element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_156_8a6b6c_8a6b6c 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', 'z37', 'z38', 'z39', 'z40'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7973', '16.355489', '0.087487667', '0.23746772', '0.33746665', '0.43746727', '0.53748936', '0.98746499', '0.73748775', '0.88746723', '0.95000557', '0.85000199', '0.70000823', '0.50001088', '0.40001156', '0.30001005', '0.2000034', '0.050015229', '0.38751548', '0.037515042', '0.18749196', '0.83749012', '0.58746688', '0.68748801', '0.15001238', '1.0753233e-05', '0.80001272', '0.35000728', '0.65001523', '0.55000934', '0.2875172', '0.78749007', '0.13749035', '0.93751586', '0.63751374', '0.48751473', '0.6000081', '0.45000815', '0.75001016', '0.25000995', '0.90001581', '0.10000513'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 8.7487667e-02] [0.0000000e+00 0.0000000e+00 2.3746772e-01] [0.0000000e+00 0.0000000e+00 3.3746665e-01] [0.0000000e+00 0.0000000e+00 4.3746727e-01] [0.0000000e+00 0.0000000e+00 5.3748936e-01] [0.0000000e+00 0.0000000e+00 9.8746499e-01] [0.0000000e+00 0.0000000e+00 7.3748775e-01] [0.0000000e+00 0.0000000e+00 8.8746723e-01] [6.6666667e-01 3.3333333e-01 3.8751548e-01] [6.6666667e-01 3.3333333e-01 3.7515042e-02] [6.6666667e-01 3.3333333e-01 1.8749196e-01] [6.6666667e-01 3.3333333e-01 8.3749012e-01] [6.6666667e-01 3.3333333e-01 5.8746688e-01] [6.6666667e-01 3.3333333e-01 6.8748801e-01] [3.3333333e-01 6.6666667e-01 2.8751720e-01] [3.3333333e-01 6.6666667e-01 7.8749007e-01] [3.3333333e-01 6.6666667e-01 1.3749035e-01] [3.3333333e-01 6.6666667e-01 9.3751586e-01] [3.3333333e-01 6.6666667e-01 6.3751374e-01] [3.3333333e-01 6.6666667e-01 4.8751473e-01] [0.0000000e+00 0.0000000e+00 9.5000557e-01] [0.0000000e+00 0.0000000e+00 8.5000199e-01] [0.0000000e+00 0.0000000e+00 7.0000823e-01] [0.0000000e+00 0.0000000e+00 5.0001088e-01] [0.0000000e+00 0.0000000e+00 4.0001156e-01] [0.0000000e+00 0.0000000e+00 3.0001005e-01] [0.0000000e+00 0.0000000e+00 2.0000340e-01] [0.0000000e+00 0.0000000e+00 5.0015229e-02] [6.6666667e-01 3.3333333e-01 1.5001238e-01] [6.6666667e-01 3.3333333e-01 1.0753233e-05] [6.6666667e-01 3.3333333e-01 8.0001272e-01] [6.6666667e-01 3.3333333e-01 3.5000728e-01] [6.6666667e-01 3.3333333e-01 6.5001523e-01] [6.6666667e-01 3.3333333e-01 5.5000934e-01] [3.3333333e-01 6.6666667e-01 6.0000810e-01] [3.3333333e-01 6.6666667e-01 4.5000815e-01] [3.3333333e-01 6.6666667e-01 7.5001016e-01] [3.3333333e-01 6.6666667e-01 2.5000995e-01] [3.3333333e-01 6.6666667e-01 9.0001581e-01] [3.3333333e-01 6.6666667e-01 1.0000513e-01]] spacegroup = 156 cell = [[3.7973, 0, 0], [-1.89865, 3.2885582657906, 0], [0, 0, 62.1067]] ========================================= Step Time Energy fmax BFGS: 0 12:50:08 -123.129695 0.204740 BFGS: 1 12:50:08 -123.131484 0.200617 BFGS: 2 12:50:08 -123.154289 