element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_186_2a5b_2a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7982', '11.44529', '0.19641527', '0.41069594', '0.14287404', '0.35715154', '0.053589419', '0.62498232', '0.26784412', '0.83927007', '0.4820956', '1.9117289e-05', '0.57143908', '0.21431161', '0.78572466', '0.42858721'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 = [[0.0000000e+00 0.0000000e+00 1.9641527e-01] [0.0000000e+00 0.0000000e+00 4.1069594e-01] [3.3333333e-01 6.6666667e-01 5.3589419e-02] [3.3333333e-01 6.6666667e-01 6.2498232e-01] [3.3333333e-01 6.6666667e-01 2.6784412e-01] [3.3333333e-01 6.6666667e-01 8.3927007e-01] [3.3333333e-01 6.6666667e-01 4.8209560e-01] [0.0000000e+00 0.0000000e+00 1.4287404e-01] [0.0000000e+00 0.0000000e+00 3.5715154e-01] [3.3333333e-01 6.6666667e-01 1.9117289e-05] [3.3333333e-01 6.6666667e-01 5.7143908e-01] [3.3333333e-01 6.6666667e-01 2.1431161e-01] [3.3333333e-01 6.6666667e-01 7.8572466e-01] [3.3333333e-01 6.6666667e-01 4.2858721e-01]] spacegroup = 186 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 43.4715]] ========================================= Step Time Energy fmax BFGS: 0 15:31:31 -81.282254 3.2254 BFGS: 1 15:31:31 -81.724110 3.2073 BFGS: 2 15:31:31 -82.200686 3.1860 BFGS: 3 15:31:31 -82.673999 3.1630 BFGS: 4 15:31:31 -83.143780 3.1382 BFGS: 5 15:31:31 -83.609751 3.1116 BFGS: 6 15:31:31 -84.071622 3.0831 BFGS: 7 15:31:31 -84.529094 3.0525 BFGS: 8 15:31:31 -84.981859 3.0199 BFGS: 9 15:31:31 -85.430842 2.9999 BFGS: 10 15:31:31 -85.877555 2.9706 BFGS: 11 15:31:31 -86.318167 2.9332 BFGS: 12 15:31:31 -86.752758 2.8918 BFGS: 13 15:31:31 -87.180952 2.8479 BFGS: 14 15:31:31 -87.602376 2.8014 BFGS: 15 15:31:31 -88.016640 2.7521 BFGS: 16 15:31:31 -88.423339 2.7001 BFGS: 17 15:31:31 -88.822050 2.6452 BFGS: 18 15:31:31 -89.212337 2.5873 BFGS: 19 15:31:32 -89.593746 2.5263 BFGS: 20 15:31:32 -89.965809 2.4621 BFGS: 21 15:31:32 -90.328038 2.3945 BFGS: 22 15:31:32 -90.679942 2.3238 BFGS: 23 15:31:32 -91.020994 2.2493 BFGS: 24 15:31:32 -91.350647 2.1712 BFGS: 25 15:31:32 -91.668344 2.0892 BFGS: 26 15:31:32 -91.973504 2.0033 BFGS: 27 15:31:32 -92.265530 1.9133 BFGS: 28 15:31:32 -92.543802 1.8191 BFGS: 29 15:31:32 -92.807710 1.7214 BFGS: 30 15:31:32 -93.056675 1.6185 BFGS: 31 15:31:32 -93.289888 1.5108 BFGS: 32 15:31:32 -93.506646 1.3982 BFGS: 33 15:31:32 -93.706217 1.2806 BFGS: 34 15:31:32 -93.887840 1.1579 BFGS: 35 15:31:32 -94.050732 1.0298 BFGS: 36 15:31:32 -94.194080 0.8962 BFGS: 37 15:31:32 -94.317054 0.7570 BFGS: 38 15:31:32 -94.418880 0.6123 BFGS: 39 15:31:32 -94.498572 0.4609 BFGS: 40 15:31:32 -94.555202 0.3033 BFGS: 41 15:31:32 -94.587824 0.1392 BFGS: 42 15:31:32 -94.595985 0.0069 BFGS: 43 15:31:32 -94.596001 0.0057 BFGS: 44 15:31:32 -94.596008 0.0053 BFGS: 45 15:31:32 -94.596042 0.0080 BFGS: 46 15:31:32 -94.596063 0.0081 BFGS: 47 15:31:32 -94.596075 0.0060 BFGS: 48 15:31:32 -94.596081 0.0057 BFGS: 49 15:31:32 -94.596090 0.0053 BFGS: 50 15:31:33 -94.596106 0.0079 BFGS: 51 15:31:33 -94.596130 0.0098 BFGS: 52 15:31:33 -94.596155 0.0093 BFGS: 53 15:31:33 -94.596172 0.0119 BFGS: 54 15:31:33 -94.596188 0.0165 BFGS: 55 15:31:33 -94.596218 0.0235 BFGS: 56 15:31:33 -94.596303 0.0395 BFGS: 57 15:31:33 -94.596837 0.1080 BFGS: 58 15:31:33 -94.598888 0.1029 BFGS: 59 15:31:33 -94.605561 0.1437 BFGS: 60 15:31:33 -94.618427 0.1563 BFGS: 61 15:31:33 -94.634613 0.2032 BFGS: 62 15:31:33 -94.655003 0.2562 BFGS: 63 15:31:33 -94.679494 0.3098 BFGS: 64 15:31:33 -94.707963 0.3639 BFGS: 65 15:31:33 -94.740292 0.4181 BFGS: 66 15:31:33 -94.776405 0.4722 BFGS: 67 15:31:33 -94.816264 0.5287 BFGS: 68 15:31:33 -94.859830 0.5841 BFGS: 69 15:31:33 -94.907138 0.6374 BFGS: 70 15:31:33 -94.958147 0.6915 BFGS: 71 15:31:33 -95.012895 0.7459 BFGS: 72 15:31:33 -95.071430 0.8008 BFGS: 73 15:31:33 -95.133770 0.8562 BFGS: 74 15:31:33 -95.199919 0.9121 BFGS: 75 15:31:34 -95.269954 0.9685 BFGS: 76 15:31:34 -95.343953 1.0257 BFGS: 77 15:31:34 -95.422016 1.0835 BFGS: 78 15:31:34 -95.504280 1.1422 BFGS: 79 15:31:34 -95.590910 1.2048 BFGS: 80 15:31:34 -95.682098 1.2657 BFGS: 81 15:31:34 -95.778236 1.3280 BFGS: 82 15:31:34 -95.879509 1.3917 BFGS: 83 15:31:34 -95.986305 1.4573 BFGS: 84 15:31:34 -96.099142 1.5249 BFGS: 85 15:31:34 -96.218685 1.5951 BFGS: 86 15:31:34 -96.345779 1.6682 BFGS: 87 15:31:34 -96.481493 1.7449 BFGS: 88 15:31:34 -96.627146 1.8257 BFGS: 89 15:31:34 -96.784337 1.9114 BFGS: 90 15:31:34 -96.954933 2.0026 BFGS: 91 15:31:34 -97.141051 2.1020 BFGS: 92 15:31:34 -97.345211 2.2053 BFGS: 93 15:31:34 -97.569541 2.3150 BFGS: 94 15:31:34 -97.816808 2.4309 BFGS: 95 15:31:34 -98.089754 2.5523 BFGS: 96 15:31:34 -98.391331 2.6781 BFGS: 97 15:31:34 -98.724630 2.8072 BFGS: 98 15:31:34 -99.092654 2.9365 BFGS: 99 15:31:35 -99.498378 3.0638 BFGS: 100 15:31:35 -99.943835 3.1851 BFGS: 101 15:31:35 -100.429544 3.2947 BFGS: 102 15:31:35 -100.952817 3.3856 BFGS: 103 15:31:35 -101.500112 3.4550 BFGS: 104 15:31:35 -102.023681 3.5066 BFGS: 105 15:31:35 -102.487932 3.5616 BFGS: 106 15:31:35 -102.860964 3.5841 BFGS: 107 15:31:35 -103.184568 3.5950 BFGS: 108 15:31:35 -103.486997 3.6022 BFGS: 109 15:31:35 -103.784319 3.6067 BFGS: 110 15:31:35 -104.082030 3.6058 BFGS: 111 15:31:35 -104.382576 3.5977 BFGS: 112 15:31:35 -104.689142 3.5862 BFGS: 113 15:31:35 -105.001488 3.5597 BFGS: 114 15:31:35 -105.325361 3.5178 BFGS: 115 15:31:36 -105.662617 3.4666 BFGS: 116 15:31:36 -106.006312 3.3970 BFGS: 117 15:31:36 -106.357144 3.3155 BFGS: 118 15:31:36 -106.709266 3.2273 BFGS: 119 15:31:36 -107.057497 3.1375 BFGS: 120 15:31:36 -107.398828 3.0569 BFGS: 121 15:31:36 -107.732564 2.9744 BFGS: 122 15:31:36 -108.059030 3.0480 BFGS: 123 15:31:36 -108.380433 3.2038 BFGS: 124 15:31:36 -108.698518 3.3505 BFGS: 125 15:31:36 -109.013884 3.4895 BFGS: 126 15:31:36 -109.329491 3.6358 BFGS: 127 15:31:36 -109.645537 3.7816 BFGS: 128 15:31:36 -109.963180 3.9308 BFGS: 129 15:31:36 -110.283183 4.0835 BFGS: 130 15:31:37 -110.606399 4.2414 BFGS: 131 15:31:37 -110.933342 4.4047 BFGS: 132 15:31:37 -111.265494 4.5771 BFGS: 133 15:31:37 -111.602889 4.9553 BFGS: 134 15:31:37 -111.946830 5.4106 BFGS: 135 15:31:37 -112.297852 5.9050 BFGS: 136 15:31:37 -112.656101 6.4415 BFGS: 137 15:31:37 -113.021201 7.0248 BFGS: 138 15:31:37 -113.392273 7.6567 BFGS: 139 15:31:37 -113.768122 8.3375 BFGS: 140 15:31:37 -114.146338 9.0690 BFGS: 141 15:31:37 -114.525310 9.8395 BFGS: 142 15:31:37 -114.902875 10.6609 BFGS: 143 15:31:37 -115.278154 11.5010 BFGS: 144 15:31:37 -115.651101 12.4023 BFGS: 145 15:31:37 -116.021713 13.2850 BFGS: 146 15:31:38 -116.391401 14.2622 BFGS: 147 15:31:38 -116.761696 15.1945 BFGS: 148 15:31:38 -117.137065 16.2941 BFGS: 149 15:31:38 -117.514790 17.3138 BFGS: 150 15:31:38 -117.896886 18.5559 BFGS: 151 15:31:38 -118.277754 19.6650 BFGS: 152 15:31:38 -118.659177 20.9398 BFGS: 153 15:31:38 -119.036317 22.1227 BFGS: 154 15:31:38 -119.408341 23.3803 BFGS: 155 15:31:39 -119.771933 24.5571 BFGS: 156 15:31:39 -120.125100 25.7487 BFGS: 157 15:31:39 -120.467331 26.8381 BFGS: 158 15:31:39 -120.799072 27.9273 BFGS: 159 15:31:39 -121.119802 28.9002 BFGS: 160 15:31:39 -121.431603 29.8779 BFGS: 161 15:31:39 -121.735114 30.7338 BFGS: 162 15:31:39 -122.032559 31.6207 BFGS: 163 15:31:39 -122.324789 32.3721 BFGS: 164 15:31:40 -122.614887 33.1966 BFGS: 165 15:31:40 -122.902128 33.8511 BFGS: 166 15:31:40 -123.189575 34.6260 BFGS: 167 15:31:40 -123.476669 35.2072 BFGS: 168 15:31:40 -123.766671 35.9354 BFGS: 169 15:31:40 -124.055904 36.4679 BFGS: 170 15:31:40 -124.349542 37.1093 BFGS: 171 15:31:40 -124.645892 37.6198 BFGS: 172 15:31:40 -124.946266 38.1834 BFGS: 173 15:31:40 -125.249464 38.6769 BFGS: 174 15:31:41 -125.555112 39.1857 BFGS: 175 15:31:41 -125.861917 39.6739 BFGS: 176 15:31:41 -126.169014 40.1691 BFGS: 177 15:31:41 -126.473119 40.7159 BFGS: 178 15:31:41 -126.763153 41.3724 BFGS: 179 15:31:41 -127.055855 41.7894 BFGS: 180 15:31:41 -127.339979 42.0352 BFGS: 181 15:31:41 -127.614911 42.2503 BFGS: 182 15:31:41 -127.884827 42.3841 BFGS: 183 15:31:41 -128.150783 42.5034 BFGS: 184 15:31:42 -128.412207 42.5888 BFGS: 185 15:31:42 -128.673663 42.6814 BFGS: 186 15:31:42 -128.935070 42.7696 BFGS: 187 15:31:42 -129.196799 42.8636 BFGS: 188 15:31:42 -129.459083 42.9627 BFGS: 189 15:31:42 -129.723008 43.0726 BFGS: 190 15:31:42 -129.987307 43.1881 BFGS: 191 15:31:42 -130.254810 43.3180 BFGS: 192 15:31:42 -130.525446 43.4554 BFGS: 193 15:31:42 -130.800008 43.6137 BFGS: 194 15:31:43 -131.078842 43.7653 BFGS: 195 15:31:43 -131.359768 43.9236 BFGS: 196 15:31:43 -131.645336 44.0886 BFGS: 197 15:31:43 -131.935871 44.2587 BFGS: 198 15:31:43 -132.229659 44.4297 BFGS: 199 15:31:43 -132.529458 44.6104 BFGS: 200 15:31:43 -132.834065 44.7835 BFGS: 201 15:31:43 -133.143992 44.9591 BFGS: 202 15:31:43 -133.461287 45.1271 BFGS: 203 15:31:43 -133.781316 45.2847 BFGS: 204 15:31:44 -134.112039 45.4635 BFGS: 205 15:31:44 -134.454222 45.6371 BFGS: 206 15:31:44 -134.809537 45.8102 BFGS: 207 15:31:44 -135.172581 45.9600 BFGS: 208 15:31:44 -135.554768 46.1269 BFGS: 209 15:31:44 -135.958294 46.2734 BFGS: 210 15:31:44 -136.387084 46.4081 BFGS: 211 15:31:44 -136.845481 46.5094 BFGS: 212 15:31:44 -137.338990 46.5628 BFGS: 213 15:31:44 -137.871457 46.5541 BFGS: 214 15:31:44 -138.454821 46.4470 BFGS: 215 15:31:44 -139.097326 46.1896 BFGS: 216 15:31:44 -139.787188 45.7455 BFGS: 217 15:31:44 -140.422616 45.2339 BFGS: 218 15:31:44 -141.049823 44.6940 BFGS: 219 15:31:45 -141.687573 44.1386 BFGS: 220 15:31:45 -142.341555 43.5725 BFGS: 221 15:31:45 -143.013518 42.9952 BFGS: 222 15:31:45 -143.702782 42.4120 BFGS: 223 15:31:45 -144.407243 41.8250 BFGS: 224 15:31:45 -145.124301 41.2356 BFGS: 225 15:31:45 -145.851324 40.6536 BFGS: 226 15:31:45 -146.586850 40.0778 BFGS: 227 15:31:45 -147.330246 39.5173 BFGS: 228 15:31:45 -148.079609 38.9702 BFGS: 229 15:31:45 -148.836243 38.4392 BFGS: 230 15:31:45 -149.601653 37.9191 BFGS: 231 15:31:46 -150.377684 37.4113 BFGS: 232 15:31:46 -151.165721 36.9161 