element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932882', '17.19962', '0.96427934', '0.25004222', '0.53570366', '0.15476507', '0.44044662', '0.059544446', '0.67852791', '6.6658505e-06', '0.28573793', '0.57142047', '0.19044905', '0.47621662', '0.09523025', '0.71422976'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.96427934] [0. 0. 0.25004222] [0. 0. 0.53570366] [0. 0. 0.15476507] [0. 0. 0.44044662] [0. 0. 0.05954445] [0. 0. 0.67852791] [0. 0. 0. ] [0. 0. 0.28573793] [0. 0. 0.57142047] [0. 0. 0.19044905] [0. 0. 0.47621662] [0. 0. 0.09523025] [0. 0. 0.71422976]] spacegroup = 160 cell = [[3.7933, 0, 0], [-1.89665, 3.2850941641755, 0], [0, 0, 65.2431]] ========================================= Step Time Energy fmax BFGS: 0 13:15:03 -129.268571 0.242932 BFGS: 1 13:15:03 -129.272595 0.231193 BFGS: 2 13:15:04 -129.280225 0.214922 BFGS: 3 13:15:04 -129.285296 0.218480 BFGS: 4 13:15:04 -129.303261 0.237249 BFGS: 5 13:15:04 -129.319817 0.267750 BFGS: 6 13:15:05 -129.335459 0.242347 BFGS: 7 13:15:05 -129.348429 0.173451 BFGS: 8 13:15:05 -129.356258 0.071805 BFGS: 9 13:15:05 -129.357658 0.053269 BFGS: 10 13:15:05 -129.358437 0.035178 BFGS: 11 13:15:05 -129.358991 0.033863 BFGS: 12 13:15:06 -129.359316 0.025307 BFGS: 13 13:15:06 -129.359539 0.018335 BFGS: 14 13:15:06 -129.359649 0.017742 BFGS: 15 13:15:06 -129.359699 0.011884 BFGS: 16 13:15:07 -129.359730 0.009645 BFGS: 17 13:15:07 -129.359757 0.010535 BFGS: 18 13:15:07 -129.359779 0.010134 BFGS: 19 13:15:08 -129.359794 0.008983 BFGS: 20 13:15:08 -129.359801 0.008100 BFGS: 21 13:15:08 -129.359806 0.007794 BFGS: 22 13:15:09 -129.359811 0.007812 BFGS: 23 13:15:09 -129.359821 0.008056 BFGS: 24 13:15:09 -129.359843 0.009778 BFGS: 25 13:15:10 -129.359887 0.016091 BFGS: 26 13:15:10 -129.359965 0.021444 BFGS: 27 13:15:10 -129.360057 0.020172 BFGS: 28 13:15:10 -129.360114 0.011094 BFGS: 29 13:15:10 -129.360129 0.004062 BFGS: 30 13:15:10 -129.360132 0.002173 BFGS: 31 13:15:11 -129.360135 0.002853 BFGS: 32 13:15:11 -129.360140 0.004515 BFGS: 33 13:15:11 -129.360148 0.005899 BFGS: 34 13:15:11 -129.360159 0.005948 BFGS: 35 13:15:11 -129.360167 0.004092 BFGS: 36 13:15:11 -129.360170 0.002033 BFGS: 37 13:15:11 -129.360171 0.001871 BFGS: 38 13:15:12 -129.360172 0.001517 BFGS: 39 13:15:12 -129.360173 0.000957 BFGS: 40 13:15:12 -129.360173 0.000651 BFGS: 41 13:15:12 -129.360173 0.000427 BFGS: 42 13:15:13 -129.360173 0.000269 BFGS: 43 13:15:13 -129.360173 0.000273 BFGS: 44 13:15:13 -129.360173 0.000244 BFGS: 45 13:15:13 -129.360173 0.000149 BFGS: 46 13:15:13 -129.360173 0.000097 BFGS: 47 13:15:13 -129.360173 0.000047 BFGS: 48 13:15:14 -129.360173 0.000017 BFGS: 49 13:15:14 -129.360173 0.000003 BFGS: 50 13:15:14 -129.360173 0.000001 BFGS: 51 13:15:14 -129.360173 0.000000 BFGS: 52 13:15:14 -129.360173 0.000000 BFGS: 53 13:15:15 -129.360173 0.000000 BFGS: 54 13:15:15 -129.360173 0.000000 BFGS: 55 13:15:15 -129.360173 0.000000 BFGS: 56 13:15:15 -129.360173 0.000000 BFGS: 57 13:15:15 -129.360173 0.000000 BFGS: 58 13:15:15 -129.360173 0.000000 BFGS: 59 13:15:15 -129.360173 0.000000 BFGS: 60 13:15:16 -129.360173 0.000000 BFGS: 61 13:15:16 -129.360173 0.000000 BFGS: 62 13:15:16 -129.360173 0.000000 BFGS: 63 13:15:16 -129.360173 0.000000 BFGS: 64 13:15:16 -129.360173 0.000000 BFGS: 65 13:15:16 -129.360173 0.000000 BFGS: 66 13:15:16 -129.360173 0.000000 BFGS: 67 13:15:16 -129.360173 0.000000 BFGS: 68 13:15:16 -129.360173 0.000000 BFGS: 69 13:15:16 -129.360173 0.000000 BFGS: 70 13:15:16 -129.360173 0.000000 BFGS: 71 13:15:16 -129.360173 0.000000 BFGS: 72 13:15:16 -129.360173 0.000000 BFGS: 73 13:15:17 -129.360173 0.000000 BFGS: 74 13:15:17 -129.360173 0.000000 BFGS: 75 13:15:17 -129.360173 0.000000 BFGS: 76 13:15:17 -129.360173 0.000000 BFGS: 77 13:15:17 -129.360173 0.000000 BFGS: 78 13:15:17 -129.360173 0.000000 BFGS: 79 13:15:17 -129.360173 0.000000 BFGS: 80 13:15:17 -129.360173 0.000000 BFGS: 81 13:15:17 -129.360173 0.000000 BFGS: 82 13:15:17 -129.360173 0.000000 BFGS: 83 13:15:17 -129.360173 0.000000 BFGS: 84 13:15:17 -129.360173 0.000000 BFGS: 85 13:15:18 -129.360173 0.000000 BFGS: 86 13:15:18 -129.360173 0.000000 BFGS: 87 13:15:18 -129.360173 0.000000 BFGS: 88 13:15:18 -129.360173 0.000000 BFGS: 89 13:15:18 -129.360173 0.000000 BFGS: 90 13:15:18 -129.360173 0.000000 BFGS: 91 13:15:18 -129.360173 0.000000 BFGS: 92 13:15:19 -129.360173 0.000000 BFGS: 93 13:15:19 -129.360173 0.000000 BFGS: 94 13:15:19 -129.360173 0.000000 BFGS: 95 13:15:19 -129.360173 0.000000 BFGS: 96 13:15:19 -129.360173 0.000000 BFGS: 97 13:15:19 -129.360173 0.000000 BFGS: 98 13:15:19 -129.360173 0.000000 BFGS: 99 13:15:20 -129.360173 0.000000 BFGS: 100 13:15:20 -129.360173 0.000000 BFGS: 101 13:15:20 -129.360173 0.000000 BFGS: 102 13:15:20 -129.360173 0.000000 BFGS: 103 13:15:20 -129.360173 0.000000 BFGS: 104 13:15:20 -129.360173 0.000000 BFGS: 105 13:15:20 -129.360173 0.000000 BFGS: 106 13:15:21 -129.360173 0.000000 BFGS: 107 13:15:21 -129.360173 0.000000 BFGS: 108 13:15:21 -129.360173 0.000000 BFGS: 109 13:15:21 -129.360173 0.000000 BFGS: 110 13:15:21 -129.360173 0.000000 BFGS: 111 13:15:21 -129.360173 0.000000 BFGS: 112 13:15:21 -129.360173 0.000000 BFGS: 113 13:15:22 -129.360173 0.000000 BFGS: 114 13:15:22 -129.360173 0.000000 BFGS: 115 13:15:22 -129.360173 0.000000 BFGS: 116 13:15:22 -129.360173 0.000000 BFGS: 117 13:15:22 -129.360173 0.000000 BFGS: 118 13:15:22 -129.360173 0.000000 BFGS: 119 13:15:23 -129.360173 0.000000 BFGS: 120 13:15:23 -129.360173 0.000000 BFGS: 121 13:15:23 -129.360173 0.000000 BFGS: 122 13:15:23 -129.360173 0.000000 BFGS: 123 13:15:23 -129.360173 0.000000 BFGS: 124 13:15:23 -129.360173 0.000000 BFGS: 125 13:15:23 -129.360173 0.000000 BFGS: 126 13:15:24 -129.360173 0.000000 BFGS: 127 13:15:24 -129.360173 0.000000 BFGS: 128 13:15:24 -129.360173 0.000000 BFGS: 129 13:15:24 -129.360173 0.000000 BFGS: 130 13:15:24 -129.360173 0.000000 BFGS: 131 13:15:24 -129.360173 0.000000 BFGS: 132 13:15:24 -129.360173 0.000000 BFGS: 133 13:15:25 -129.360173 0.000000 BFGS: 134 13:15:25 -129.360173 0.000000 BFGS: 135 13:15:25 -129.360173 0.000000 BFGS: 136 13:15:25 -129.360173 0.000000 BFGS: 137 13:15:25 -129.360173 0.000000 BFGS: 138 13:15:25 -129.360173 0.000000 BFGS: 139 13:15:26 -129.360173 0.000000 BFGS: 140 13:15:26 -129.360173 0.000000 BFGS: 141 13:15:26 -129.360173 0.000000 BFGS: 142 13:15:26 -129.360173 0.000000 BFGS: 143 13:15:26 -129.360173 0.000000 BFGS: 144 13:15:26 -129.360173 0.000000 BFGS: 145 13:15:27 -129.360173 0.000000 BFGS: 146 13:15:27 -129.360173 0.000000 BFGS: 147 13:15:27 -129.360173 0.000000 BFGS: 148 13:15:27 -129.360173 0.000000 BFGS: 149 13:15:27 -129.360173 0.000000 BFGS: 150 13:15:27 -129.360173 0.000000 BFGS: 151 13:15:27 -129.360173 0.000000 BFGS: 152 13:15:27 -129.360173 0.000000 BFGS: 153 13:15:27 -129.360173 0.000000 BFGS: 154 13:15:27 -129.360173 0.000000 BFGS: 155 13:15:27 -129.360173 0.000000 BFGS: 156 13:15:27 -129.360173 0.000000 BFGS: 157 13:15:27 -129.360173 0.000000 BFGS: 158 13:15:27 -129.360173 0.000000 BFGS: 159 13:15:27 -129.360173 0.000000 BFGS: 160 13:15:28 -129.360173 0.000000 BFGS: 161 13:15:28 -129.360173 0.000000 BFGS: 162 13:15:28 -129.360173 0.000000 BFGS: 163 13:15:28 -129.360173 0.000000 BFGS: 164 13:15:28 -129.360173 0.000000 BFGS: 165 13:15:28 -129.360173 0.000000 BFGS: 166 13:15:28 -129.360173 0.000000 BFGS: 167 13:15:28 -129.360173 0.000000 BFGS: 168 13:15:28 -129.360173 0.000000 BFGS: 169 13:15:28 -129.360173 0.000000 BFGS: 170 13:15:29 -129.360173 0.000000 BFGS: 171 13:15:29 -129.360173 0.000000 BFGS: 172 13:15:29 -129.360173 0.000000 BFGS: 173 13:15:29 -129.360173 0.000000 BFGS: 174 13:15:29 -129.360173 0.000000 BFGS: 