0.173514 BFGS: 3 12:50:09 -123.169029 0.200480 BFGS: 4 12:50:09 -123.180522 0.217836 BFGS: 5 12:50:09 -123.189946 0.180281 BFGS: 6 12:50:09 -123.196133 0.109818 BFGS: 7 12:50:10 -123.197992 0.073978 BFGS: 8 12:50:10 -123.199142 0.046812 BFGS: 9 12:50:10 -123.199581 0.041759 BFGS: 10 12:50:10 -123.199883 0.027752 BFGS: 11 12:50:10 -123.200008 0.015018 BFGS: 12 12:50:10 -123.200044 0.007602 BFGS: 13 12:50:10 -123.200054 0.004968 BFGS: 14 12:50:10 -123.200059 0.004844 BFGS: 15 12:50:10 -123.200062 0.004991 BFGS: 16 12:50:11 -123.200065 0.004800 BFGS: 17 12:50:11 -123.200068 0.004405 BFGS: 18 12:50:11 -123.200070 0.004065 BFGS: 19 12:50:11 -123.200072 0.003935 BFGS: 20 12:50:11 -123.200074 0.003937 BFGS: 21 12:50:11 -123.200078 0.005010 BFGS: 22 12:50:11 -123.200084 0.006796 BFGS: 23 12:50:11 -123.200093 0.007350 BFGS: 24 12:50:11 -123.200104 0.007851 BFGS: 25 12:50:11 -123.200113 0.006006 BFGS: 26 12:50:11 -123.200121 0.007682 BFGS: 27 12:50:11 -123.200128 0.007572 BFGS: 28 12:50:11 -123.200137 0.008671 BFGS: 29 12:50:11 -123.200147 0.009711 BFGS: 30 12:50:11 -123.200155 0.007063 BFGS: 31 12:50:11 -123.200159 0.002862 BFGS: 32 12:50:11 -123.200161 0.002185 BFGS: 33 12:50:11 -123.200162 0.002267 BFGS: 34 12:50:11 -123.200163 0.002158 BFGS: 35 12:50:12 -123.200164 0.001775 BFGS: 36 12:50:12 -123.200165 0.001195 BFGS: 37 12:50:12 -123.200165 0.000662 BFGS: 38 12:50:12 -123.200165 0.000591 BFGS: 39 12:50:12 -123.200165 0.000451 BFGS: 40 12:50:12 -123.200165 0.000394 BFGS: 41 12:50:12 -123.200165 0.000423 BFGS: 42 12:50:13 -123.200165 0.000319 BFGS: 43 12:50:14 -123.200165 0.000255 BFGS: 44 12:50:14 -123.200165 0.000207 BFGS: 45 12:50:14 -123.200165 0.000191 BFGS: 46 12:50:14 -123.200165 0.000265 BFGS: 47 12:50:15 -123.200165 0.000278 BFGS: 48 12:50:15 -123.200165 0.000210 BFGS: 49 12:50:15 -123.200165 0.000141 BFGS: 50 12:50:16 -123.200165 0.000083 BFGS: 51 12:50:16 -123.200165 0.000083 BFGS: 52 12:50:16 -123.200165 0.000088 BFGS: 53 12:50:16 -123.200165 0.000103 BFGS: 54 12:50:17 -123.200165 0.000139 BFGS: 55 12:50:17 -123.200165 0.000152 BFGS: 56 12:50:17 -123.200165 0.000107 BFGS: 57 12:50:17 -123.200165 0.000047 BFGS: 58 12:50:17 -123.200165 0.000034 BFGS: 59 12:50:18 -123.200165 0.000036 BFGS: 60 12:50:18 -123.200165 0.000056 BFGS: 61 12:50:18 -123.200165 0.000066 BFGS: 62 12:50:18 -123.200165 0.000053 BFGS: 63 12:50:18 -123.200165 0.000041 BFGS: 64 12:50:19 -123.200165 0.000029 BFGS: 65 12:50:19 -123.200165 0.000025 BFGS: 66 12:50:19 -123.200165 0.000027 BFGS: 67 12:50:19 -123.200165 0.000017 BFGS: 68 12:50:19 -123.200165 0.000006 BFGS: 69 12:50:20 -123.200165 0.000002 BFGS: 70 12:50:20 -123.200165 0.000001 BFGS: 71 12:50:20 -123.200165 0.000001 BFGS: 72 12:50:21 -123.200165 0.000001 BFGS: 73 12:50:21 -123.200165 0.000001 BFGS: 74 12:50:22 -123.200165 0.000000 BFGS: 75 12:50:22 -123.200165 0.000000 BFGS: 76 12:50:22 -123.200165 0.000000 BFGS: 77 12:50:22 -123.200165 0.000000 BFGS: 78 12:50:23 -123.200165 0.000000 BFGS: 79 12:50:23 -123.200165 0.000000 BFGS: 80 12:50:23 -123.200165 0.000000 BFGS: 81 12:50:23 -123.200165 0.000000 BFGS: 82 12:50:23 -123.200165 0.000000 BFGS: 83 12:50:24 -123.200165 0.000000 BFGS: 84 12:50:24 -123.200165 0.000000 BFGS: 85 12:50:24 -123.200165 0.000000 BFGS: 86 12:50:25 -123.200165 0.000000 BFGS: 87 12:50:25 -123.200165 0.000000 BFGS: 88 12:50:25 -123.200165 0.000000 BFGS: 89 12:50:25 -123.200165 0.000000 BFGS: 90 12:50:25 -123.200165 0.000000 BFGS: 91 12:50:26 -123.200165 0.000000 BFGS: 92 12:50:26 -123.200165 0.000000 BFGS: 93 12:50:26 -123.200165 0.000000 BFGS: 94 12:50:26 -123.200165 0.000000 BFGS: 95 12:50:26 -123.200165 0.000000 BFGS: 96 12:50:26 -123.200165 0.000000 BFGS: 97 12:50:27 -123.200165 0.000000 BFGS: 98 12:50:27 -123.200165 0.000000 BFGS: 99 12:50:27 -123.200165 0.000000 BFGS: 100 12:50:27 -123.200165 0.000000 BFGS: 101 12:50:27 -123.200165 0.000000 BFGS: 102 12:50:27 -123.200165 0.000000 BFGS: 103 12:50:27 -123.200165 0.000000 BFGS: 104 12:50:27 -123.200165 0.000000 BFGS: 105 12:50:27 -123.200165 0.000000 BFGS: 106 12:50:28 -123.200165 0.000000 BFGS: 107 12:50:28 -123.200165 0.000000 BFGS: 108 12:50:28 -123.200165 0.000000 BFGS: 109 12:50:28 -123.200165 0.000000 BFGS: 110 12:50:28 -123.200165 0.000000 BFGS: 111 12:50:28 -123.200165 0.000000 BFGS: 112 12:50:29 -123.200165 0.000000 BFGS: 113 12:50:29 -123.200165 0.000000 BFGS: 114 12:50:29 -123.200165 0.000000 BFGS: 115 12:50:29 -123.200165 0.000000 BFGS: 116 12:50:29 -123.200165 0.000000 BFGS: 117 12:50:29 -123.200165 0.000000 BFGS: 118 12:50:30 -123.200165 0.000000 BFGS: 119 12:50:30 -123.200165 0.000000 BFGS: 120 12:50:30 -123.200165 0.000000 BFGS: 121 12:50:30 -123.200165 0.000000 BFGS: 122 12:50:30 -123.200165 0.000000 BFGS: 123 12:50:30 -123.200165 0.000000 BFGS: 124 12:50:30 -123.200165 0.000000 BFGS: 125 12:50:31 -123.200165 0.000000 BFGS: 126 12:50:31 -123.200165 0.000000 BFGS: 127 12:50:31 -123.200165 0.000000 BFGS: 128 12:50:31 -123.200165 0.000000 BFGS: 129 12:50:31 -123.200165 0.000000 BFGS: 130 12:50:31 -123.200165 0.000000 BFGS: 131 12:50:31 -123.200165 0.000000 BFGS: 132 12:50:31 -123.200165 0.000000 BFGS: 133 12:50:32 -123.200165 0.000000 BFGS: 134 12:50:32 -123.200165 0.000000 BFGS: 135 12:50:32 -123.200165 0.000000 BFGS: 136 12:50:32 -123.200165 0.000000 BFGS: 137 12:50:32 -123.200165 0.000000 BFGS: 138 12:50:32 -123.200165 0.000000 BFGS: 139 12:50:32 -123.200165 0.000000 BFGS: 140 12:50:32 -123.200165 0.000000 BFGS: 141 12:50:33 -123.200165 0.000000 BFGS: 142 12:50:33 -123.200165 0.000000 BFGS: 143 12:50:33 -123.200165 0.000000 BFGS: 144 12:50:33 -123.200165 0.000000 BFGS: 145 12:50:33 -123.200165 0.000000 BFGS: 146 12:50:33 -123.200165 0.000000 