element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7984', '14.708035', '0.20833241', '0.37497923', '0.48608846', '0.59719836', '0.70830978', '0.81941875', '0.93053298', '0.041666937', '1.3961313e-06', '0.88889084', '0.77776967', '0.66666141', '0.55555074', '0.44443969', '0.33332478', '0.16666759', '0.98613643', '0.54169785', '0.31944433', '0.15277869', '0.76391846', '0.94444484', '0.72221796', '0.49999694', '0.27777827', '0.1111155', '0.097226309', '0.26388994', '0.43060087', '0.65280869', '0.87502859', '0.055560244', '0.22221991', '0.38889532', '0.61110943', '0.8333284'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833241] [0. 0. 0.37497923] [0. 0. 0.48608846] [0. 0. 0.59719836] [0. 0. 0.70830978] [0. 0. 0.81941875] [0. 0. 0.93053298] [0. 0. 0.04166694] [0.33333333 0.66666667 0.98613643] [0.33333333 0.66666667 0.54169785] [0.33333333 0.66666667 0.31944433] [0.33333333 0.66666667 0.15277869] [0.33333333 0.66666667 0.76391846] [0.66666667 0.33333333 0.09722631] [0.66666667 0.33333333 0.26388994] [0.66666667 0.33333333 0.43060087] [0.66666667 0.33333333 0.65280869] [0.66666667 0.33333333 0.87502859] [0. 0. 0. ] [0. 0. 0.88889084] [0. 0. 0.77776967] [0. 0. 0.66666141] [0. 0. 0.55555074] [0. 0. 0.44443969] [0. 0. 0.33332478] [0. 0. 0.16666759] [0.33333333 0.66666667 0.94444484] [0.33333333 0.66666667 0.72221796] [0.33333333 0.66666667 0.49999694] [0.33333333 0.66666667 0.27777827] [0.33333333 0.66666667 0.1111155 ] [0.66666667 0.33333333 0.05556024] [0.66666667 0.33333333 0.22221991] [0.66666667 0.33333333 0.38889532] [0.66666667 0.33333333 0.61110943] [0.66666667 0.33333333 0.8333284 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.867]] ========================================= Step Time Energy fmax BFGS: 0 11:41:20 -104.579232 3.244572 BFGS: 1 11:41:20 -105.022022 3.229824 BFGS: 2 11:41:20 -105.497529 3.213217 BFGS: 3 11:41:20 -105.970637 3.195792 BFGS: 4 11:41:20 -106.441167 3.177477 BFGS: 5 11:41:20 -106.908940 3.158206 BFGS: 6 11:41:20 -107.373778 3.137920 BFGS: 7 11:41:20 -107.835499 3.116563 BFGS: 8 11:41:21 -108.293921 3.094084 BFGS: 9 11:41:21 -108.748855 3.070434 BFGS: 10 11:41:21 -109.200114 3.045568 BFGS: 11 11:41:21 -109.647622 3.019444 BFGS: 12 11:41:21 -110.095519 3.009475 BFGS: 13 11:41:21 -110.538388 2.980818 BFGS: 14 11:41:21 -110.976868 2.954700 BFGS: 15 11:41:21 -111.410652 2.923656 BFGS: 16 11:41:21 -111.839518 2.891020 BFGS: 17 11:41:21 -112.263259 2.856799 BFGS: 18 11:41:21 -112.681656 2.820982 BFGS: 19 11:41:21 -113.094480 2.783547 BFGS: 20 11:41:21 -113.501493 2.744464 BFGS: 21 11:41:21 -113.902448 2.703697 BFGS: 22 11:41:21 -114.297091 2.661206 BFGS: 23 11:41:21 -114.685162 2.616950 BFGS: 24 11:41:21 -115.066392 2.570882 BFGS: 25 11:41:21 -115.440505 2.522956 BFGS: 26 11:41:21 -115.807218 2.473126 BFGS: 27 11:41:21 -116.166242 2.421340 BFGS: 28 11:41:21 -116.517281 2.367733 BFGS: 29 11:41:21 -116.860072 2.312259 BFGS: 30 11:41:21 -117.194253 2.254311 BFGS: 31 11:41:21 -117.519508 2.194204 BFGS: 32 11:41:21 -117.835508 2.131882 BFGS: 33 11:41:21 -118.141916 2.067290 BFGS: 34 11:41:21 -118.438388 2.000372 BFGS: 35 11:41:21 -118.724571 1.931072 BFGS: 36 11:41:22 -119.000101 1.859332 BFGS: 37 11:41:22 -119.264611 1.785094 BFGS: 38 11:41:22 -119.517866 1.710418 BFGS: 39 11:41:22 -119.759530 1.631286 BFGS: 40 11:41:22 -119.988999 1.549306 BFGS: 41 11:41:22 -120.205885 1.464548 BFGS: 42 11:41:22 -120.409781 1.376991 BFGS: 43 11:41:22 -120.600270 1.286589 BFGS: 44 11:41:22 -120.776928 1.193291 BFGS: 45 11:41:22 -120.939325 1.097048 BFGS: 46 11:41:22 -121.087023 0.997814 BFGS: 47 11:41:22 -121.219584 0.895549 BFGS: 48 11:41:22 -121.336567 0.790404 BFGS: 49 11:41:22 -121.437621 0.682233 BFGS: 50 11:41:22 -121.522232 0.570773 BFGS: 51 11:41:22 -121.589965 0.456287 BFGS: 52 11:41:22 -121.640424 0.338909 BFGS: 53 11:41:22 -121.673271 0.218936 BFGS: 54 11:41:22 -121.688311 0.097188 BFGS: 55 