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 12:46:27 -123.129695 0.204740 BFGS: 1 12:46:28 -123.131484 0.200617 BFGS: 2 12:46:28 -123.154289 0.173514 BFGS: 3 12:46:28 -123.169029 0.200480 BFGS: 4 12:46:28 -123.180522 0.217836 BFGS: 5 12:46:28 -123.189946 0.180281 BFGS: 6 12:46:28 -123.196133 0.109818 BFGS: 7 12:46:28 -123.197992 0.073978 BFGS: 8 12:46:28 -123.199142 0.046812 BFGS: 9 12:46:28 -123.199581 0.041759 BFGS: 10 12:46:28 -123.199883 0.027752 BFGS: 11 12:46:29 -123.200008 0.015018 BFGS: 12 12:46:29 -123.200044 0.007602 BFGS: 13 12:46:29 -123.200054 0.004968 BFGS: 14 12:46:29 -123.200059 0.004844 BFGS: 15 12:46:29 -123.200062 0.004991 BFGS: 16 12:46:29 -123.200065 0.004800 BFGS: 17 12:46:29 -123.200068 0.004405 BFGS: 18 12:46:29 -123.200070 0.004065 BFGS: 19 12:46:29 -123.200072 0.003935 BFGS: 20 12:46:29 -123.200074 0.003937 BFGS: 21 12:46:29 -123.200078 0.005010 BFGS: 22 12:46:30 -123.200084 0.006796 BFGS: 23 12:46:30 -123.200093 0.007350 BFGS: 24 12:46:30 -123.200104 0.007851 BFGS: 25 12:46:30 -123.200113 0.006006 BFGS: 26 12:46:30 -123.200121 0.007682 BFGS: 27 12:46:30 -123.200128 0.007572 BFGS: 28 12:46:30 -123.200137 0.008671 BFGS: 29 12:46:30 -123.200147 0.009711 BFGS: 30 12:46:30 -123.200155 0.007063 BFGS: 31 12:46:31 -123.200159 0.002862 BFGS: 32 12:46:31 -123.200161 0.002185 BFGS: 33 12:46:31 -123.200162 0.002267 BFGS: 34 12:46:31 -123.200163 0.002158 BFGS: 35 12:46:31 -123.200164 0.001775 BFGS: 36 12:46:31 -123.200165 0.001195 BFGS: 37 12:46:31 -123.200165 0.000662 BFGS: 38 12:46:31 -123.200165 0.000591 BFGS: 39 12:46:31 -123.200165 0.000451 BFGS: 40 12:46:32 -123.200165 0.000394 BFGS: 41 12:46:32 -123.200165 0.000423 BFGS: 42 12:46:32 -123.200165 0.000319 BFGS: 43 12:46:32 -123.200165 0.000255 BFGS: 44 12:46:32 -123.200165 0.000207 BFGS: 45 12:46:32 -123.200165 0.000191 BFGS: 46 12:46:32 -123.200165 0.000265 BFGS: 47 12:46:32 -123.200165 0.000278 BFGS: 48 12:46:32 -123.200165 0.000210 BFGS: 49 12:46:33 -123.200165 0.000141 BFGS: 50 12:46:33 -123.200165 0.000083 BFGS: 51 12:46:33 -123.200165 0.000083 BFGS: 52 12:46:33 -123.200165 0.000088 BFGS: 53 12:46:33 -123.200165 0.000103 BFGS: 54 12:46:33 -123.200165 0.000139 BFGS: 55 12:46:33 -123.200165 0.000152 BFGS: 56 12:46:33 -123.200165 0.000107 BFGS: 57 12:46:33 -123.200165 0.000047 BFGS: 58 12:46:34 -123.200165 0.000034 BFGS: 59 12:46:34 -123.200165 0.000036 BFGS: 60 12:46:34 -123.200165 0.000056 BFGS: 61 12:46:34 -123.200165 0.000066 BFGS: 62 12:46:34 -123.200165 0.000053 BFGS: 63 12:46:34 -123.200165 0.000041 BFGS: 64 12:46:34 -123.200165 0.000029 BFGS: 65 12:46:34 -123.200165 0.000025 BFGS: 66 12:46:34 -123.200165 0.000027 BFGS: 67 12:46:35 -123.200165 0.000017 BFGS: 68 12:46:35 -123.200165 0.000006 BFGS: 69 12:46:35 -123.200165 0.000002 BFGS: 70 12:46:35 -123.200165 0.000001 BFGS: 71 12:46:35 -123.200165 0.000001 