BFGS: 147 12:50:33 -123.200165 0.000000 BFGS: 148 12:50:33 -123.200165 0.000000 BFGS: 149 12:50:33 -123.200165 0.000000 BFGS: 150 12:50:33 -123.200165 0.000000 BFGS: 151 12:50:33 -123.200165 0.000000 BFGS: 152 12:50:33 -123.200165 0.000000 BFGS: 153 12:50:33 -123.200165 0.000000 BFGS: 154 12:50:33 -123.200165 0.000000 BFGS: 155 12:50:34 -123.200165 0.000000 BFGS: 156 12:50:34 -123.200165 0.000000 BFGS: 157 12:50:34 -123.200165 0.000000 BFGS: 158 12:50:34 -123.200165 0.000000 BFGS: 159 12:50:34 -123.200165 0.000000 BFGS: 160 12:50:34 -123.200165 0.000000 BFGS: 161 12:50:34 -123.200165 0.000000 BFGS: 162 12:50:34 -123.200165 0.000000 BFGS: 163 12:50:34 -123.200165 0.000000 BFGS: 164 12:50:34 -123.200165 0.000000 BFGS: 165 12:50:34 -123.200165 0.000000 BFGS: 166 12:50:34 -123.200165 0.000000 BFGS: 167 12:50:34 -123.200165 0.000000 BFGS: 168 12:50:34 -123.200165 0.000000 BFGS: 169 12:50:34 -123.200165 0.000000 BFGS: 170 12:50:34 -123.200165 0.000000 BFGS: 171 12:50:34 -123.200165 0.000000 BFGS: 172 12:50:34 -123.200165 0.000000 BFGS: 173 12:50:34 -123.200165 0.000000 BFGS: 174 12:50:34 -123.200165 0.000000 BFGS: 175 12:50:34 -123.200165 0.000000 BFGS: 176 12:50:34 -123.200165 0.000000 BFGS: 177 12:50:34 -123.200165 0.000000 BFGS: 178 12:50:34 -123.200165 0.000000 BFGS: 179 12:50:34 -123.200165 0.000000 BFGS: 180 12:50:34 -123.200165 0.000000 BFGS: 181 12:50:34 -123.200165 0.000000 BFGS: 182 12:50:34 -123.200165 0.000000 BFGS: 183 12:50:34 -123.200165 0.000000 BFGS: 184 12:50:34 -123.200165 0.000000 BFGS: 185 12:50:34 -123.200165 0.000000 BFGS: 186 12:50:34 -123.200165 0.000000 BFGS: 187 12:50:35 -123.200165 0.000000 BFGS: 188 12:50:35 -123.200165 0.000000 BFGS: 189 12:50:35 -123.200165 0.000000 BFGS: 190 12:50:35 -123.200165 0.000000 BFGS: 191 12:50:35 -123.200165 0.000000 BFGS: 192 12:50:35 -123.200165 0.000000 BFGS: 193 12:50:35 -123.200165 0.000000 BFGS: 194 12:50:35 -123.200165 0.000000 BFGS: 195 12:50:35 -123.200165 0.000000 BFGS: 196 12:50:35 -123.200165 0.000000 BFGS: 197 12:50:35 -123.200165 0.000000 BFGS: 198 12:50:36 -123.200165 0.000000 BFGS: 199 12:50:36 -123.200165 0.000000 BFGS: 200 12:50:36 -123.200165 0.000000 BFGS: 201 12:50:36 -123.200165 0.000000 BFGS: 202 12:50:36 -123.200165 0.000000 BFGS: 203 12:50:36 -123.200165 0.000000 BFGS: 204 12:50:36 -123.200165 0.000000 BFGS: 205 12:50:36 -123.200165 0.000000 BFGS: 206 12:50:36 -123.200165 0.000000 BFGS: 207 12:50:36 -123.200165 0.000000 BFGS: 208 12:50:36 -123.200165 0.000000 BFGS: 209 12:50:36 -123.200165 0.000000 BFGS: 210 12:50:36 -123.200165 0.000000 BFGS: 211 12:50:37 -123.200165 0.000000 BFGS: 212 12:50:37 -123.200165 0.000000 BFGS: 213 12:50:37 -123.200165 0.000000 BFGS: 214 12:50:37 -123.200165 0.000000 BFGS: 215 12:50:37 -123.200165 0.000000 BFGS: 216 12:50:37 -123.200165 0.000000 BFGS: 217 12:50:38 -123.200165 