175 13:15:29 -129.360173 0.000000 BFGS: 176 13:15:29 -129.360173 0.000000 BFGS: 177 13:15:29 -129.360173 0.000000 BFGS: 178 13:15:29 -129.360173 0.000000 BFGS: 179 13:15:30 -129.360173 0.000000 BFGS: 180 13:15:30 -129.360173 0.000000 BFGS: 181 13:15:30 -129.360173 0.000000 BFGS: 182 13:15:30 -129.360173 0.000000 BFGS: 183 13:15:30 -129.360173 0.000000 BFGS: 184 13:15:30 -129.360173 0.000000 BFGS: 185 13:15:30 -129.360173 0.000000 BFGS: 186 13:15:31 -129.360173 0.000000 BFGS: 187 13:15:31 -129.360173 0.000000 BFGS: 188 13:15:31 -129.360173 0.000000 BFGS: 189 13:15:31 -129.360173 0.000000 BFGS: 190 13:15:31 -129.360173 0.000000 BFGS: 191 13:15:31 -129.360173 0.000000 BFGS: 192 13:15:31 -129.360173 0.000000 BFGS: 193 13:15:31 -129.360173 0.000000 BFGS: 194 13:15:31 -129.360173 0.000000 BFGS: 195 13:15:31 -129.360173 0.000000 BFGS: 196 13:15:31 -129.360173 0.000000 BFGS: 197 13:15:31 -129.360173 0.000000 BFGS: 198 13:15:31 -129.360173 0.000000 BFGS: 199 13:15:32 -129.360173 0.000000 BFGS: 200 13:15:32 -129.360173 0.000000 BFGS: 201 13:15:32 -129.360173 0.000000 BFGS: 202 13:15:32 -129.360173 0.000000 Minimization converged after 202 steps. Maximum force component: 9.840644288701662e-09 eV/Angstrom Maximum stress component: 1.7329578060145548e-11 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', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0. 0.96428048] [0.66666667 0.33333333 0.29761381] [0.33333333 0.66666667 0.63094714] [1. 1. 0.24999476] [0.66666667 0.33333333 0.5833281 ] [0.33333333 0.66666667 0.91666143] [1. 1. 0.53570905] [0.66666667 0.33333333 0.86904238] [0.33333333 0.66666667 0.20237572] [1. 1. 0.15475667] [0.66666667 0.33333333 0.48809 ] [0.33333333 0.66666667 0.82142333] [1. 1. 0.44047095] [0.66666667 0.33333333 0.77380429] [0.33333333 0.66666667 0.10713762] [1. 1. 0.05951857] [0.66666667 0.33333333 0.39285191] [0.33333333 0.66666667 0.72618524] [1. 1. 0.67856619] [0.66666667 0.33333333 0.01189952] [0.33333333 0.66666667 0.34523286] [1. 1. 0.99999476] [0.66666667 0.33333333 0.3333281 ] [0.33333333 0.66666667 0.66666143] [1. 1. 0.28570905] [0.66666667 0.33333333 0.61904238] [0.33333333 0.66666667 0.95237572] [1. 1. 0.57142333] [0.66666667 0.33333333 0.90475667] [0.33333333 0.66666667 0.23809 ] [1. 1. 0.19047095] [0.66666667 0.33333333 0.52380429] [0.33333333 0.66666667 0.85713762] [1. 1. 0.47618524] [0.66666667 0.33333333 0.80951857] [0.33333333 0.66666667 0.14285191] [1. 1. 0.09523286] [0.66666667 0.33333333 0.42856619] [0.33333333 0.66666667 0.76189952] [0. 1. 