11:41:22 -121.689448 0.054347 BFGS: 56 11:41:22 -121.689529 0.054307 BFGS: 57 11:41:22 -121.691786 0.092397 BFGS: 58 11:41:22 -121.703136 0.128382 BFGS: 59 11:41:22 -121.713198 0.225895 BFGS: 60 11:41:22 -121.724944 0.214419 BFGS: 61 11:41:22 -121.737351 0.214000 BFGS: 62 11:41:22 -121.757040 0.264295 BFGS: 63 11:41:23 -121.778388 0.301842 BFGS: 64 11:41:23 -121.802784 0.341581 BFGS: 65 11:41:23 -121.830013 0.381610 BFGS: 66 11:41:23 -121.860079 0.421218 BFGS: 67 11:41:23 -121.893049 0.461018 BFGS: 68 11:41:23 -121.928890 0.501054 BFGS: 69 11:41:23 -121.967599 0.541420 BFGS: 70 11:41:23 -122.009158 0.581754 BFGS: 71 11:41:23 -122.053577 0.622911 BFGS: 72 11:41:23 -122.100817 0.664106 BFGS: 73 11:41:23 -122.150905 0.705138 BFGS: 74 11:41:23 -122.203882 0.746715 BFGS: 75 11:41:23 -122.259701 0.788580 BFGS: 76 11:41:23 -122.318362 0.830709 BFGS: 77 11:41:24 -122.379908 0.873634 BFGS: 78 11:41:24 -122.444308 0.916315 BFGS: 79 11:41:24 -122.511591 0.959460 BFGS: 80 11:41:24 -122.581738 1.002946 BFGS: 81 11:41:24 -122.654749 1.046770 BFGS: 82 11:41:24 -122.730615 1.090895 BFGS: 83 11:41:24 -122.809367 1.135381 BFGS: 84 11:41:24 -122.891008 1.180223 BFGS: 85 11:41:24 -122.975548 1.225431 BFGS: 86 11:41:24 -123.062997 1.271010 BFGS: 87 11:41:24 -123.153365 1.316969 BFGS: 88 11:41:25 -123.246663 1.363314 BFGS: 89 11:41:25 -123.342917 1.410602 BFGS: 90 11:41:25 -123.442107 1.458280 BFGS: 91 11:41:25 -123.544407 1.508076 BFGS: 92 11:41:25 -123.649509 1.556092 BFGS: 93 11:41:25 -123.757905 1.604694 BFGS: 94 11:41:25 -123.869286 1.653544 BFGS: 95 11:41:25 -123.983833 1.705040 BFGS: 96 11:41:25 -124.101177 1.754783 BFGS: 97 11:41:25 -124.221930 1.805738 BFGS: 98 11:41:25 -124.345724 1.856984 BFGS: 99 11:41:25 -124.472675 1.908201 BFGS: 100 11:41:25 -124.602871 1.959913 BFGS: 101 11:41:25 -124.736264 2.012083 BFGS: 102 11:41:26 -124.872903 2.064767 BFGS: 103 11:41:26 -125.012823 2.117982 BFGS: 104 11:41:26 -125.156069 2.171746 BFGS: 105 11:41:26 -125.302686 2.226073 BFGS: 106 11:41:26 -125.452728 2.280979 BFGS: 107 11:41:26 -125.606252 2.336483 BFGS: 108 11:41:26 -125.763325 2.392604 BFGS: 109 11:41:26 -125.924020 2.449363 BFGS: 110 11:41:26 -126.088421 2.506784 BFGS: 111 11:41:26 -126.256625 2.564894 BFGS: 112 11:41:26 -126.428744 2.623725 BFGS: 113 11:41:26 -126.604908 2.683494 BFGS: 114 11:41:26 -126.785279 2.744051 BFGS: 115 11:41:27 -126.970030 2.805268 BFGS: 116 11:41:27 -127.159383 2.867570 BFGS: 117 11:41:27 -127.353629 2.930877 BFGS: 118 11:41:27 -127.553056 2.995063 BFGS: 119 11:41:27 -127.758026 3.060362 BFGS: 120 11:41:27 -127.969052 3.127275 BFGS: 121 11:41:27 -128.186799 3.195848 BFGS: 122 11:41:27 -128.412020 3.266650 BFGS: 123 11:41:27 -128.645749 3.338197 BFGS: 124 11:41:27 -128.889178 3.412536 BFGS: 125 11:41:27 -129.144193 3.488691 BFGS: 126 11:41:28 -129.413000 3.568036 BFGS: 127 11:41:28 -129.698917 3.651195 BFGS: 128 11:41:28 -130.006445 3.739564 BFGS: 129 11:41:28 -130.342001 3.833862 BFGS: 130 11:41:28 -130.714413 3.936059 BFGS: 131 11:41:28 -131.136005 4.048834 BFGS: 132 11:41:28 -131.623013 4.175344 BFGS: 133 11:41:28 -132.194661 4.320592 BFGS: 134 11:41:28 -132.769223 4.465304 BFGS: 135 11:41:28 -133.144376 4.577386 BFGS: 136 11:41:29 -133.535565 4.683194 BFGS: 137 11:41:29 -133.935439 4.782687 BFGS: 138 11:41:29 -134.341662 4.876605 BFGS: 139 11:41:29 -134.752896 4.964231 BFGS: 140 11:41:29 -135.168148 5.045985 BFGS: 141 11:41:29 -135.586684 5.122168 BFGS: 142 11:41:29 -136.007510 5.188973 BFGS: 143 11:41:29 -136.430303 5.250177 BFGS: 144 11:41:29 -136.854839 5.302440 BFGS: 145 11:41:29 -137.281226 5.348963 BFGS: 146 11:41:29 -137.709988 5.389363 BFGS: 147 11:41:29 -138.142554 5.427495 BFGS: 148 11:41:30 -138.577943 5.459531 BFGS: 149 11:41:30 -139.018567 5.488771 BFGS: 150 11:41:30 -139.450541 5.513918 BFGS: 151 11:41:30 -139.863712 5.536027 BFGS: 152 11:41:30 -140.261079 5.555903 BFGS: 153 11:41:30 -140.645148 