0.000000 BFGS: 218 12:50:38 -123.200165 0.000000 BFGS: 219 12:50:38 -123.200165 0.000000 BFGS: 220 12:50:38 -123.200165 0.000000 BFGS: 221 12:50:38 -123.200165 0.000000 BFGS: 222 12:50:38 -123.200165 0.000000 BFGS: 223 12:50:38 -123.200165 0.000000 BFGS: 224 12:50:38 -123.200165 0.000000 BFGS: 225 12:50:38 -123.200165 0.000000 BFGS: 226 12:50:38 -123.200165 0.000000 BFGS: 227 12:50:38 -123.200165 0.000000 BFGS: 228 12:50:38 -123.200165 0.000000 BFGS: 229 12:50:38 -123.200165 0.000000 BFGS: 230 12:50:38 -123.200165 0.000000 BFGS: 231 12:50:38 -123.200165 0.000000 BFGS: 232 12:50:38 -123.200165 0.000000 BFGS: 233 12:50:38 -123.200165 0.000000 BFGS: 234 12:50:38 -123.200165 0.000000 BFGS: 235 12:50:38 -123.200165 0.000000 BFGS: 236 12:50:39 -123.200165 0.000000 BFGS: 237 12:50:39 -123.200165 0.000000 BFGS: 238 12:50:39 -123.200165 0.000000 BFGS: 239 12:50:39 -123.200165 0.000000 BFGS: 240 12:50:39 -123.200165 0.000000 BFGS: 241 12:50:39 -123.200165 0.000000 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-123.200165 0.000000 BFGS: 1163 12:51:13 -123.200165 0.000000 BFGS: 1164 12:51:13 -123.200165 0.000000 BFGS: 1165 12:51:13 -123.200165 0.000000 BFGS: 1166 12:51:13 -123.200165 0.000000 BFGS: 1167 12:51:13 -123.200165 0.000000 BFGS: 1168 12:51:14 -123.200165 0.000000 BFGS: 1169 12:51:14 -123.200165 0.000000 BFGS: 1170 12:51:14 -123.200165 0.000000 BFGS: 1171 12:51:14 -123.200165 0.000000 BFGS: 1172 12:51:14 -123.200165 0.000000 BFGS: 1173 12:51:14 -123.200165 0.000000 BFGS: 1174 12:51:14 -123.200165 0.000000 BFGS: 1175 12:51:14 -123.200165 0.000000 BFGS: 1176 12:51:14 -123.200165 0.000000 BFGS: 1177 12:51:14 -123.200165 0.000000 BFGS: 1178 12:51:14 -123.200165 0.000000 BFGS: 1179 12:51:14 -123.200165 0.000000 BFGS: 1180 12:51:14 -123.200165 0.000000 BFGS: 1181 12:51:14 -123.200165 0.000000 BFGS: 1182 12:51:14 -123.200165 0.000000 BFGS: 1183 12:51:14 -123.200165 0.000000 BFGS: 1184 12:51:14 -123.200165 0.000000 BFGS: 1185 12:51:14 -123.200165 0.000000 BFGS: 1186 12:51:14 -123.200165 0.000000 BFGS: 1187 12:51:14 -123.200165 0.000000 BFGS: 1188 12:51:15 -123.200165 0.000000 BFGS: 1189 12:51:15 -123.200165 0.000000 BFGS: 1190 12:51:15 -123.200165 0.000000 BFGS: 1191 12:51:15 -123.200165 0.000000 BFGS: 1192 12:51:15 -123.200165 0.000000 BFGS: 1193 12:51:15 -123.200165 0.000000 BFGS: 1194 12:51:15 -123.200165 0.000000 BFGS: 1195 12:51:15 -123.200165 0.000000 BFGS: 1196 12:51:15 -123.200165 0.000000 BFGS: 1197 12:51:15 -123.200165 0.000000 BFGS: 1198 12:51:15 -123.200165 0.000000 BFGS: 1199 12:51:15 -123.200165 0.000000 BFGS: 1200 12:51:15 -123.200165 0.000000 BFGS: 1201 12:51:15 -123.200165 0.000000 BFGS: 1202 12:51:15 -123.200165 0.000000 BFGS: 1203 12:51:16 -123.200165 0.000000 BFGS: 1204 12:51:16 -123.200165 0.000000 BFGS: 1205 12:51:16 -123.200165 0.000000 BFGS: 1206 12:51:16 -123.200165 