BFGS: 72 12:46:35 -123.200165 0.000001 BFGS: 73 12:46:35 -123.200165 0.000001 BFGS: 74 12:46:35 -123.200165 0.000000 BFGS: 75 12:46:35 -123.200165 0.000000 BFGS: 76 12:46:35 -123.200165 0.000000 BFGS: 77 12:46:36 -123.200165 0.000000 BFGS: 78 12:46:36 -123.200165 0.000000 BFGS: 79 12:46:36 -123.200165 0.000000 BFGS: 80 12:46:36 -123.200165 0.000000 BFGS: 81 12:46:36 -123.200165 0.000000 BFGS: 82 12:46:36 -123.200165 0.000000 BFGS: 83 12:46:36 -123.200165 0.000000 BFGS: 84 12:46:36 -123.200165 0.000000 BFGS: 85 12:46:36 -123.200165 0.000000 BFGS: 86 12:46:37 -123.200165 0.000000 BFGS: 87 12:46:37 -123.200165 0.000000 BFGS: 88 12:46:37 -123.200165 0.000000 BFGS: 89 12:46:37 -123.200165 0.000000 BFGS: 90 12:46:37 -123.200165 0.000000 BFGS: 91 12:46:37 -123.200165 0.000000 BFGS: 92 12:46:37 -123.200165 0.000000 BFGS: 93 12:46:37 -123.200165 0.000000 BFGS: 94 12:46:37 -123.200165 0.000000 BFGS: 95 12:46:37 -123.200165 0.000000 BFGS: 96 12:46:38 -123.200165 0.000000 BFGS: 97 12:46:38 -123.200165 0.000000 BFGS: 98 12:46:38 -123.200165 0.000000 BFGS: 99 12:46:38 -123.200165 0.000000 BFGS: 100 12:46:38 -123.200165 0.000000 BFGS: 101 12:46:38 -123.200165 0.000000 BFGS: 102 12:46:38 -123.200165 0.000000 BFGS: 103 12:46:38 -123.200165 0.000000 BFGS: 104 12:46:38 -123.200165 0.000000 BFGS: 105 12:46:39 -123.200165 0.000000 BFGS: 106 12:46:39 -123.200165 0.000000 BFGS: 107 12:46:39 -123.200165 0.000000 BFGS: 108 12:46:39 -123.200165 0.000000 BFGS: 109 12:46:39 -123.200165 0.000000 BFGS: 110 12:46:39 -123.200165 0.000000 BFGS: 111 12:46:39 -123.200165 0.000000 BFGS: 112 12:46:39 -123.200165 0.000000 BFGS: 113 12:46:39 -123.200165 0.000000 BFGS: 114 12:46:39 -123.200165 0.000000 BFGS: 115 12:46:40 -123.200165 0.000000 BFGS: 116 12:46:40 -123.200165 0.000000 BFGS: 117 12:46:40 -123.200165 0.000000 BFGS: 118 12:46:40 -123.200165 0.000000 BFGS: 119 12:46:40 -123.200165 0.000000 BFGS: 120 12:46:40 -123.200165 0.000000 BFGS: 121 12:46:40 -123.200165 0.000000 BFGS: 122 12:46:40 -123.200165 0.000000 BFGS: 123 12:46:40 -123.200165 0.000000 BFGS: 124 12:46:40 -123.200165 0.000000 BFGS: 125 12:46:41 -123.200165 0.000000 BFGS: 126 12:46:41 -123.200165 0.000000 BFGS: 127 12:46:41 -123.200165 0.000000 BFGS: 128 12:46:41 -123.200165 0.000000 BFGS: 129 12:46:41 -123.200165 0.000000 BFGS: 130 12:46:41 -123.200165 0.000000 BFGS: 131 12:46:41 -123.200165 0.000000 BFGS: 132 12:46:41 -123.200165 0.000000 BFGS: 133 12:46:41 -123.200165 0.000000 BFGS: 134 12:46:42 -123.200165 0.000000 BFGS: 135 12:46:42 -123.200165 0.000000 BFGS: 136 12:46:42 -123.200165 0.000000 BFGS: 137 12:46:42 -123.200165 0.000000 BFGS: 138 12:46:42 -123.200165 0.000000 BFGS: 139 12:46:42 -123.200165 0.000000 BFGS: 140 12:46:42 -123.200165 0.000000 BFGS: 141 12:46:42 -123.200165 0.000000 BFGS: 142 12:46:42 -123.200165 0.000000 BFGS: 143 12:46:43 -123.200165 