BFGS: 233 15:31:46 -151.967416 36.4261 BFGS: 234 15:31:46 -152.786278 35.9348 BFGS: 235 15:31:46 -153.619191 35.4533 BFGS: 236 15:31:46 -154.474162 34.9437 BFGS: 237 15:31:46 -155.271566 34.4003 BFGS: 238 15:31:46 -156.045629 34.2650 BFGS: 239 15:31:46 -156.851144 34.0503 BFGS: 240 15:31:46 -157.703279 33.7862 BFGS: 241 15:31:46 -158.594898 33.5262 BFGS: 242 15:31:46 -159.527789 33.2982 BFGS: 243 15:31:46 -160.511129 33.0798 BFGS: 244 15:31:46 -161.551331 32.8882 BFGS: 245 15:31:46 -162.651695 32.7292 BFGS: 246 15:31:46 -163.815906 32.5874 BFGS: 247 15:31:46 -165.045878 32.4668 BFGS: 248 15:31:46 -166.341546 32.3650 BFGS: 249 15:31:46 -167.697456 32.2819 BFGS: 250 15:31:46 -169.107085 32.2149 BFGS: 251 15:31:46 -170.560921 32.1630 BFGS: 252 15:31:46 -172.049055 32.1202 BFGS: 253 15:31:47 -173.563241 32.0886 BFGS: 254 15:31:47 -175.098733 32.0521 BFGS: 255 15:31:47 -176.666517 31.8519 BFGS: 256 15:31:47 -178.108106 31.8654 BFGS: 257 15:31:47 -179.458525 31.8742 BFGS: 258 15:31:47 -180.911127 31.8462 BFGS: 259 15:31:47 -182.482793 31.7465 BFGS: 260 15:31:47 -184.035984 31.6109 BFGS: 261 15:31:47 -185.577839 31.4680 BFGS: 262 15:31:47 -187.109379 31.3165 BFGS: 263 15:31:47 -188.629487 31.1589 BFGS: 264 15:31:47 -190.114267 30.9937 BFGS: 265 15:31:48 -191.564314 30.8212 BFGS: 266 15:31:48 -192.982747 30.6419 BFGS: 267 15:31:48 -194.369870 30.4599 BFGS: 268 15:31:48 -195.731132 30.2688 BFGS: 269 15:31:48 -197.065603 30.0696 BFGS: 270 15:31:48 -198.376617 29.8531 BFGS: 271 15:31:48 -199.665320 29.6366 BFGS: 272 15:31:48 -200.917727 29.4104 BFGS: 273 15:31:48 -202.109471 29.1719 BFGS: 274 15:31:48 -203.246916 28.9377 BFGS: 275 15:31:49 -204.327725 28.7011 BFGS: 276 15:31:49 -205.358601 28.4581 BFGS: 277 15:31:49 -206.342614 28.2090 BFGS: 278 15:31:49 -207.283184 27.9556 BFGS: 279 15:31:49 -208.182846 27.6964 BFGS: 280 15:31:49 -209.044395 27.4306 BFGS: 281 15:31:49 -209.870901 27.1596 BFGS: 282 15:31:49 -210.666787 26.8852 BFGS: 283 15:31:49 -211.429460 26.6023 BFGS: 284 15:31:49 -212.164694 26.3118 BFGS: 285 15:31:49 -212.874293 26.0190 BFGS: 286 15:31:50 -213.561801 25.7160 BFGS: 287 15:31:50 -214.227105 25.4199 BFGS: 288 15:31:50 -214.874384 25.1149 BFGS: 289 15:31:50 -215.504282 24.8073 BFGS: 290 15:31:50 -216.117256 24.4952 BFGS: 291 15:31:50 -216.716055 24.1787 BFGS: 292 15:31:50 -217.302744 23.8599 BFGS: 293 15:31:50 -217.876837 23.5371 BFGS: 294 15:31:50 -218.440271 23.2103 BFGS: 295 15:31:50 -218.994164 22.8800 BFGS: 296 15:31:50 -219.539518 22.5462 BFGS: 297 15:31:50 -220.077110 22.2090 BFGS: 298 15:31:50 -220.607874 21.8686 BFGS: 299 15:31:50 -221.132305 21.5254 BFGS: 300 15:31:51 -221.651194 21.1736 BFGS: 301 15:31:51 -222.163661 20.8288 BFGS: 302 15:31:51 -222.671964 20.4785 BFGS: 303 15:31:51 -223.175614 20.1264 BFGS: 304 15:31:51 -223.675158 19.7721 BFGS: 305 15:31:51 -224.170457 19.4159 BFGS: 306 15:31:51 -224.661826 19.0588 BFGS: 307 15:31:51 -225.149217 18.7012 BFGS: 308 15:31:51 -225.632567 18.3434 BFGS: 309 15:31:52 -226.111526 17.9872 BFGS: 310 15:31:52 -226.586130 17.6319 BFGS: 311 15:31:52 -227.056381 17.2775 BFGS: 312 15:31:52 -227.521762 16.9253 BFGS: 313 15:31:52 -227.981817 16.5759 BFGS: 314 15:31:52 -228.436880 16.2222 BFGS: 315 15:31:52 -228.885355 15.8838 BFGS: 316 15:31:52 -229.327992 15.5455 BFGS: 317 15:31:52 -229.763970 15.2097 BFGS: 318 15:31:53 -230.192892 14.8790 BFGS: 319 15:31:53 -230.614391 14.5536 BFGS: 320 15:31:53 -231.028097 14.2335 BFGS: 321 15:31:53 -231.433553 13.9189 BFGS: 322 15:31:53 -231.830628 13.6098 BFGS: 323 15:31:53 -232.218725 13.3066 BFGS: 324 15:31:53 -232.597874 13.0092 BFGS: 325 15:31:53 -232.968059 12.7168 BFGS: 326 15:31:54 -233.329154 12.4280 BFGS: 327 15:31:54 -233.680031 12.1455 BFGS: 328 15:31:54 -234.021166 11.8679 BFGS: 329 15:31:54 -234.352552 11.5949 BFGS: 330 15:31:54 -234.674165 11.3263 BFGS: 331 15:31:54 -234.985222 11.0633 BFGS: 332 15:31:54 -235.287088 10.8026 BFGS: 333 15:31:54 -235.579284 10.5457 BFGS: 334 15:31:54 -235.861866 10.2923 BFGS: 335 15:31:54 -236.134921 10.0424 BFGS: 336 15:31:54 -236.398585 9.7956 BFGS: 337 15:31:54 -236.653298 9.5448 BFGS: 338 15:31:55 -236.898196 9.3092 BFGS: 339 15:31:55 -237.134475 9.0732 BFGS: 340 15:31:55 -237.362327 8.8392 BFGS: 341 15:31:55 -237.581704 8.6090 BFGS: 342 15:31:55 -237.792889 8.3806 BFGS: 343 15:31:55 -237.996078 8.1548 BFGS: 344 15:31:55 -238.191484 7.9317 BFGS: 345 15:31:55 -238.379300 7.7115 BFGS: 346 15:31:55 -238.559783 7.4942 BFGS: 347 15:31:56 -238.733385 7.2800 BFGS: 348 15:31:56 -238.900025 7.0684 BFGS: 349 15:31:56 -239.060123 6.8603 BFGS: 350 15:31:56 -239.213927 6.6536 BFGS: 351 15:31:56 -239.361674 6.4543 BFGS: 352 15:31:56 -239.503627 6.2573 BFGS: 353 15:31:56 -239.640045 6.0639 BFGS: 354 15:31:56 -239.771534 5.8727 BFGS: 355 15:31:56 -239.897751 5.6878 BFGS: 356 15:31:56 -240.019239 5.5064 BFGS: 357 15:31:57 -240.136251 5.3289 BFGS: 358 15:31:57 -240.249346 5.1555 BFGS: 359 15:31:57 -240.358350 4.9862 BFGS: 360 15:31:57 -240.463690 4.8213 BFGS: 361 15:31:57 -240.565678 4.6603 BFGS: 362 15:31:57 -240.664599 4.5032 BFGS: 363 15:31:57 -240.760762 4.3501 BFGS: 364 15:31:57 -240.854487 4.2009 BFGS: 365 15:31:57 -240.946117 4.0556 BFGS: 366 15:31:57 -241.036017 3.9140 BFGS: 367 15:31:57 -241.124579 3.7761 BFGS: 368 15:31:57 -241.212222 3.6417 BFGS: 369 15:31:57 -241.299400 3.5106 BFGS: 370 15:31:57 -241.386602 3.3828 BFGS: 371 15:31:57 -241.474355 3.2578 BFGS: 372 15:31:57 -241.563222 3.2060 BFGS: 373 15:31:57 -241.653877 3.2197 BFGS: 374 15:31:57 -241.746830 3.2261 BFGS: 375 15:31:57 -241.842508 3.2250 BFGS: 376 15:31:57 -241.941728 3.2152 BFGS: 377 15:31:57 -242.045536 3.2080 BFGS: 378 15:31:57 -242.153823 3.1754 BFGS: 379 15:31:57 -242.268404 3.1317 BFGS: 380 15:31:57 -242.389812 3.0763 BFGS: 381 15:31:57 -242.518967 3.0070 BFGS: 382 15:31:57 -242.656521 2.9225 BFGS: 383 15:31:57 -242.803597 2.8196 BFGS: 384 15:31:57 -242.961235 2.7343 BFGS: 385 15:31:57 -243.129017 2.7024 BFGS: 386 15:31:57 -243.309369 2.6518 BFGS: 387 15:31:58 -243.502671 2.5707 BFGS: 388 15:31:58 -243.710411 2.4542 BFGS: 389 15:31:58 -243.933593 2.2887 BFGS: 390 15:31:58 -244.173379 2.0856 BFGS: 391 15:31:58 -244.426745 1.8227 BFGS: 392 15:31:58 -244.639868 1.6064 BFGS: 393 15:31:58 -244.815873 1.3249 BFGS: 394 15:31:58 -244.945408 1.0024 BFGS: 395 15:31:58 -245.025794 0.9212 BFGS: 396 15:31:58 -245.083175 0.8919 BFGS: 397 15:31:58 -245.121223 0.8156 BFGS: 398 15:31:58 -245.129545 0.9109 BFGS: 399 15:31:58 -245.133857 0.9587 BFGS: 400 15:31:58 -245.140086 1.0298 BFGS: 401 15:31:58 -245.143376 1.0558 BFGS: 402 15:31:58 -245.145414 1.0489 BFGS: 403 15:31:58 -245.146955 