0.000000 BFGS: 1207 12:51:16 -123.200165 0.000000 BFGS: 1208 12:51:16 -123.200165 0.000000 BFGS: 1209 12:51:16 -123.200165 0.000000 BFGS: 1210 12:51:16 -123.200165 0.000000 BFGS: 1211 12:51:16 -123.200165 0.000000 BFGS: 1212 12:51:16 -123.200165 0.000000 BFGS: 1213 12:51:16 -123.200165 0.000000 BFGS: 1214 12:51:16 -123.200165 0.000000 BFGS: 1215 12:51:16 -123.200165 0.000000 BFGS: 1216 12:51:17 -123.200165 0.000000 BFGS: 1217 12:51:17 -123.200165 0.000000 BFGS: 1218 12:51:17 -123.200165 0.000000 BFGS: 1219 12:51:17 -123.200165 0.000000 BFGS: 1220 12:51:17 -123.200165 0.000000 BFGS: 1221 12:51:17 -123.200165 0.000000 BFGS: 1222 12:51:17 -123.200165 0.000000 BFGS: 1223 12:51:17 -123.200165 0.000000 BFGS: 1224 12:51:17 -123.200165 0.000000 BFGS: 1225 12:51:17 -123.200165 0.000000 BFGS: 1226 12:51:17 -123.200165 0.000000 BFGS: 1227 12:51:17 -123.200165 0.000000 BFGS: 1228 12:51:17 -123.200165 0.000000 BFGS: 1229 12:51:17 -123.200165 0.000000 BFGS: 1230 12:51:17 -123.200165 0.000000 BFGS: 1231 12:51:17 -123.200165 0.000000 BFGS: 1232 12:51:17 -123.200165 0.000000 BFGS: 1233 12:51:17 -123.200165 0.000000 BFGS: 1234 12:51:17 -123.200165 0.000000 BFGS: 1235 12:51:17 -123.200165 0.000000 BFGS: 1236 12:51:17 -123.200165 0.000000 BFGS: 1237 12:51:17 -123.200165 0.000000 BFGS: 1238 12:51:17 -123.200165 0.000000 BFGS: 1239 12:51:17 -123.200165 0.000000 BFGS: 1240 12:51:17 -123.200165 0.000000 BFGS: 1241 12:51:17 -123.200165 0.000000 BFGS: 1242 12:51:17 -123.200165 0.000000 BFGS: 1243 12:51:17 -123.200165 0.000000 BFGS: 1244 12:51:17 -123.200165 0.000000 BFGS: 1245 12:51:17 -123.200165 0.000000 BFGS: 1246 12:51:17 -123.200165 0.000000 BFGS: 1247 12:51:17 -123.200165 0.000000 BFGS: 1248 12:51:17 -123.200165 0.000000 BFGS: 1249 12:51:17 -123.200165 0.000000 BFGS: 1250 12:51:17 -123.200165 0.000000 BFGS: 1251 12:51:17 -123.200165 0.000000 BFGS: 1252 12:51:17 -123.200165 0.000000 BFGS: 1253 12:51:17 -123.200165 0.000000 BFGS: 1254 12:51:17 -123.200165 0.000000 BFGS: 1255 12:51:17 -123.200165 0.000000 BFGS: 1256 12:51:17 -123.200165 0.000000 BFGS: 1257 12:51:17 -123.200165 0.000000 BFGS: 1258 12:51:17 -123.200165 0.000000 BFGS: 1259 12:51:17 -123.200165 0.000000 BFGS: 1260 12:51:17 -123.200165 0.000000 BFGS: 1261 12:51:17 -123.200165 0.000000 BFGS: 1262 12:51:17 -123.200165 0.000000 BFGS: 1263 12:51:17 -123.200165 0.000000 BFGS: 1264 12:51:17 -123.200165 0.000000 BFGS: 1265 12:51:17 -123.200165 0.000000 BFGS: 1266 12:51:17 -123.200165 0.000000 BFGS: 1267 12:51:17 -123.200165 0.000000 BFGS: 1268 12:51:17 -123.200165 0.000000 BFGS: 1269 12:51:17 -123.200165 0.000000 BFGS: 1270 12:51:17 -123.200165 0.000000 BFGS: 1271 12:51:17 -123.200165 0.000000 BFGS: 1272 12:51:17 -123.200165 0.000000 BFGS: 1273 12:51:17 -123.200165 0.000000 BFGS: 1274 12:51:17 -123.200165 0.000000 BFGS: 1275 12:51:17 -123.200165 0.000000 