0.000000 BFGS: 144 12:46:43 -123.200165 0.000000 BFGS: 145 12:46:43 -123.200165 0.000000 BFGS: 146 12:46:43 -123.200165 0.000000 BFGS: 147 12:46:43 -123.200165 0.000000 BFGS: 148 12:46:43 -123.200165 0.000000 BFGS: 149 12:46:43 -123.200165 0.000000 BFGS: 150 12:46:43 -123.200165 0.000000 BFGS: 151 12:46:43 -123.200165 0.000000 BFGS: 152 12:46:43 -123.200165 0.000000 BFGS: 153 12:46:44 -123.200165 0.000000 BFGS: 154 12:46:44 -123.200165 0.000000 BFGS: 155 12:46:44 -123.200165 0.000000 BFGS: 156 12:46:44 -123.200165 0.000000 BFGS: 157 12:46:44 -123.200165 0.000000 BFGS: 158 12:46:44 -123.200165 0.000000 BFGS: 159 12:46:44 -123.200165 0.000000 BFGS: 160 12:46:44 -123.200165 0.000000 BFGS: 161 12:46:44 -123.200165 0.000000 BFGS: 162 12:46:45 -123.200165 0.000000 BFGS: 163 12:46:45 -123.200165 0.000000 BFGS: 164 12:46:45 -123.200165 0.000000 BFGS: 165 12:46:45 -123.200165 0.000000 BFGS: 166 12:46:45 -123.200165 0.000000 BFGS: 167 12:46:45 -123.200165 0.000000 BFGS: 168 12:46:45 -123.200165 0.000000 BFGS: 169 12:46:45 -123.200165 0.000000 BFGS: 170 12:46:46 -123.200165 0.000000 BFGS: 171 12:46:46 -123.200165 0.000000 BFGS: 172 12:46:46 -123.200165 0.000000 BFGS: 173 12:46:46 -123.200165 0.000000 BFGS: 174 12:46:46 -123.200165 0.000000 BFGS: 175 12:46:46 -123.200165 0.000000 BFGS: 176 12:46:46 -123.200165 0.000000 BFGS: 177 12:46:46 -123.200165 0.000000 BFGS: 178 12:46:46 -123.200165 0.000000 BFGS: 179 12:46:47 -123.200165 0.000000 BFGS: 180 12:46:47 -123.200165 0.000000 BFGS: 181 12:46:47 -123.200165 0.000000 BFGS: 182 12:46:47 -123.200165 0.000000 BFGS: 183 12:46:47 -123.200165 0.000000 BFGS: 184 12:46:47 -123.200165 0.000000 BFGS: 185 12:46:47 -123.200165 0.000000 BFGS: 186 12:46:47 -123.200165 0.000000 BFGS: 187 12:46:48 -123.200165 0.000000 BFGS: 188 12:46:48 -123.200165 0.000000 BFGS: 189 12:46:48 -123.200165 0.000000 BFGS: 190 12:46:48 -123.200165 0.000000 BFGS: 191 12:46:48 -123.200165 0.000000 BFGS: 192 12:46:48 -123.200165 0.000000 BFGS: 193 12:46:48 -123.200165 0.000000 BFGS: 194 12:46:48 -123.200165 0.000000 BFGS: 195 12:46:49 -123.200165 0.000000 BFGS: 196 12:46:49 -123.200165 0.000000 BFGS: 197 12:46:49 -123.200165 0.000000 BFGS: 198 12:46:49 -123.200165 0.000000 BFGS: 199 12:46:49 -123.200165 0.000000 BFGS: 200 12:46:49 -123.200165 0.000000 BFGS: 201 12:46:50 -123.200165 0.000000 BFGS: 202 12:46:50 -123.200165 0.000000 BFGS: 203 12:46:50 -123.200165 0.000000 BFGS: 204 12:46:50 -123.200165 0.000000 BFGS: 205 12:46:50 -123.200165 0.000000 BFGS: 206 12:46:50 -123.200165 0.000000 BFGS: 207 12:46:51 -123.200165 0.000000 BFGS: 208 12:46:51 -123.200165 0.000000 BFGS: 209 12:46:51 -123.200165 0.000000 BFGS: 210 12:46:51 -123.200165 0.000000 BFGS: 211 12:46:51 -123.200165 0.000000 BFGS: 212 12:46:51 -123.200165 0.000000 BFGS: 213 12:46:51 -123.200165 0.000000 BFGS: 214 12:46:52 -123.200165 