1.0205 BFGS: 404 15:31:58 -245.148887 0.9701 BFGS: 405 15:31:58 -245.151283 0.9048 BFGS: 406 15:31:58 -245.154348 0.8338 BFGS: 407 15:31:58 -245.158524 0.7660 BFGS: 408 15:31:58 -245.164191 0.7288 BFGS: 409 15:31:58 -245.170945 0.7086 BFGS: 410 15:31:58 -245.176593 0.7343 BFGS: 411 15:31:58 -245.181586 0.7740 BFGS: 412 15:31:58 -245.186175 0.7723 BFGS: 413 15:31:58 -245.191567 0.7119 BFGS: 414 15:31:58 -245.196906 0.5805 BFGS: 415 15:31:58 -245.201275 0.4768 BFGS: 416 15:31:59 -245.203442 0.3726 BFGS: 417 15:31:59 -245.204851 0.2323 BFGS: 418 15:31:59 -245.205727 0.1686 BFGS: 419 15:31:59 -245.206559 0.1299 BFGS: 420 15:31:59 -245.207196 0.1018 BFGS: 421 15:31:59 -245.207543 0.1178 BFGS: 422 15:31:59 -245.207641 0.1258 BFGS: 423 15:31:59 -245.207659 0.1273 BFGS: 424 15:31:59 -245.207666 0.1276 BFGS: 425 15:31:59 -245.207681 0.1282 BFGS: 426 15:31:59 -245.207716 0.1294 BFGS: 427 15:31:59 -245.207807 0.1317 BFGS: 428 15:31:59 -245.208046 0.1361 BFGS: 429 15:31:59 -245.208677 0.1442 BFGS: 430 15:31:59 -245.209635 0.1522 BFGS: 431 15:32:00 -245.210776 0.1728 BFGS: 432 15:32:00 -245.212062 0.1902 BFGS: 433 15:32:00 -245.213457 0.2055 BFGS: 434 15:32:00 -245.214933 0.2194 BFGS: 435 15:32:00 -245.216469 0.2326 BFGS: 436 15:32:00 -245.218061 0.2453 BFGS: 437 15:32:00 -245.219827 0.2571 BFGS: 438 15:32:00 -245.221576 0.2683 BFGS: 439 15:32:00 -245.223264 0.2792 BFGS: 440 15:32:00 -245.224904 0.2837 BFGS: 441 15:32:00 -245.231860 0.1808 BFGS: 442 15:32:01 -245.234827 0.1690 BFGS: 443 15:32:01 -245.237799 0.1582 BFGS: 444 15:32:01 -245.241323 0.1558 BFGS: 445 15:32:01 -245.246174 0.1599 BFGS: 446 15:32:01 -245.251139 0.1619 BFGS: 447 15:32:01 -245.256328 0.1621 BFGS: 448 15:32:01 -245.261451 0.1618 BFGS: 449 15:32:01 -245.266761 0.1612 BFGS: 450 15:32:01 -245.272272 0.1603 BFGS: 451 15:32:02 -245.278004 0.1590 BFGS: 452 15:32:02 -245.283968 0.1574 BFGS: 453 15:32:02 -245.290181 0.1555 BFGS: 454 15:32:02 -245.296692 0.1532 BFGS: 455 15:32:02 -245.303990 0.1509 BFGS: 456 15:32:02 -245.312556 0.1480 BFGS: 457 15:32:02 -245.320904 0.1432 BFGS: 458 15:32:02 -245.329540 0.1383 BFGS: 459 15:32:02 -245.338442 0.1336 BFGS: 460 15:32:02 -245.347649 0.1292 BFGS: 461 15:32:03 -245.357358 0.1256 BFGS: 462 15:32:03 -245.367654 0.1212 BFGS: 463 15:32:03 -245.378197 0.1166 BFGS: 464 15:32:03 -245.389120 0.1122 BFGS: 465 15:32:03 -245.400453 0.1115 BFGS: 466 15:32:03 -245.412491 0.1135 BFGS: 467 15:32:03 -245.425470 0.1113 BFGS: 468 15:32:03 -245.438772 0.1110 BFGS: 469 15:32:03 -245.452572 0.1108 BFGS: 470 15:32:04 -245.466889 0.1108 BFGS: 471 15:32:04 -245.481883 0.1108 BFGS: 472 15:32:04 -245.497702 0.1111 BFGS: 473 15:32:04 -245.514137 0.1117 BFGS: 474 15:32:04 -245.531216 0.1123 BFGS: 475 15:32:04 -245.549408 0.1131 BFGS: 476 15:32:04 -245.569717 0.1157 BFGS: 477 15:32:04 -245.590627 0.1180 BFGS: 478 15:32:04 -245.612368 0.1197 BFGS: 479 15:32:04 -245.635011 0.1218 BFGS: 480 15:32:04 -245.658682 0.1234 BFGS: 481 15:32:04 -245.683333 0.1308 BFGS: 482 15:32:04 -245.709033 0.1390 BFGS: 483 15:32:04 -245.735854 0.1474 BFGS: 484 15:32:04 -245.763851 0.1559 BFGS: 485 15:32:04 -245.793067 0.1648 BFGS: 486 15:32:05 -245.823564 0.1739 BFGS: 487 15:32:05 -245.855409 0.1835 BFGS: 488 15:32:05 -245.888844 0.1944 BFGS: 489 15:32:05 -245.923844 0.2051 BFGS: 490 15:32:05 -245.960380 0.2160 BFGS: 491 15:32:05 -245.999698 0.2393 BFGS: 492 15:32:05 -246.041254 0.2515 BFGS: 493 15:32:05 -246.084614 0.2637 BFGS: 494 15:32:05 -246.130037 0.2779 BFGS: 495 15:32:05 -246.177607 0.2912 BFGS: 496 15:32:05 -246.227876 0.3116 BFGS: 497 15:32:05 -246.280868 0.3264 BFGS: 498 15:32:05 -246.336964 0.3602 BFGS: 499 15:32:05 -246.397358 0.3759 BFGS: 500 15:32:05 -246.460535 0.3924 BFGS: 501 15:32:05 -246.526649 0.4103 BFGS: 502 15:32:05 -246.595852 0.4290 BFGS: 503 15:32:05 -246.668288 0.4480 BFGS: 504 15:32:05 -246.744120 0.4679 BFGS: 505 15:32:05 -246.823498 0.4885 BFGS: 506 15:32:05 -246.906595 0.5100 BFGS: 507 15:32:05 -246.993616 0.5328 BFGS: 508 15:32:05 -247.084723 0.5573 BFGS: 509 15:32:05 -247.180206 0.5809 BFGS: 510 15:32:06 -247.280236 0.6062 BFGS: 511 15:32:06 -247.384906 0.6317 BFGS: 512 15:32:06 -247.494451 0.6580 BFGS: 513 15:32:06 -247.609177 0.6865 BFGS: 514 15:32:06 -247.729119 0.7143 BFGS: 515 15:32:06 -247.854630 0.7460 BFGS: 516 15:32:06 -247.985788 0.7772 BFGS: 517 15:32:06 -248.122755 0.8066 BFGS: 518 15:32:06 -248.265940 0.8379 BFGS: 519 15:32:06 -248.416593 0.8860 BFGS: 520 15:32:06 -248.573554 0.9145 BFGS: 521 15:32:06 -248.737620 0.9458 BFGS: 522 15:32:06 -248.908150 0.9776 BFGS: 523 15:32:06 -249.085019 1.0094 BFGS: 524 15:32:06 -249.268181 1.0410 BFGS: 525 15:32:06 -249.457553 1.0718 BFGS: 526 15:32:06 -249.652953 1.1017 BFGS: 527 15:32:06 -249.854189 1.1319 BFGS: 528 15:32:06 -250.061113 1.1619 BFGS: 529 15:32:06 -250.273004 1.1868 BFGS: 530 15:32:06 -250.490010 1.2105 BFGS: 531 15:32:06 -250.711325 1.2320 BFGS: 532 15:32:06 -250.936331 1.2507 BFGS: 533 15:32:06 -251.164527 1.2697 BFGS: 534 15:32:07 -251.395058 1.2820 BFGS: 535 15:32:07 -251.627216 1.2908 BFGS: 536 15:32:07 -251.859809 1.2934 BFGS: 537 15:32:07 -252.084246 1.3008 BFGS: 538 15:32:07 -252.324776 1.2991 BFGS: 539 15:32:07 -252.556213 1.2809 BFGS: 540 15:32:07 -252.782641 1.2581 BFGS: 541 15:32:07 -253.002609 1.2232 BFGS: 542 15:32:07 -253.214856 1.1867 BFGS: 543 15:32:07 -253.416379 1.1255 BFGS: 544 15:32:07 -253.606032 1.0524 BFGS: 545 15:32:07 -253.780449 0.9661 BFGS: 546 15:32:07 -253.936086 0.8572 BFGS: 547 15:32:07 -254.072110 0.7320 BFGS: 548 15:32:07 -254.185361 0.5895 BFGS: 549 15:32:07 -254.274065 0.4266 BFGS: 550 15:32:07 -254.336662 0.2509 BFGS: 551 15:32:07 -254.372223 0.2106 BFGS: 552 15:32:07 -254.382458 0.1703 BFGS: 553 15:32:07 -254.385308 0.1475 BFGS: 554 15:32:07 -254.389718 0.1072 BFGS: 555 15:32:07 -254.391031 0.0685 BFGS: 556 15:32:07 -254.391841 0.0242 BFGS: 557 15:32:07 -254.392000 0.0244 BFGS: 558 15:32:07 -254.392049 0.0171 BFGS: 559 15:32:08 -254.392065 0.0093 BFGS: 560 15:32:08 -254.392070 0.0034 BFGS: 561 15:32:08 -254.392071 0.0013 BFGS: 562 15:32:08 -254.392072 0.0005 BFGS: 563 15:32:08 -254.392072 0.0002 BFGS: 564 15:32:08 -254.392072 0.0001 BFGS: 565 15:32:08 -254.392072 0.0000 BFGS: 566 15:32:08 -254.392072 0.0000 BFGS: 567 15:32:08 -254.392072 0.0000 BFGS: 568 15:32:08 -254.392072 0.0000 BFGS: 569 15:32:08 -254.392072 0.0000 BFGS: 570 15:32:08 -254.392072 0.0000 BFGS: 571 15:32:08 -254.392072 0.0000 BFGS: 572 15:32:08 -254.392072 0.0000 BFGS: 573 15:32:08 -254.392072 0.0000 BFGS: 574 15:32:08 -254.392072 0.0000 BFGS: 575 15:32:08 -254.392072 0.0000 BFGS: 576 15:32:08 -254.392072 0.0000 Minimization