250675e-01] [6.66666667e-01 3.33333333e-01 1.66584008e-01] [3.33333333e-01 6.66666667e-01 4.99917341e-01] [0.00000000e+00 5.21263016e-32 4.44361786e-01] [6.66666667e-01 3.33333333e-01 7.77695119e-01] [3.33333333e-01 6.66666667e-01 1.11028452e-01] [0.00000000e+00 1.04252603e-31 7.22139563e-01] [6.66666667e-01 3.33333333e-01 5.54728966e-02] [3.33333333e-01 6.66666667e-01 3.88806230e-01]] cellpar = Cell([[3.8226184424306284, 8.341979449435288e-18, -1.817136154431525e-17], [-1.9113092212153142, 3.310484680119827, 1.8227097676189302e-17], [-4.914619844043543e-16, 1.555463292698314e-16, 56.180787993278216]]) forces = [[-3.95292003e-26 1.25116167e-26 4.51857193e-09] [-3.95292003e-26 1.25116167e-26 4.51857193e-09] [-3.95291977e-26 1.25116167e-26 4.51857193e-09] [ 4.16082373e-26 -1.31696260e-26 -4.75623413e-09] [ 4.16082373e-26 -1.31696260e-26 -4.75623413e-09] [ 4.16082373e-26 -1.31696260e-26 -4.75623413e-09] [ 8.61191949e-26 -2.72559574e-26 -9.84482489e-09] [ 8.61198650e-26 -2.72559574e-26 -9.84482489e-09] [ 8.61191949e-26 -2.72559574e-26 -9.84482489e-09] [ 4.69052297e-26 -1.48453727e-26 -5.36190560e-09] [ 4.69052297e-26 -1.48453727e-26 -5.36190560e-09] [ 4.69052297e-26 -1.48453727e-26 -5.36190560e-09] [-4.25925360e-26 1.34804633e-26 4.86889649e-09] [-4.25924523e-26 1.34803908e-26 4.86889649e-09] [-4.25924523e-26 1.34803908e-26 4.86889649e-09] [-8.14122695e-26 2.57667400e-26 9.30652471e-09] [-8.14122276e-26 2.57667400e-26 9.30652471e-09] [-8.14122276e-26 2.57667400e-26 9.30652471e-09] [-6.81474678e-26 2.15677445e-26 7.79033549e-09] [-6.81474678e-26 2.15677445e-26 7.79033549e-09] [-6.81474678e-26 2.15677445e-26 7.79033549e-09] [ 1.04285883e-26 -3.30051341e-27 -1.19214382e-09] [ 1.04287140e-26 -3.30065850e-27 -1.19214382e-09] [ 1.04287140e-26 -3.30065850e-27 -1.19214382e-09] [ 6.46175787e-26 -2.04520636e-26 -7.38650517e-09] [ 6.46174949e-26 -2.04519910e-26 -7.38650517e-09] [ 6.46174949e-26 -2.04519910e-26 -7.38650517e-09] [ 5.27464892e-26 -1.66942068e-26 -6.02962184e-09] [ 5.27463217e-26 -1.66940618e-26 -6.02962184e-09] [ 5.27463217e-26 -1.66940618e-26 -6.02962184e-09] [-7.50675057e-27 2.37512885e-27 8.58276878e-10] [-7.50675057e-27 2.37512885e-27 8.58276878e-10] [-7.50675057e-27 2.37512885e-27 8.58276878e-10] [-6.32364255e-26 2.00148865e-26 7.22863015e-09] [-6.32357553e-26 2.00148865e-26 7.22863015e-09] [-6.32363888e-26 2.00148502e-26 7.22863015e-09]] stress = [-8.12970404e-12 -8.12970404e-12 -9.42558160e-12 -6.82883994e-27 1.17960409e-26 -2.61010584e-28] energy per atom = -3.0800041305458707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0