BFGS: 1276 12:51:17 -123.200165 0.000000 BFGS: 1277 12:51:17 -123.200165 0.000000 BFGS: 1278 12:51:18 -123.200165 0.000000 BFGS: 1279 12:51:18 -123.200165 0.000000 BFGS: 1280 12:51:18 -123.200165 0.000000 BFGS: 1281 12:51:18 -123.200165 0.000000 BFGS: 1282 12:51:18 -123.200165 0.000000 BFGS: 1283 12:51:18 -123.200165 0.000000 BFGS: 1284 12:51:18 -123.200165 0.000000 BFGS: 1285 12:51:18 -123.200165 0.000000 BFGS: 1286 12:51:18 -123.200165 0.000000 BFGS: 1287 12:51:18 -123.200165 0.000000 BFGS: 1288 12:51:18 -123.200165 0.000000 BFGS: 1289 12:51:18 -123.200165 0.000000 BFGS: 1290 12:51:18 -123.200165 0.000000 BFGS: 1291 12:51:18 -123.200165 0.000000 BFGS: 1292 12:51:18 -123.200165 0.000000 BFGS: 1293 12:51:18 -123.200165 0.000000 BFGS: 1294 12:51:18 -123.200165 0.000000 BFGS: 1295 12:51:18 -123.200165 0.000000 BFGS: 1296 12:51:18 -123.200165 0.000000 BFGS: 1297 12:51:18 -123.200165 0.000000 BFGS: 1298 12:51:18 -123.200165 0.000000 BFGS: 1299 12:51:18 -123.200165 0.000000 BFGS: 1300 12:51:18 -123.200165 0.000000 BFGS: 1301 12:51:18 -123.200165 0.000000 BFGS: 1302 12:51:18 -123.200165 0.000000 BFGS: 1303 12:51:18 -123.200165 0.000000 BFGS: 1304 12:51:18 -123.200165 0.000000 BFGS: 1305 12:51:18 -123.200165 0.000000 Minimization converged after 1305 steps. Maximum force component: 9.935390808679666e-09 eV/Angstrom Maximum stress component: 1.201187433122242e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.10503663e-37 2.01686718e-36 8.74999988e-02] [0.00000000e+00 7.27208449e-36 2.37499999e-01] [0.00000000e+00 1.22716426e-35 3.37499999e-01] [0.00000000e+00 4.31780017e-36 4.37500000e-01] [0.00000000e+00 4.77230545e-36 5.37500001e-01] [3.86110896e-36 1.81802112e-36 9.87499999e-01] [0.00000000e+00 0.00000000e+00 7.37500001e-01] [9.76967761e-37 1.36351584e-36 8.87500000e-01] [6.66666667e-01 3.33333333e-01 3.87500000e-01] [6.66666667e-01 3.33333333e-01 3.74999989e-02] [6.66666667e-01 3.33333333e-01 1.87499999e-01] [6.66666667e-01 3.33333333e-01 8.37500000e-01] [6.66666667e-01 3.33333333e-01 5.87500001e-01] [6.66666667e-01 3.33333333e-01 6.87500001e-01] [3.33333333e-01 6.66666667e-01 2.87499999e-01] [3.33333333e-01 6.66666667e-01 7.87500000e-01] [3.33333333e-01 6.66666667e-01 1.37499999e-01] [3.33333333e-01 6.66666667e-01 9.37500000e-01] [3.33333333e-01 6.66666667e-01 6.37500001e-01] [3.33333333e-01 6.66666667e-01 4.87500000e-01] [1.23303488e-35 1.95437271e-35 9.49999999e-01] [0.00000000e+00 6.81757921e-37 8.50000000e-01] [0.00000000e+00 8.18109505e-36 7.00000001e-01] [1.17459012e-35 1.52259269e-35 5.00000001e-01] [2.59763584e-36 3.52241593e-36 4.00000000e-01] [0.00000000e+00 1.47714216e-36 2.99999999e-01] [2.14615583e-37 2.10208692e-36 1.99999999e-01] [9.89773141e-37 0.00000000e+00 4.99999988e-02] [6.66666667e-01 3.33333333e-01 1.49999999e-01] [6.66666667e-01 3.33333333e-01 