5.576973 BFGS: 154 11:41:30 -141.017955 5.594278 BFGS: 155 11:41:30 -141.381217 5.610898 BFGS: 156 11:41:30 -141.736330 5.626226 BFGS: 157 11:41:30 -142.084525 5.639877 BFGS: 158 11:41:30 -142.426856 5.652535 BFGS: 159 11:41:30 -142.764213 5.664156 BFGS: 160 11:41:30 -143.097348 5.674662 BFGS: 161 11:41:30 -143.426886 5.684037 BFGS: 162 11:41:30 -143.753368 5.694459 BFGS: 163 11:41:31 -144.077094 5.701799 BFGS: 164 11:41:31 -144.398543 5.710040 BFGS: 165 11:41:31 -144.718168 5.713651 BFGS: 166 11:41:31 -145.036111 5.716654 BFGS: 167 11:41:31 -145.352485 5.715937 BFGS: 168 11:41:31 -145.667498 5.715840 BFGS: 169 11:41:31 -145.981246 5.713334 BFGS: 170 11:41:31 -146.293765 5.705987 BFGS: 171 11:41:31 -146.605268 5.696525 BFGS: 172 11:41:31 -146.915826 5.684433 BFGS: 173 11:41:31 -147.225540 5.670770 BFGS: 174 11:41:31 -147.534453 5.653686 BFGS: 175 11:41:31 -147.842600 5.634016 BFGS: 176 11:41:31 -148.150012 5.611712 BFGS: 177 11:41:31 -148.456705 5.586819 BFGS: 178 11:41:31 -148.762677 5.558993 BFGS: 179 11:41:31 -149.067993 5.529426 BFGS: 180 11:41:31 -149.372577 5.498317 BFGS: 181 11:41:31 -149.676348 5.462229 BFGS: 182 11:41:31 -149.979387 5.425125 BFGS: 183 11:41:31 -150.281705 5.383252 BFGS: 184 11:41:31 -150.583199 5.340709 BFGS: 185 11:41:31 -150.883795 5.294465 BFGS: 186 11:41:31 -151.183539 5.243982 BFGS: 187 11:41:31 -151.482437 5.190509 BFGS: 188 11:41:31 -151.780833 5.141800 BFGS: 189 11:41:31 -152.078599 5.082586 BFGS: 190 11:41:31 -152.375825 5.024855 BFGS: 191 11:41:32 -152.672641 4.960745 BFGS: 192 11:41:32 -152.968930 4.894152 BFGS: 193 11:41:32 -153.264857 4.823930 BFGS: 194 11:41:32 -153.560736 4.753425 BFGS: 195 11:41:32 -153.856535 4.677814 BFGS: 196 11:41:32 -154.152621 4.683900 BFGS: 197 11:41:32 -154.448916 4.729839 BFGS: 198 11:41:32 -154.745767 4.776753 BFGS: 199 11:41:32 -155.043379 4.822363 BFGS: 200 11:41:32 -155.341953 4.866744 BFGS: 201 11:41:32 -155.641539 4.911878 BFGS: 202 11:41:32 -155.942210 4.957461 BFGS: 203 11:41:32 -156.244069 5.004004 BFGS: 204 11:41:32 -156.547289 5.050098 BFGS: 205 11:41:32 -156.852008 5.096693 BFGS: 206 11:41:32 -157.158352 5.143100 BFGS: 207 11:41:32 -157.466267 5.189471 BFGS: 208 11:41:32 -157.776084 5.236044 BFGS: 209 11:41:32 -158.087938 5.282823 BFGS: 210 11:41:32 -158.402000 5.330247 BFGS: 211 11:41:32 -158.718436 5.377913 BFGS: 212 11:41:32 -159.037445 5.425845 BFGS: 213 11:41:32 -159.359234 5.474353 BFGS: 214 11:41:32 -159.684024 5.522437 BFGS: 215 11:41:32 -160.012065 5.570886 BFGS: 216 11:41:32 -160.343595 5.619644 BFGS: 217 11:41:32 -160.678648 5.668558 BFGS: 218 11:41:32 -161.017728 5.718118 BFGS: 219 11:41:32 -161.361216 5.767957 BFGS: 220 11:41:32 -161.709437 5.817655 BFGS: 221 11:41:32 -162.062756 5.867606 BFGS: 222 11:41:33 -162.421642 5.919580 BFGS: 223 11:41:33 -162.786348 5.971683 BFGS: 224 11:41:33 -163.156774 6.022563 BFGS: 225 11:41:33 -163.533882 6.073097 BFGS: 226 11:41:33 -163.918188 6.123799 BFGS: 227 11:41:33 -164.309578 6.174693 BFGS: 228 11:41:33 -164.709259 6.226901 BFGS: 229 11:41:33 -165.117031 6.277582 BFGS: 230 11:41:33 -165.533985 6.328455 BFGS: 231 11:41:33 -165.960383 6.378792 BFGS: 232 11:41:33 -166.397001 6.428511 BFGS: 233 11:41:33 -166.843859 6.477582 BFGS: 234 11:41:33 -167.302101 6.526363 BFGS: 235 11:41:33 -167.770605 6.573790 BFGS: 236 11:41:33 -168.251368 6.621049 BFGS: 237 11:41:33 -168.741468 6.666323 BFGS: 238 11:41:33 -169.244398 6.710922 BFGS: 239 11:41:33 -169.758908 6.753996 BFGS: 240 11:41:33 -170.287352 6.796611 BFGS: 241 11:41:33 -170.828654 6.836827 BFGS: 242 11:41:33 -171.383667 6.875464 BFGS: 243 11:41:33 -171.952333 6.912661 BFGS: 244 11:41:33 -172.533256 6.947479 BFGS: 245 11:41:33 -173.110380 6.979949 BFGS: 246 11:41:33 -173.685331 7.008980 BFGS: 247 11:41:33 -174.261756 7.035764 BFGS: 248 11:41:34 -174.849388 7.060366 BFGS: 249 11:41:34 -175.460749 7.085343 BFGS: 250 11:41:34 -176.130460 7.470123 BFGS: 