0.000000 BFGS: 215 12:46:52 -123.200165 0.000000 BFGS: 216 12:46:52 -123.200165 0.000000 BFGS: 217 12:46:52 -123.200165 0.000000 BFGS: 218 12:46:52 -123.200165 0.000000 BFGS: 219 12:46:52 -123.200165 0.000000 BFGS: 220 12:46:52 -123.200165 0.000000 BFGS: 221 12:46:53 -123.200165 0.000000 BFGS: 222 12:46:53 -123.200165 0.000000 BFGS: 223 12:46:53 -123.200165 0.000000 BFGS: 224 12:46:53 -123.200165 0.000000 BFGS: 225 12:46:53 -123.200165 0.000000 BFGS: 226 12:46:53 -123.200165 0.000000 BFGS: 227 12:46:54 -123.200165 0.000000 BFGS: 228 12:46:54 -123.200165 0.000000 BFGS: 229 12:46:54 -123.200165 0.000000 BFGS: 230 12:46:54 -123.200165 0.000000 BFGS: 231 12:46:54 -123.200165 0.000000 BFGS: 232 12:46:54 -123.200165 0.000000 BFGS: 233 12:46:55 -123.200165 0.000000 BFGS: 234 12:46:55 -123.200165 0.000000 BFGS: 235 12:46:55 -123.200165 0.000000 BFGS: 236 12:46:55 -123.200165 0.000000 BFGS: 237 12:46:55 -123.200165 0.000000 BFGS: 238 12:46:55 -123.200165 0.000000 BFGS: 239 12:46:55 -123.200165 0.000000 BFGS: 240 12:46:55 -123.200165 0.000000 BFGS: 241 12:46:56 -123.200165 0.000000 BFGS: 242 12:46:56 -123.200165 0.000000 BFGS: 243 12:46:56 -123.200165 0.000000 BFGS: 244 12:46:56 -123.200165 0.000000 BFGS: 245 12:46:56 -123.200165 0.000000 BFGS: 246 12:46:56 -123.200165 0.000000 BFGS: 247 12:46:57 -123.200165 0.000000 BFGS: 248 12:46:57 -123.200165 0.000000 BFGS: 249 12:46:57 -123.200165 0.000000 BFGS: 250 12:46:57 -123.200165 0.000000 BFGS: 251 12:46:57 -123.200165 0.000000 BFGS: 252 12:46:57 -123.200165 0.000000 BFGS: 253 12:46:57 -123.200165 0.000000 BFGS: 254 12:46:58 -123.200165 0.000000 BFGS: 255 12:46:58 -123.200165 0.000000 BFGS: 256 12:46:58 -123.200165 0.000000 BFGS: 257 12:46:58 -123.200165 0.000000 BFGS: 258 12:46:58 -123.200165 0.000000 BFGS: 259 12:46:58 -123.200165 0.000000 BFGS: 260 12:46:58 -123.200165 0.000000 BFGS: 261 12:46:59 -123.200165 0.000000 BFGS: 262 12:46:59 -123.200165 0.000000 BFGS: 263 12:46:59 -123.200165 0.000000 BFGS: 264 12:46:59 -123.200165 0.000000 BFGS: 265 12:46:59 -123.200165 0.000000 BFGS: 266 12:46:59 -123.200165 0.000000 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-123.200165 0.000000 BFGS: 1163 12:48:51 -123.200165 0.000000 BFGS: 1164 12:48:51 -123.200165 0.000000 BFGS: 1165 12:48:51 -123.200165 0.000000 BFGS: 1166 12:48:51 -123.200165 0.000000 BFGS: 1167 12:48:51 -123.200165 0.000000 BFGS: 1168 12:48:51 -123.200165 0.000000 BFGS: 1169 12:48:51 -123.200165 0.000000 BFGS: 1170 12:48:51 -123.200165 0.000000 BFGS: 1171 12:48:52 -123.200165 0.000000 BFGS: 1172 12:48:52 -123.200165 0.000000 BFGS: 1173 12:48:52 -123.200165 0.000000 BFGS: 1174 12:48:52 -123.200165 0.000000 BFGS: 1175 12:48:52 -123.200165 0.000000 BFGS: 1176 12:48:52 -123.200165 0.000000 BFGS: 1177 12:48:52 -123.200165 0.000000 BFGS: 1178 12:48:52 -123.200165 0.000000 BFGS: 1179 12:48:53 -123.200165 0.000000 BFGS: 1180 12:48:53 -123.200165 0.000000 BFGS: 1181 12:48:53 -123.200165 0.000000 BFGS: 1182 12:48:53 -123.200165 0.000000 BFGS: 1183 12:48:53 -123.200165 0.000000 BFGS: 1184 12:48:53 -123.200165 0.000000 BFGS: 1185 12:48:53 -123.200165 0.000000 BFGS: 1186 12:48:53 -123.200165 0.000000 BFGS: 1187 12:48:54 -123.200165 0.000000 BFGS: 1188 12:48:54 -123.200165 0.000000 BFGS: 1189 12:48:54 -123.200165 0.000000 BFGS: 1190 12:48:54 -123.200165 0.000000 BFGS: 1191 12:48:54 -123.200165 0.000000 BFGS: 1192 12:48:54 -123.200165 0.000000 BFGS: 1193 12:48:54 -123.200165 0.000000 BFGS: 1194 12:48:54 -123.200165 0.000000 BFGS: 1195 12:48:54 -123.200165 0.000000 BFGS: 1196 12:48:55 -123.200165 0.000000 BFGS: 1197 12:48:55 -123.200165 0.000000 BFGS: 1198 12:48:55 -123.200165 0.000000 BFGS: 1199 12:48:55 -123.200165 0.000000 BFGS: 1200 12:48:55 -123.200165 0.000000 BFGS: 1201 12:48:55 -123.200165 0.000000 BFGS: 1202 12:48:55 -123.200165 0.000000 BFGS: 1203 12:48:56 -123.200165 0.000000 BFGS: 1204 12:48:56 -123.200165 0.000000 BFGS: 1205 12:48:56 -123.200165 0.000000 BFGS: 1206 12:48:56 -123.200165 0.000000 BFGS: 1207 12:48:56 -123.200165 0.000000 BFGS: 1208 12:48:56 -123.200165 0.000000 BFGS: 1209 12:48:56 -123.200165 0.000000 BFGS: 1210 12:48:56 -123.200165 0.000000 BFGS: 1211 12:48:56 -123.200165 0.000000 BFGS: 1212 12:48:57 -123.200165 0.000000 BFGS: 1213 12:48:57 -123.200165 0.000000 BFGS: 1214 12:48:57 -123.200165 0.000000 BFGS: 1215 12:48:57 -123.200165 0.000000 BFGS: 1216 12:48:57 -123.200165 0.000000 BFGS: 1217 12:48:57 -123.200165 0.000000 BFGS: 1218 12:48:57 -123.200165 0.000000 BFGS: 1219 12:48:57 -123.200165 0.000000 BFGS: 1220 12:48:58 -123.200165 0.000000 BFGS: 1221 12:48:58 -123.200165 0.000000 BFGS: 1222 12:48:58 -123.200165 0.000000 BFGS: 1223 12:48:58 -123.200165 0.000000 BFGS: 1224 12:48:58 -123.200165 0.000000 BFGS: 1225 12:48:58 -123.200165 0.000000 BFGS: 1226 12:48:58 -123.200165 0.000000 BFGS: 1227 12:48:58 -123.200165 0.000000 BFGS: 1228 12:48:59 -123.200165 0.000000 BFGS: 1229 12:48:59 -123.200165 0.000000 BFGS: 1230 12:48:59 -123.200165 0.000000 BFGS: 1231 12:48:59 -123.200165 0.000000 BFGS: 1232 12:48:59 -123.200165 0.000000 BFGS: 1233 12:48:59 -123.200165 0.000000 BFGS: 1234 12:48:59 -123.200165 0.000000 BFGS: 1235 12:48:59 -123.200165 0.000000 BFGS: 1236 12:49:00 -123.200165 0.000000 BFGS: 1237 12:49:00 -123.200165 0.000000 BFGS: 1238 12:49:00 -123.200165 0.000000 BFGS: 1239 12:49:00 -123.200165 0.000000 BFGS: 1240 12:49:00 -123.200165 0.000000 BFGS: 1241 12:49:00 -123.200165 0.000000 BFGS: 1242 12:49:00 -123.200165 0.000000 BFGS: 1243 12:49:00 -123.200165 0.000000 BFGS: 1244 12:49:01 -123.200165 0.000000 BFGS: 1245 12:49:01 -123.200165 0.000000 BFGS: 1246 12:49:01 -123.200165 0.000000 BFGS: 1247 12:49:01 -123.200165 0.000000 BFGS: 1248 12:49:01 -123.200165 