0.71428048] [0.66666667 0.33333333 0.04761381] [0.33333333 0.66666667 0.38094714]] cellpar = Cell([[3.822618442572914, 2.716177224920751e-19, -1.5576734695940606e-17], [-1.911309221286457, 3.310484680243079, 1.5971149170507994e-17], [-4.927444507666784e-16, -7.3189703599833095e-16, 65.5442526553884]]) forces = [[-6.42057342e-26 -9.53678655e-26 8.54056673e-09] [-6.42057342e-26 -9.53678655e-26 8.54056673e-09] [-6.42057342e-26 -9.53678655e-26 8.54056673e-09] [-5.41820724e-26 -8.04835506e-26 7.20741001e-09] [-5.41820724e-26 -8.04835506e-26 7.20741001e-09] [-5.41814023e-26 -8.04835506e-26 7.20741001e-09] [ 1.04960349e-26 1.55902656e-26 -1.39616948e-09] [ 1.04963700e-26 1.55902656e-26 -1.39616948e-09] [ 1.04960349e-26 1.55902656e-26 -1.39616948e-09] [ 7.39793753e-26 1.09885125e-25 -9.84064429e-09] [ 7.39793753e-26 1.09885125e-25 -9.84064429e-09] [ 7.39793753e-26 1.09885125e-25 -9.84064429e-09] [ 3.84168796e-26 5.70665860e-26 -5.11043285e-09] [ 3.84175497e-26 5.70665860e-26 -5.11043285e-09] [ 3.84168796e-26 5.70665860e-26 -5.11043285e-09] [-1.96872009e-26 -2.92464932e-26 2.61903433e-09] [-1.96878710e-26 -2.92464932e-26 2.61903433e-09] [-1.96872009e-26 -2.92464932e-26 2.61903433e-09] [-3.74583710e-26 -5.56387204e-26 4.98266582e-09] [-3.74583710e-26 -5.56387204e-26 4.98266582e-09] [-3.74587061e-26 -5.56387204e-26 4.98266582e-09] [-5.81392489e-26 -8.63548671e-26 7.73352128e-09] [-5.81395839e-26 -8.63548671e-26 7.73352128e-09] [-5.81392489e-26 -8.63548671e-26 7.73352128e-09] [-8.71107829e-27 -1.29389836e-26 1.15873678e-09] [-8.71107829e-27 -1.29389836e-26 1.15873678e-09] [-8.71107829e-27 -1.29389836e-26 1.15873678e-09] [ 2.79295083e-26 4.14787394e-26 -3.71479182e-09] [ 2.79295083e-26 4.14787394e-26 -3.71479182e-09] [ 2.79295083e-26 4.14787394e-26 -3.71479182e-09] [ 2.97702626e-26 4.42192031e-26 -3.96000322e-09] [ 2.97702626e-26 4.42192031e-26 -3.96000322e-09] [ 2.97702626e-26 4.42192031e-26 -3.96000322e-09] [ 5.14297333e-26 7.63973596e-26 -6.84147557e-09] [ 5.14304034e-26 7.63973596e-26 -6.84147557e-09] [ 5.14297333e-26 7.63973596e-26 -6.84147557e-09] [ 3.39510851e-26 5.04291799e-26 -4.51613102e-09] [ 3.39510851e-26 5.04291799e-26 -4.51613102e-09] [ 3.39510851e-26 5.04291799e-26 -4.51613102e-09] [-2.35905149e-26 -3.50359799e-26 3.13771348e-09] [-2.35905149e-26 -3.50359799e-26 3.13771348e-09] [-2.35898448e-26 -3.50359799e-26 3.13771348e-09]] stress = [-5.34973805e-12 -5.34973805e-12 1.73295781e-11 1.46361587e-26 -2.54978331e-26 1.49940437e-27] energy per atom = -3.080004130545893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0