converged after 576 steps. Maximum force component: 1.4727844978050987e-08 eV/Angstrom Maximum stress component: 1.376254579675714e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.06042250e-29 3.07619830e-29 2.27610726e-01] [6.13971526e-30 0.00000000e+00 7.27610726e-01] [4.53964559e-29 5.27348280e-29 3.93087002e-01] [9.29901964e-29 1.09864225e-28 8.93087002e-01] [3.33333333e-01 6.66666667e-01 1.65945414e-02] [6.66666667e-01 3.33333333e-01 5.16594541e-01] [3.33333333e-01 6.66666667e-01 7.05293181e-01] [6.66666667e-01 3.33333333e-01 2.05293181e-01] [3.33333333e-01 6.66666667e-01 2.49150019e-01] [6.66666667e-01 3.33333333e-01 7.49150019e-01] [3.33333333e-01 6.66666667e-01 8.59054244e-01] [6.66666667e-01 3.33333333e-01 3.59054244e-01] [3.33333333e-01 6.66666667e-01 5.46470142e-01] [6.66666667e-01 3.33333333e-01 4.64701421e-02] [1.60354213e-29 1.92262394e-29 8.32001138e-02] [4.24737884e-29 6.59185349e-29 5.83200114e-01] [0.00000000e+00 8.78913799e-30 3.13600699e-01] [8.56729599e-29 1.14258794e-28 8.13600699e-01] [3.33333333e-01 6.66666667e-01 9.35889984e-01] [6.66666667e-01 3.33333333e-01 4.35889984e-01] [3.33333333e-01 6.66666667e-01 6.26119449e-01] [6.66666667e-01 3.33333333e-01 1.26119449e-01] [3.33333333e-01 6.66666667e-01 1.68277060e-01] [6.66666667e-01 3.33333333e-01 6.68277060e-01] [3.33333333e-01 6.66666667e-01 7.81815309e-01] [6.66666667e-01 3.33333333e-01 2.81815309e-01] [3.33333333e-01 6.66666667e-01 4.68837527e-01] [6.66666667e-01 3.33333333e-01 9.68837527e-01]] cellpar = Cell([[3.3164503282953466, 4.147555596958625e-17, -5.884933991487857e-15], [-1.6582251641476733, 2.872130234693028, -4.299882032169294e-15], [-5.171737956759117e-14, -9.426246587209867e-14, 27.457292871033648]]) forces = [[-1.23845503e-23 -2.25729464e-23 6.57513055e-09] [-1.23845782e-23 -2.25728014e-23 6.57513055e-09] [ 1.54522320e-23 2.81640092e-23 -8.20376498e-09] [ 1.54522809e-23 2.81640092e-23 -8.20376498e-09] [ 4.91901765e-24 8.96552652e-24 -2.61153523e-09] [ 4.91891300e-24 8.96556277e-24 -2.61153523e-09] [ 2.34400373e-23 4.27225835e-23 -1.24444847e-08] [ 2.34397443e-23 4.27227043e-23 -1.24444847e-08] [-2.77406117e-23 -5.05615632e-23 1.47278450e-08] [-2.77408489e-23 -5.05614423e-23 1.47278450e-08] [ 2.62235863e-24 4.77953053e-24 -1.39221515e-09] [ 2.62230020e-24 4.77955923e-24 -1.39221515e-09] [-1.33784398e-23 -2.43841543e-23 7.10275188e-09] [-1.33784389e-23 -2.43841558e-23 7.10275188e-09] [ 2.61731315e-24 4.77043480e-24 -1.38955822e-09] [ 2.61731228e-24 4.77043329e-24 -1.38955822e-09] [-1.15771202e-23 -2.11010682e-23 6.14643025e-09] [-1.15771734e-23 -2.11010365e-23 6.14643025e-09] [-2.34614024e-24 -4.27615759e-24 1.24558461e-09] [-2.34611233e-24 -4.27616967e-24 1.24558461e-09] [ 2.15319621e-23 3.92451092e-23 -1.14315335e-08] [ 2.15319333e-23 3.92451198e-23 -1.14315335e-08] [-9.56642011e-24 -1.74362583e-23 5.07892456e-09] [-9.56647494e-24 -1.74362358e-23 5.07892456e-09] [ 6.20153539e-24 1.13032150e-23 -3.29246127e-09] [ 6.20155458e-24 1.13032059e-23 -3.29246127e-09] [ 2.09283202e-25 3.81454191e-25 -1.11111373e-10] [ 2.09284619e-25 3.81451736e-25 -1.11111373e-10]] stress = [5.83082060e-11 5.83082060e-11 1.37625458e-10 6.47052951e-25 1.81107206e-25 7.98959971e-27] energy per atom = -9.085431126859271 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0