9.99999999e-01] [6.66666667e-01 3.33333333e-01 8.00000000e-01] [6.66666667e-01 3.33333333e-01 3.50000000e-01] [6.66666667e-01 3.33333333e-01 6.50000001e-01] [6.66666667e-01 3.33333333e-01 5.50000001e-01] [3.33333333e-01 6.66666667e-01 6.00000001e-01] [3.33333333e-01 6.66666667e-01 4.50000000e-01] [3.33333333e-01 6.66666667e-01 7.50000001e-01] [3.33333333e-01 6.66666667e-01 2.49999999e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 9.99999987e-02]] cellpar = Cell([[3.8226184425513745, 6.307457985774065e-19, 1.6703449592205818e-22], [-1.9113092212756873, 3.310484680224624, 3.3406899184411635e-22], [2.7277980336663354e-21, 7.874474645161508e-21, 62.42309776821828]]) forces = [[-2.77656804e-29 2.89505503e-29 8.67578757e-09] [ 3.25099238e-29 -2.68618189e-29 7.88215306e-09] [ 1.62601805e-29 -1.34158447e-29 4.06049894e-09] [-2.82074937e-29 2.76751452e-29 -1.43469513e-09] [-3.23144316e-31 -9.32837288e-31 -7.39485437e-09] [ 1.97466509e-31 5.70036711e-31 4.51883572e-09] [-8.41087815e-30 -1.06667435e-30 -8.45581708e-09] [ 3.20873815e-29 -2.80815936e-29 -1.78733214e-09] [ 2.46432739e-32 7.11390042e-32 5.63938194e-10] [ 3.49329575e-31 1.00842762e-30 7.99407946e-09] [ 4.21874973e-31 1.21784815e-30 9.65421279e-09] [-1.37753378e-31 -3.97659750e-31 -3.15235677e-09] [-3.53945447e-31 -1.02175250e-30 -8.09970936e-09] [-3.51988677e-31 -1.01610379e-30 -8.05493052e-09] [ 2.84032808e-29 -2.71099564e-29 5.91509981e-09] [-2.25806201e-31 -6.51846354e-31 -5.16736297e-09] [ 3.93643237e-31 1.13635015e-30 9.00815603e-09] [ 1.44174409e-31 4.16195670e-31 3.29929604e-09] [-4.25989841e-31 -1.22972675e-30 -9.74837769e-09] [ 3.19399624e-29 -2.85071557e-29 -5.16087861e-09] [-3.84349179e-30 5.11514647e-31 4.05491544e-09] [-1.61412601e-29 1.37591384e-29 -1.33911659e-09] [-3.68495371e-31 -1.06375451e-30 -8.43267071e-09] [-2.75415293e-31 -7.95055467e-31 -6.30262047e-09] [-2.34520058e-32 -6.77001092e-32 -5.36677140e-10] [ 2.83526036e-29 -2.72562491e-29 4.75539796e-09] [ 3.46373991e-31 9.99895584e-31 7.92644368e-09] [ 3.86037785e-31 1.11439510e-30 8.83411239e-09] [ 4.34162041e-31 1.25331786e-30 9.93539081e-09] [ 2.15518235e-31 6.22147556e-31 4.93193254e-09] [-1.79610168e-31 -5.18489894e-31 -4.11021012e-09] [ 2.63548341e-32 7.60798527e-32 6.03105642e-10] [-4.16636622e-31 -1.20272633e-30 -9.53433804e-09] [-3.63669922e-31 -1.04982464e-30 -8.32224484e-09] [-4.04936965e-31 -1.16895233e-30 -9.26660237e-09] [-8.24357046e-30 -5.83698642e-31 -4.62713756e-09] [-3.21571274e-31 -9.28296309e-31 -7.35885679e-09] [ 2.84556245e-29 -2.69588531e-29 7.11293648e-09] [ 8.07587294e-30 9.95976086e-32 7.89537276e-10] [-2.78052201e-29 2.88364091e-29 7.77095960e-09]] stress = [ 1.20118743e-11 1.20118743e-11 -6.06760281e-12 7.20262818e-29 2.49506359e-29 -9.84884650e-28] energy per atom = -3.0800041305458934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0