251 11:41:34 -176.864297 7.951226 BFGS: 252 11:41:34 -177.684032 8.408654 BFGS: 253 11:41:34 -178.634502 8.859039 BFGS: 254 11:41:34 -179.608963 9.213830 BFGS: 255 11:41:34 -180.556022 9.475205 BFGS: 256 11:41:34 -181.501212 9.671486 BFGS: 257 11:41:34 -182.440163 9.820552 BFGS: 258 11:41:34 -183.382722 9.931033 BFGS: 259 11:41:34 -184.325697 10.016634 BFGS: 260 11:41:34 -185.272554 10.074877 BFGS: 261 11:41:34 -186.220943 10.120296 BFGS: 262 11:41:34 -187.172226 10.152177 BFGS: 263 11:41:34 -188.125130 10.177029 BFGS: 264 11:41:34 -189.079866 10.194287 BFGS: 265 11:41:34 -190.035718 10.204097 BFGS: 266 11:41:34 -190.992631 10.209352 BFGS: 267 11:41:34 -191.950947 10.207508 BFGS: 268 11:41:34 -192.909960 10.205157 BFGS: 269 11:41:34 -193.869614 10.201123 BFGS: 270 11:41:34 -194.830206 10.194499 BFGS: 271 11:41:34 -195.791539 10.186285 BFGS: 272 11:41:35 -196.753803 10.176179 BFGS: 273 11:41:35 -197.716981 10.165507 BFGS: 274 11:41:35 -198.681211 10.153973 BFGS: 275 11:41:35 -199.646634 10.140787 BFGS: 276 11:41:35 -200.613292 10.127314 BFGS: 277 11:41:35 -201.581355 10.113981 BFGS: 278 11:41:35 -202.550918 10.100228 BFGS: 279 11:41:35 -203.522051 10.084606 BFGS: 280 11:41:35 -204.494614 10.069422 BFGS: 281 11:41:35 -205.468656 10.053973 BFGS: 282 11:41:35 -206.444387 10.032458 BFGS: 283 11:41:35 -207.421014 10.016526 BFGS: 284 11:41:35 -208.399100 9.998391 BFGS: 285 11:41:35 -209.379151 9.978500 BFGS: 286 11:41:35 -210.358408 9.956904 BFGS: 287 11:41:35 -211.339647 9.930265 BFGS: 288 11:41:35 -212.322293 9.902501 BFGS: 289 11:41:35 -213.307142 9.869984 BFGS: 290 11:41:35 -214.294210 9.832091 BFGS: 291 11:41:36 -215.283992 9.790692 BFGS: 292 11:41:36 -216.276787 9.744014 BFGS: 293 11:41:36 -217.272998 9.696750 BFGS: 294 11:41:36 -218.272966 9.645203 BFGS: 295 11:41:36 -219.276370 9.591144 BFGS: 296 11:41:36 -220.283288 9.534870 BFGS: 297 11:41:36 -221.293855 9.477730 BFGS: 298 11:41:36 -222.307958 9.417391 BFGS: 299 11:41:36 -223.325547 9.351957 BFGS: 300 11:41:36 -224.345626 9.289706 BFGS: 301 11:41:36 -225.368453 9.227471 BFGS: 302 11:41:36 -226.393656 9.166700 BFGS: 303 11:41:36 -227.422109 9.205335 BFGS: 304 11:41:36 -228.451777 9.285418 BFGS: 305 11:41:36 -229.484024 9.364127 BFGS: 306 11:41:36 -230.518369 9.444072 BFGS: 307 11:41:36 -231.554088 9.526616 BFGS: 308 11:41:36 -232.591473 9.616544 BFGS: 309 11:41:36 -233.630336 9.697806 BFGS: 310 11:41:36 -234.670451 9.781103 BFGS: 311 11:41:36 -235.711865 9.862622 BFGS: 312 11:41:37 -236.754559 9.943988 BFGS: 313 11:41:37 -237.798599 10.024376 BFGS: 314 11:41:37 -238.843121 10.103379 BFGS: 315 11:41:37 -239.888841 10.178617 BFGS: 316 11:41:37 -240.935318 10.251097 BFGS: 317 11:41:37 -241.982492 10.314941 BFGS: 318 11:41:37 -243.029227 10.377268 BFGS: 319 11:41:37 -244.076207 10.430649 BFGS: 320 11:41:37 -245.122890 10.480130 BFGS: 321 11:41:37 -246.169534 10.520253 BFGS: 322 11:41:37 -247.215545 10.553360 BFGS: 323 11:41:37 -248.261271 10.577718 BFGS: 324 11:41:37 -249.307152 10.595867 BFGS: 325 11:41:37 -250.353697 10.607379 BFGS: 326 11:41:37 -251.401231 10.614387 BFGS: 327 11:41:37 -252.450550 10.617339 BFGS: 328 11:41:37 -253.502062 10.617309 BFGS: 329 11:41:38 -254.556400 10.615086 BFGS: 330 11:41:38 -255.613233 10.611707 BFGS: 331 11:41:38 -256.663207 10.605137 BFGS: 332 11:41:38 -257.698596 10.595492 BFGS: 333 11:41:38 -258.727707 10.579050 BFGS: 334 11:41:38 -259.760334 10.555411 BFGS: 335 11:41:38 -260.808307 10.519251 BFGS: 336 11:41:38 -261.860954 10.473917 BFGS: 337 11:41:38 -262.911578 10.412209 BFGS: 338 11:41:38 -263.962562 10.341706 BFGS: 339 11:41:38 -265.015350 10.263848 BFGS: 340 11:41:38 -266.071808 10.182216 BFGS: 341 11:41:38 -267.132360 10.097484 BFGS: 342 11:41:38 -268.196944 10.011054 BFGS: 343 11:41:38 -269.265384 9.922115 BFGS: 344 11:41:38 -270.337472 9.842055 BFGS: 345 11:41:38 -271.411324 9.744366 BFGS: 346 11:41:38 -272.487652 9.636613 BFGS: 