0.000000 BFGS: 1249 12:49:01 -123.200165 0.000000 BFGS: 1250 12:49:01 -123.200165 0.000000 BFGS: 1251 12:49:01 -123.200165 0.000000 BFGS: 1252 12:49:02 -123.200165 0.000000 BFGS: 1253 12:49:02 -123.200165 0.000000 BFGS: 1254 12:49:02 -123.200165 0.000000 BFGS: 1255 12:49:02 -123.200165 0.000000 BFGS: 1256 12:49:02 -123.200165 0.000000 BFGS: 1257 12:49:02 -123.200165 0.000000 BFGS: 1258 12:49:02 -123.200165 0.000000 BFGS: 1259 12:49:02 -123.200165 0.000000 BFGS: 1260 12:49:03 -123.200165 0.000000 BFGS: 1261 12:49:03 -123.200165 0.000000 BFGS: 1262 12:49:03 -123.200165 0.000000 BFGS: 1263 12:49:03 -123.200165 0.000000 BFGS: 1264 12:49:03 -123.200165 0.000000 BFGS: 1265 12:49:03 -123.200165 0.000000 BFGS: 1266 12:49:03 -123.200165 0.000000 BFGS: 1267 12:49:03 -123.200165 0.000000 BFGS: 1268 12:49:04 -123.200165 0.000000 BFGS: 1269 12:49:04 -123.200165 0.000000 BFGS: 1270 12:49:04 -123.200165 0.000000 BFGS: 1271 12:49:04 -123.200165 0.000000 BFGS: 1272 12:49:04 -123.200165 0.000000 BFGS: 1273 12:49:04 -123.200165 0.000000 BFGS: 1274 12:49:04 -123.200165 0.000000 BFGS: 1275 12:49:04 -123.200165 0.000000 BFGS: 1276 12:49:05 -123.200165 0.000000 BFGS: 1277 12:49:05 -123.200165 0.000000 BFGS: 1278 12:49:05 -123.200165 0.000000 BFGS: 1279 12:49:05 -123.200165 0.000000 BFGS: 1280 12:49:05 -123.200165 0.000000 BFGS: 1281 12:49:05 -123.200165 0.000000 BFGS: 1282 12:49:05 -123.200165 0.000000 BFGS: 1283 12:49:05 -123.200165 0.000000 BFGS: 1284 12:49:06 -123.200165 0.000000 BFGS: 1285 12:49:06 -123.200165 0.000000 BFGS: 1286 12:49:06 -123.200165 0.000000 BFGS: 1287 12:49:06 -123.200165 0.000000 BFGS: 1288 12:49:06 -123.200165 0.000000 BFGS: 1289 12:49:06 -123.200165 0.000000 BFGS: 1290 12:49:06 -123.200165 0.000000 BFGS: 1291 12:49:06 -123.200165 0.000000 BFGS: 1292 12:49:07 -123.200165 0.000000 BFGS: 1293 12:49:07 -123.200165 0.000000 BFGS: 1294 12:49:07 -123.200165 0.000000 BFGS: 1295 12:49:07 -123.200165 0.000000 BFGS: 1296 12:49:07 -123.200165 0.000000 BFGS: 1297 12:49:07 -123.200165 0.000000 BFGS: 1298 12:49:07 -123.200165 0.000000 BFGS: 1299 12:49:07 -123.200165 0.000000 BFGS: 1300 12:49:08 -123.200165 0.000000 BFGS: 1301 12:49:08 -123.200165 0.000000 BFGS: 1302 12:49:08 -123.200165 0.000000 BFGS: 1303 12:49:08 -123.200165 0.000000 BFGS: 1304 12:49:08 -123.200165 0.000000 BFGS: 1305 12:49:08 -123.200165 0.000000 Minimization converged after 1305 steps. Maximum force component: 9.93535929916245e-09 eV/Angstrom Maximum stress component: 1.201161165444409e-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 = [[0.00000000e+00 8.02487273e-36 8.74999988e-02] [4.77876616e-37 0.00000000e+00 2.37499999e-01] [0.00000000e+00 2.62003542e-36 3.37499999e-01] [1.10743569e-36 0.00000000e+00 4.37500000e-01] [0.00000000e+00 2.17321434e-37 5.37500001e-01] [0.00000000e+00 2.04383124e-36 9.87499999e-01] [0.00000000e+00 