347 11:41:39 -273.566293 9.516954 BFGS: 348 11:41:39 -274.645814 9.382047 BFGS: 349 11:41:39 -275.726762 9.226720 BFGS: 350 11:41:39 -276.809293 9.050700 BFGS: 351 11:41:39 -277.893368 8.850647 BFGS: 352 11:41:39 -278.978728 8.611815 BFGS: 353 11:41:39 -280.065846 8.335260 BFGS: 354 11:41:39 -281.153233 8.015591 BFGS: 355 11:41:39 -282.240666 7.724689 BFGS: 356 11:41:39 -283.325022 7.401588 BFGS: 357 11:41:39 -284.402356 7.037897 BFGS: 358 11:41:39 -285.468020 6.626317 BFGS: 359 11:41:39 -286.515598 6.162649 BFGS: 360 11:41:39 -287.497581 5.644930 BFGS: 361 11:41:39 -288.397828 5.077581 BFGS: 362 11:41:39 -289.215068 4.461807 BFGS: 363 11:41:39 -289.951212 3.771465 BFGS: 364 11:41:39 -290.614805 3.632959 BFGS: 365 11:41:39 -291.218460 3.658228 BFGS: 366 11:41:39 -291.780288 3.651330 BFGS: 367 11:41:39 -292.260569 3.597737 BFGS: 368 11:41:40 -292.642858 3.497398 BFGS: 369 11:41:40 -292.981728 3.343645 BFGS: 370 11:41:40 -293.313574 3.123902 BFGS: 371 11:41:40 -293.670705 2.805396 BFGS: 372 11:41:40 -294.073192 2.345943 BFGS: 373 11:41:40 -294.377852 2.198429 BFGS: 374 11:41:40 -294.632595 2.438163 BFGS: 375 11:41:40 -294.845621 2.529377 BFGS: 376 11:41:40 -295.021332 2.478460 BFGS: 377 11:41:40 -295.171626 2.280937 BFGS: 378 11:41:40 -295.321657 1.878768 BFGS: 379 11:41:40 -295.474836 1.696932 BFGS: 380 11:41:40 -295.619137 1.649520 BFGS: 381 11:41:40 -295.758368 1.489935 BFGS: 382 11:41:40 -295.885764 1.288506 BFGS: 383 11:41:40 -295.988137 1.076117 BFGS: 384 11:41:40 -296.067176 0.836949 BFGS: 385 11:41:40 -296.132740 0.821192 BFGS: 386 11:41:40 -296.191659 0.759520 BFGS: 387 11:41:41 -296.249023 0.903940 BFGS: 388 11:41:41 -296.293555 0.982282 BFGS: 389 11:41:41 -296.343803 1.000990 BFGS: 390 11:41:41 -296.393154 0.979216 BFGS: 391 11:41:41 -296.448254 0.985790 BFGS: 392 11:41:41 -296.498311 1.103203 BFGS: 393 11:41:41 -296.543726 1.315578 BFGS: 394 11:41:41 -296.590457 1.606402 BFGS: 395 11:41:41 -296.661552 1.904036 BFGS: 396 11:41:41 -296.768700 2.249157 BFGS: 397 11:41:41 -296.919344 2.650656 BFGS: 398 11:41:42 -297.119992 3.095231 BFGS: 399 11:41:42 -297.373139 3.551291 BFGS: 400 11:41:42 -297.677126 3.979257 BFGS: 401 11:41:42 -298.026408 4.337079 BFGS: 402 11:41:42 -298.412608 4.586840 BFGS: 403 11:41:42 -298.825534 4.692447 BFGS: 404 11:41:42 -299.254960 4.631124 BFGS: 405 11:41:42 -299.660996 4.341025 BFGS: 406 11:41:42 -300.031654 3.828740 BFGS: 407 11:41:42 -300.394409 3.223910 BFGS: 408 11:41:42 -300.747175 2.931777 BFGS: 409 11:41:42 -301.043216 2.554001 BFGS: 410 11:41:42 -301.291161 2.103154 BFGS: 411 11:41:42 -301.505325 1.707394 BFGS: 412 11:41:42 -301.699718 1.544230 BFGS: 413 11:41:43 -301.883346 1.593189 BFGS: 414 11:41:43 -302.051008 1.742610 BFGS: 415 11:41:43 -302.206905 1.599512 BFGS: 416 11:41:43 -302.351889 1.559040 BFGS: 417 11:41:43 -302.461019 2.122220 BFGS: 418 11:41:43 -302.565564 2.289481 BFGS: 419 11:41:43 -302.673046 2.112028 BFGS: 420 11:41:43 -302.775659 1.705550 BFGS: 421 11:41:43 -302.863930 1.762690 BFGS: 422 11:41:43 -302.937061 2.176270 BFGS: 423 11:41:43 -303.002690 2.645726 BFGS: 424 11:41:43 -303.069924 3.186753 BFGS: 425 11:41:43 -303.139381 3.761355 BFGS: 426 11:41:43 -303.200966 4.241825 BFGS: 427 11:41:43 -303.458604 4.834765 BFGS: 428 11:41:43 -303.761028 5.466726 BFGS: 429 11:41:43 -304.120113 5.943070 BFGS: 430 11:41:43 -304.587689 6.471321 BFGS: 431 11:41:43 -305.051274 6.864508 BFGS: 432 11:41:43 -305.499786 7.112686 BFGS: 433 11:41:43 -305.924439 7.195142 BFGS: 434 11:41:43 -306.329703 7.100162 BFGS: 435 11:41:43 -306.731856 7.094056 BFGS: 436 11:41:43 -307.140151 7.643315 BFGS: 437 11:41:43 -307.534007 8.097392 BFGS: 438 11:41:44 -307.924188 8.460877 BFGS: 439 11:41:44 -308.315140 8.725526 BFGS: 440 11:41:44 -308.710584 8.900101 BFGS: 441 11:41:44 -309.113294 8.982978 BFGS: 442 11:41:44 -309.525214 8.982377 BFGS: 443 11:41:44 -309.947624 8.903878 BFGS: 444 11:41:44 -310.381263 8.764471 BFGS: 445 11:41:44 -310.825653 8.557195 BFGS: 446 11:41:44 -311.281762 8.296297 BFGS: 447 11:41:44 -311.751677 7.985100 BFGS: 448 11:41:44 -312.239158 7.641169 BFGS: 449 11:41:44 -312.750213 7.259731 BFGS: 450 11:41:44 -313.291067 7.682153 BFGS: 451 11:41:44 -313.867679 8.169296 BFGS: 452 11:41:44 -314.482879 8.699090 BFGS: 453 11:41:44 -315.135704 9.247900 BFGS: 454 11:41:44 -315.821947 9.790890 BFGS: 455 11:41:44 -316.513063 10.277175 BFGS: 456 11:41:44 -317.196498 10.666231 BFGS: 457 11:41:44 -317.879251 10.942603 BFGS: 458 11:41:45 -318.566668 11.090637 BFGS: 459 11:41:45 -319.263498 11.100040 BFGS: 460 11:41:45 -319.973973 10.975443 BFGS: 461 11:41:45 -320.697874 10.698941 BFGS: 462 11:41:45 -321.438185 10.288095 BFGS: 463 11:41:45 -322.191714 9.801685 BFGS: 464 11:41:45 -322.955482 9.486156 BFGS: 465 11:41:45 -323.725353 9.001676 BFGS: 466 11:41:45 -324.496543 8.326848 BFGS: 467 11:41:45 -325.265487 7.416398 BFGS: 468 11:41:46 -326.030588 6.201437 BFGS: 469 11:41:46 -326.797182 5.504818 BFGS: 470 11:41:46 -327.591522 7.013919 BFGS: 471 11:41:46 -328.163274 8.290948 BFGS: 472 11:41:46 -328.665331 9.233426 BFGS: 473 11:41:46 -329.154743 9.930611 BFGS: 474 11:41:46 -329.648279 10.453624 BFGS: 475 11:41:46 -330.153187 10.841484 BFGS: 476 11:41:46 -330.638336 11.096409 BFGS: 477 11:41:46 -331.114017 11.252708 BFGS: 478 11:41:46 -331.588358 11.338602 BFGS: 479 11:41:46 -332.065732 11.357476 BFGS: 480 11:41:46 -332.548493 11.304102 BFGS: 481 11:41:46 -333.037060 11.154740 BFGS: 482 11:41:46 -333.530697 10.881158 BFGS: 483 11:41:47 -334.027888 10.446765 BFGS: 484 11:41:47 -334.526789 9.810118 BFGS: 485 11:41:47 -335.026533 8.919732 BFGS: 486 11:41:47 -335.528970 7.707405 BFGS: 487 11:41:47 -336.027667 6.692303 BFGS: 488 11:41:47 -336.502628 6.232751 BFGS: 489 11:41:47 -336.919128 5.452947 BFGS: 490 11:41:47 -337.238510 4.631541 BFGS: 491 11:41:47 -337.495301 3.948517 BFGS: 492 11:41:47 -337.703081 3.608263 BFGS: 493 11:41:47 -337.862782 3.619672 BFGS: 494 11:41:47 -337.998725 3.836406 BFGS: 495 11:41:47 -338.130713 3.908790 BFGS: 496 11:41:47 -338.254387 3.756603 BFGS: 497 11:41:47 -338.446555 3.271429 BFGS: 498 11:41:47 -338.607027 2.798231 BFGS: 499 11:41:47 -338.735457 2.442874 BFGS: 500 11:41:47 -338.860508 2.586032 BFGS: 501 11:41:48 -338.987390 2.603704 BFGS: 502 11:41:48 -339.118238 2.480260 BFGS: 503 11:41:48 -339.254650 2.215699 BFGS: 504 11:41:48 -339.399214 1.793839 BFGS: 505 11:41:48 -339.556532 1.720830 BFGS: 506 11:41:48 -339.724649 1.581758 BFGS: 507 11:41:48 -339.856119 1.427215 BFGS: 508 11:41:48 -339.978629 1.077263 BFGS: 509 11:41:48 -340.038296 0.878316 BFGS: 510 11:41:48 -340.080208 0.816992 BFGS: 511 11:41:48 -340.117921 0.761077 BFGS: 512 11:41:48 -340.161920 0.691587 BFGS: 513 11:41:48 -340.205379 0.741594 BFGS: 514 11:41:48 -340.250978 0.703661 BFGS: 515 11:41:48 -340.301748 0.530960 BFGS: 516 11:41:48 -340.329202 0.585178 BFGS: 517 11:41:48 -340.347522 0.558985 BFGS: 518 11:41:48 -340.359266 0.564678 BFGS: 519 11:41:48 -340.374417 0.490977 BFGS: 520 11:41:48 -340.390372 0.407305 BFGS: 521 11:41:49 -340.405183 0.422412 BFGS: 522 11:41:49 -340.416560 0.441659 BFGS: 523 11:41:49 -340.427012 0.433114 BFGS: 524 11:41:49 -340.436596 0.399149 BFGS: 525 11:41:49 -340.448284 0.322436 BFGS: 526 11:41:49 -340.457344 0.288463 BFGS: 527 11:41:49 -340.467514 0.269497 BFGS: 528 11:41:49 -340.474556 0.265446 BFGS: 529 11:41:49 -340.485700 0.330153 BFGS: 530 11:41:49 -340.495975 0.366268 BFGS: 531 11:41:50 -340.508693 0.354415 BFGS: 532 11:41:50 -340.518450 0.275620 BFGS: 533 11:41:50 -340.524898 0.191368 BFGS: 534 11:41:50 -340.528046 0.152166 BFGS: 535 11:41:50 -340.529963 0.125564 BFGS: 536 11:41:50 -340.531143 0.135736 BFGS: 537 11:41:50 -340.531860 0.127978 BFGS: 538 11:41:50 -340.532229 0.123205 BFGS: 539 11:41:51 -340.532506 0.108601 BFGS: 540 11:41:51 -340.532808 0.102095 BFGS: 541 11:41:51 -340.533206 0.112360 BFGS: 542 11:41:51 -340.533598 0.106227 BFGS: 543 11:41:51 -340.533898 0.096848 BFGS: 544 11:41:51 -340.534088 0.094977 BFGS: 545 11:41:51 -340.534258 0.094587 BFGS: 546 11:41:51 -340.534457 0.096823 BFGS: 547 11:41:52 -340.534716 0.110220 BFGS: 548 11:41:52 -340.534975 0.115147 BFGS: 549 11:41:52 -340.535196 0.119932 BFGS: 550 11:41:52 -340.535369 0.123271 BFGS: 551 11:41:52 -340.535505 0.122906 BFGS: 552 11:41:52 -340.535601 0.120387 BFGS: 553 11:41:52 -340.535663 0.118445 BFGS: 554 11:41:52 -340.535704 0.117960 BFGS: 555 11:41:52 -340.535740 0.118992 BFGS: 556 11:41:53 -340.535776 0.121129 BFGS: 557 11:41:53 -340.535814 0.123926 BFGS: 558 11:41:53 -340.535847 0.125957 BFGS: 559 11:41:53 -340.535875 0.126717 BFGS: 560 11:41:53 -340.535904 0.126414 BFGS: 561 11:41:53 -340.535937 0.125569 BFGS: 562 11:41:53 -340.535968 0.124796 BFGS: 563 11:41:53 -340.535989 0.124794 BFGS: 564 11:41:53 -340.536002 0.125226 BFGS: 565 11:41:53 -340.536010 0.126656 BFGS: 566 11:41:53 -340.536018 0.126439 BFGS: 567 11:41:53 -340.536029 0.126261 BFGS: 568 11:41:54 -340.536040 0.126058 BFGS: 569 11:41:54 -340.536051 0.125471 BFGS: 570 11:41:54 -340.536057 0.124673 BFGS: 571 11:41:54 -340.536060 0.123983 BFGS: 572 11:41:54 -340.536061 0.123538 BFGS: 573 11:41:54 -340.536062 0.123235 BFGS: 574 11:41:54 -340.536063 0.123155 BFGS: 575 11:41:54 -340.536064 0.123260 BFGS: 576 11:41:54 -340.536064 0.123450 BFGS: 577 11:41:54 -340.536064 0.123669 BFGS: 578 11:41:54 -340.536064 0.123824 BFGS: 579 11:41:55 -340.536064 0.123971 BFGS: 580 11:41:55 -340.536064 0.124026 BFGS: 581 11:41:55 -340.536065 0.124048 BFGS: 582 11:41:55 -340.536065 0.124037 BFGS: 583 11:41:55 -340.536065 0.124010 BFGS: 584 11:41:55 -340.536065 0.124007 BFGS: 585 11:41:55 -340.536065 0.123999 BFGS: 586 11:41:55 -340.536065 0.123998 BFGS: 587 11:41:55 -340.536065 0.123996 BFGS: 588 11:41:55 -340.536065 0.123994 BFGS: 589 11:41:55 -340.536065 0.123988 BFGS: 590 11:41:56 -340.536065 0.123977 BFGS: 591 11:41:56 -340.536065 0.123955 BFGS: 592 11:41:56 -340.536065 0.123921 BFGS: 593 11:41:56 -340.536065 0.123866 BFGS: 594 11:41:56 -340.536065 0.123784 BFGS: 595 11:41:56 -340.536066 0.123662 BFGS: 596 11:41:56 -340.536069 0.123483 BFGS: 597 11:41:56 -340.536075 0.123218 BFGS: 598 11:41:56 -340.536091 0.122810 BFGS: 599 11:41:56 -340.536133 0.122128 BFGS: 600 11:41:56 -340.536241 0.125580 BFGS: 601 11:41:56 -340.536513 0.135166 BFGS: 602 11:41:57 -340.537187 0.154747 BFGS: 603 11:41:57 -340.538722 0.184336 BFGS: 604 11:41:57 -340.541518 0.196407 BFGS: 605 11:41:57 -340.544533 0.167454 BFGS: 606 11:41:57 -340.547331 0.104618 BFGS: 607 11:41:57 -340.548155 0.058095 BFGS: 608 11:41:57 -340.548274 0.055222 BFGS: 609 11:41:57 -340.548316 0.054261 BFGS: 610 11:41:57 -340.548337 0.055236 BFGS: 611 11:41:57 -340.548346 0.056304 BFGS: 612 11:41:57 -340.548354 0.058943 BFGS: 613 11:41:58 -340.548356 0.059379 BFGS: 614 11:41:58 -340.548366 0.060428 BFGS: 615 11:41:58 -340.548381 0.060925 BFGS: 616 11:41:58 -340.548426 0.060827 BFGS: 617 11:41:58 -340.548528 0.058592 BFGS: 618 11:41:58 -340.548753 0.051862 BFGS: 619 11:41:58 -340.549124 0.045372 BFGS: 620 11:41:58 -340.549489 0.028647 BFGS: 621 11:41:59 -340.549645 0.011176 BFGS: 622 11:41:59 -340.549668 0.001956 BFGS: 623 11:41:59 -340.549669 0.000456 BFGS: 624 11:41:59 -340.549669 0.000129 BFGS: 625 11:41:59 -340.549669 0.000052 BFGS: 626 11:41:59 -340.549669 0.000008 BFGS: 627 11:41:59 -340.549669 0.000001 BFGS: 628 11:41:59 -340.549669 0.000001 BFGS: 629 11:41:59 -340.549669 0.000000 BFGS: 630 11:41:59 -340.549669 0.000000 BFGS: 631 11:41:59 -340.549669 0.000000 BFGS: 632 11:41:59 -340.549669 0.000000 BFGS: 633 11:41:59 -340.549669 0.000000 Minimization converged after 633 steps. Maximum force component: 1.4203579263395239e-08 eV/Angstrom Maximum stress component: 2.3846315896346363e-10 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 = [[1.50631886e-29 2.80259836e-29 2.23404171e-01] [0.00000000e+00 0.00000000e+00 3.45797516e-01] [0.00000000e+00 0.00000000e+00 4.67857577e-01] [5.79744351e-29 1.16415624e-28 5.91708001e-01] [0.00000000e+00 0.00000000e+00 7.18945617e-01] [0.00000000e+00 0.00000000e+00 8.46729075e-01] [8.11033954e-31 8.62337957e-30 9.73953426e-01] [0.00000000e+00 0.00000000e+00 9.91143994e-02] [3.33333333e-01 6.66666667e-01 8.23894607e-02] [3.33333333e-01 6.66666667e-01 4.93965928e-01] [3.33333333e-01 6.66666667e-01 3.33268094e-01] [3.33333333e-01 6.66666667e-01 2.06942126e-01] [3.33333333e-01 6.66666667e-01 7.35607619e-01] [6.66666667e-01 3.33333333e-01 1.16853608e-01] [6.66666667e-01 3.33333333e-01 2.40959304e-01] [6.66666667e-01 3.33333333e-01 3.66191249e-01] [6.66666667e-01 3.33333333e-01 7.02187877e-01] [6.66666667e-01 3.33333333e-01 9.94920875e-01] [0.00000000e+00 0.00000000e+00 3.49375578e-02] [4.90091817e-30 0.00000000e+00 9.10302511e-01] [0.00000000e+00 0.00000000e+00 7.84122882e-01] [0.00000000e+00 0.00000000e+00 6.54010330e-01] [0.00000000e+00 0.00000000e+00 5.28778033e-01] [9.90406051e-30 2.15584489e-29 4.05229477e-01] [0.00000000e+00 0.00000000e+00 2.84801282e-01] [2.76845966e-30 4.31168979e-30 1.61344054e-01] [3.33333333e-01 6.66666667e-01 9.47054074e-01] [3.33333333e-01 6.66666667e-01 6.74675371e-01] [3.33333333e-01 6.66666667e-01 4.31576314e-01] [3.33333333e-01 6.66666667e-01 2.67744906e-01] [3.33333333e-01 6.66666667e-01 1.43016180e-01] [6.66666667e-01 3.33333333e-01 5.66698121e-02] [6.66666667e-01 3.33333333e-01 1.80469252e-01] [6.66666667e-01 3.33333333e-01 3.05377323e-01] [6.66666667e-01 3.33333333e-01 5.59478503e-01] [6.66666667e-01 3.33333333e-01 7.63126565e-01]] cellpar = Cell([[3.3801990662267403, -1.1936492561764194e-17, 3.2344513609464203e-16], [-1.6900995331133701, 2.927338261200797, 1.2610477937617184e-14], [4.2081602117101795e-15, 1.850191863778705e-13, 34.71287682485717]]) forces = [[-3.06031862e-25 -1.34552306e-23 -2.52443961e-09] [ 1.34686842e-25 5.92174459e-24 1.11102418e-09] [ 7.34992276e-25 3.23152319e-23 6.06290993e-09] [ 1.93269022e-25 8.49741347e-24 1.59426529e-09] [-2.05317992e-25 -9.02716767e-24 -1.69365656e-09] [ 1.11782651e-25 4.91472141e-24 9.22088797e-10] [ 6.01075429e-25 2.64273415e-23 4.95823740e-09] [-6.80836719e-25 -2.99341873e-23 -5.61618379e-09] [-1.54412793e-24 -6.78903082e-23 -1.27374244e-08] [-1.72186643e-24 -7.57048945e-23 -1.42035793e-08] [-3.98151725e-26 -1.75054429e-24 -3.28433118e-10] [ 9.99668311e-27 4.39521806e-25 8.24620766e-11] [ 1.02252304e-25 4.49570289e-24 8.43473500e-10] [ 5.38448186e-25 2.36763746e-23 4.44209804e-09] [-5.72446455e-25 -2.51698933e-23 -4.72231323e-09] [-7.96101850e-25 -3.50020221e-23 -6.56699937e-09] [ 1.86448046e-25 8.19944227e-24 1.53835137e-09] [-6.67330072e-25 -2.93403437e-23 -5.50476822e-09] [ 4.55327093e-25 2.00189791e-23 3.75591625e-09] [-1.54598685e-25 -6.79720390e-24 -1.27527586e-09] [ 1.98960412e-26 8.74764544e-25 1.64121324e-10] [ 9.97580662e-27 4.38603934e-25 8.22898675e-11] [-1.22702201e-25 -5.39481868e-24 -1.01216355e-09] [-2.22533998e-25 -9.78409974e-24 -1.83567043e-09] [ 3.07100742e-25 1.35022258e-23 2.53325675e-09] [ 7.29581062e-26 3.20773183e-24 6.01827314e-10] [-1.14706232e-25 -5.04326182e-24 -9.46205255e-10] [ 8.18381196e-26 3.59560694e-24 6.74608799e-10] [ 8.33247354e-25 3.66351897e-23 6.87341054e-09] [ 4.27175144e-25 1.87815087e-23 3.52374373e-09] [ 1.58670209e-24 6.97621562e-23 1.30886163e-08] [ 4.49417918e-25 1.97594515e-23 3.70722312e-09] [-1.00676193e-25 -4.42640638e-24 -8.30472248e-10] [ 3.74260565e-25 1.64550259e-23 3.08725434e-09] [ 2.06988799e-25 9.10062765e-24 1.70743896e-09] [-1.88756480e-25 -8.29901160e-24 -1.55704159e-09]] stress = [ 2.07102807e-10 2.07102807e-10 2.38463159e-10 -2.93884480e-24 1.32828758e-24 -8.31408403e-26] energy per atom = -9.45971302670862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0