0.00000000e+00 7.37500001e-01] [0.00000000e+00 2.40956596e-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] [4.41291980e-37 0.00000000e+00 9.49999999e-01] [2.03201063e-36 0.00000000e+00 8.50000000e-01] [0.00000000e+00 3.44929117e-37 7.00000001e-01] [0.00000000e+00 3.04749342e-36 5.00000001e-01] [0.00000000e+00 1.84481874e-36 4.00000000e-01] [3.11076391e-36 0.00000000e+00 2.99999999e-01] [0.00000000e+00 0.00000000e+00 1.99999999e-01] [1.72906101e-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([[3.8226184425513776, 9.376757905030809e-19, -4.6239417599615684e-26], [-1.9113092212756888, 3.3104846802246213, -9.247883519922735e-26], [-7.551242137729713e-25, -2.1798558404685042e-24, 62.42309776821826]]) forces = [[ 2.81446947e-29 -2.78564303e-29 8.67574821e-09] [ 4.02059031e-30 -2.75250417e-34 7.88216512e-09] [ 1.60826935e-29 -1.39282055e-29 4.06046985e-09] [-3.21654679e-29 2.78561775e-29 -1.43468269e-09] [ 1.60828321e-29 -1.39278055e-29 -7.39484391e-09] [-1.60827973e-29 1.39279059e-29 4.51882952e-09] [-4.02058337e-30 2.95289440e-34 -8.45600944e-09] [ 2.41241356e-29 -2.78560650e-29 -1.78734568e-09] [-6.82225549e-36 -1.96941552e-35 5.63968568e-10] [-9.67034468e-35 -2.79158805e-34 7.99408707e-09] [-1.16786035e-34 -3.37132244e-34 9.65423430e-09] [ 3.81330612e-35 1.10080666e-34 -3.15230762e-09] [ 9.79809802e-35 2.82846727e-34 -8.09969565e-09] [ 9.74391965e-35 2.81282732e-34 -8.05490855e-09] [-2.81448712e-29 2.78559208e-29 5.91505691e-09] [ 6.25089092e-35 1.80447678e-34 -5.16736145e-09] [-1.08971132e-34 -3.14572563e-34 9.00820754e-09] [-4.02072557e-30 -1.15210259e-34 3.29920041e-09] [ 1.17926324e-34 3.40423975e-34 -9.74849745e-09] [-2.41240515e-29 2.78563076e-29 -5.16087755e-09] [-4.02073471e-30 -1.41602571e-34 4.05497968e-09] [-1.60827264e-29 1.39281105e-29 -1.33908871e-09] [ 1.02007104e-34 2.94469145e-34 -8.43251919e-09] [-2.81447234e-29 2.78563475e-29 -6.30262761e-09] [ 6.49221859e-36 1.87414207e-35 -5.36685738e-10] [-2.81448571e-29 2.78559613e-29 4.75540208e-09] [ 1.60826468e-29 -1.39283405e-29 7.92641149e-09] [-1.06865643e-34 -3.08494540e-34 8.83415521e-09] [-1.20186768e-34 -3.46949315e-34 9.93535930e-09] [-1.60828023e-29 1.39278915e-29 4.93189309e-09] [ 4.97218935e-35 1.43534743e-34 -4.11031002e-09] [ 1.60827353e-29 -1.39280847e-29 6.03105191e-10] [ 1.15335580e-34 3.32945142e-34 -9.53433101e-09] [-1.60826420e-29 1.39283543e-29 -8.32226095e-09] [ 1.12096221e-34 3.23593916e-34 -9.26654611e-09] [-2.81447436e-29 2.78562890e-29 -4.62711248e-09] [-2.81447106e-29 2.78563843e-29 -7.35871472e-09] [-8.60445677e-35 -2.48389272e-34 7.11296018e-09] [-9.55101652e-36 -2.75714098e-35 7.89544326e-10] [-2.81448936e-29 2.78558560e-29 7.77094881e-09]] stress = [ 1.20116117e-11 1.20116117e-11 -6.06716009e-12 -1.99372608e-32 -6.90646975e-33 -2.21588163e-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