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 11:49:16 -104.579232 3.244572 BFGS: 1 11:49:16 -105.022022 3.229824 BFGS: 2 11:49:16 -105.497529 3.213217 BFGS: 3 11:49:16 -105.970637 3.195792 BFGS: 4 11:49:16 -106.441167 3.177477 BFGS: 5 11:49:16 -106.908940 3.158206 BFGS: 6 11:49:16 -107.373778 3.137920 BFGS: 7 11:49:16 -107.835499 3.116563 BFGS: 8 11:49:16 -108.293921 3.094084 BFGS: 9 11:49:16 -108.748855 3.070434 BFGS: 10 11:49:16 -109.200114 3.045568 BFGS: 11 11:49:17 -109.647622 3.019444 BFGS: 12 11:49:17 -110.095519 3.009475 BFGS: 13 11:49:17 -110.538388 2.980818 BFGS: 14 11:49:17 -110.976868 2.954700 BFGS: 15 11:49:17 -111.410652 2.923656 BFGS: 16 11:49:17 -111.839518 2.891020 BFGS: 17 11:49:17 -112.263259 2.856799 BFGS: 18 11:49:17 -112.681656 2.820982 BFGS: 19 11:49:17 -113.094480 2.783547 BFGS: 20 11:49:17 -113.501493 2.744464 BFGS: 21 11:49:17 -113.902448 2.703697 BFGS: 22 11:49:17 -114.297091 2.661206 BFGS: 23 11:49:17 -114.685162 2.616950 BFGS: 24 11:49:17 -115.066392 2.570882 BFGS: 25 11:49:17 -115.440505 2.522956 BFGS: 26 11:49:17 -115.807218 2.473126 BFGS: 27 11:49:17 -116.166242 2.421340 BFGS: 28 11:49:17 -116.517281 2.367733 BFGS: 29 11:49:17 -116.860072 2.312259 BFGS: 30 11:49:17 -117.194253 2.254311 BFGS: 31 11:49:17 -117.519508 2.194204 BFGS: 32 11:49:17 -117.835508 2.131882 BFGS: 33 11:49:17 -118.141916 2.067290 BFGS: 34 11:49:17 -118.438388 2.000372 BFGS: 35 11:49:17 -118.724571 1.931072 BFGS: 36 11:49:17 -119.000101 1.859332 BFGS: 37 11:49:17 -119.264611 1.785094 BFGS: 38 11:49:17 -119.517866 1.710418 BFGS: 39 11:49:17 -119.759530 1.631286 BFGS: 40 11:49:17 -119.988999 1.549306 BFGS: 41 11:49:18 -120.205885 1.464548 BFGS: 42 11:49:18 -120.409781 1.376991 BFGS: 43 11:49:18 -120.600270 1.286589 BFGS: 44 11:49:18 -120.776928 1.193291 BFGS: 45 11:49:18 -120.939325 1.097048 BFGS: 46 11:49:18 -121.087023 0.997814 BFGS: 47 11:49:18 -121.219584 0.895549 BFGS: 48 11:49:18 -121.336567 0.790404 BFGS: 49 11:49:18 -121.437621 0.682233 BFGS: 50 11:49:18 -121.522232 0.570773 BFGS: 51 11:49:18 -121.589965 0.456287 BFGS: 52 11:49:18 -121.640424 0.338909 BFGS: 53 11:49:18 -121.673271 0.218936 BFGS: 54 11:49:18 -121.688311 0.097188 BFGS: 55 11:49:18 -121.689448 0.054347 BFGS: 56 11:49:18 -121.689529 0.054307 BFGS: 57 11:49:18 -121.691786 0.092397 BFGS: 58 11:49:18 -121.703136 0.128382 BFGS: 59 11:49:18 -121.713198 0.225895 BFGS: 60 11:49:18 -121.724944 0.214419 BFGS: 61 11:49:18 -121.737351 0.214000 BFGS: 62 11:49:18 -121.757040 0.264295 BFGS: 63 11:49:18 -121.778388 0.301842 BFGS: 64 11:49:18 -121.802784 0.341581 BFGS: 65 11:49:18 -121.830013 0.381610 BFGS: 66 11:49:18 -121.860079 0.421218 BFGS: 67 11:49:18 -121.893049 0.461018 BFGS: 68 11:49:18 -121.928890 0.501054 BFGS: 69 11:49:18 -121.967599 0.541420 BFGS: 70 11:49:18 -122.009158 0.581754 BFGS: 71 11:49:18 -122.053577 0.622911 BFGS: 72 11:49:18 -122.100817 0.664106 BFGS: 73 11:49:18 -122.150905 0.705138 BFGS: 74 11:49:19 -122.203882 0.746715 BFGS: 75 11:49:19 -122.259701 0.788580 BFGS: 76 11:49:19 -122.318362 0.830709 BFGS: 77 11:49:19 -122.379908 0.873634 BFGS: 78 11:49:19 -122.444308 0.916315 BFGS: 79 11:49:19 -122.511591 0.959460 BFGS: 80 11:49:19 -122.581738 1.002946 BFGS: 81 11:49:19 -122.654749 1.046770 BFGS: 82 11:49:19 -122.730615 1.090895 BFGS: 83 11:49:19 -122.809367 1.135381 BFGS: 84 11:49:19 -122.891008 1.180223 BFGS: 85 11:49:19 -122.975548 1.225431 BFGS: 86 11:49:19 -123.062997 1.271010 BFGS: 87 11:49:19 -123.153365 1.316969 BFGS: 88 11:49:19 -123.246663 1.363314 BFGS: 89 11:49:19 -123.342917 1.410602 BFGS: 90 11:49:19 -123.442107 1.458280 BFGS: 91 11:49:19 -123.544407 1.508076 BFGS: 92 11:49:19 -123.649509 1.556092 BFGS: 93 11:49:19 -123.757905 1.604694 BFGS: 94 11:49:19 -123.869286 1.653544 BFGS: 95 11:49:19 -123.983833 1.705040 BFGS: 96 11:49:19 -124.101177 1.754783 BFGS: 97 11:49:19 -124.221930 1.805738 BFGS: 98 11:49:19 -124.345724 1.856984 BFGS: 99 11:49:19 -124.472675 1.908201 BFGS: 100 11:49:19 -124.602871 1.959913 BFGS: 101 11:49:19 -124.736264 2.012083 BFGS: 102 11:49:19 -124.872903 2.064767 BFGS: 103 11:49:19 -125.012823 2.117982 BFGS: 104 11:49:19 -125.156069 2.171746 BFGS: 105 11:49:19 -125.302686 2.226073 BFGS: 106 11:49:19 -125.452728 2.280979 BFGS: 107 11:49:20 -125.606252 2.336483 BFGS: 108 11:49:20 -125.763325 2.392604 BFGS: 109 11:49:20 -125.924020 2.449363 BFGS: 110 11:49:20 -126.088421 2.506784 BFGS: 111 11:49:20 -126.256625 2.564894 BFGS: 112 11:49:20 -126.428744 2.623725 BFGS: 113 11:49:20 -126.604908 2.683494 BFGS: 114 11:49:20 -126.785279 2.744051 BFGS: 115 11:49:20 -126.970030 2.805268 BFGS: 116 11:49:20 -127.159383 2.867570 BFGS: 117 11:49:20 -127.353629 2.930877 BFGS: 118 11:49:20 -127.553056 2.995063 BFGS: 119 11:49:20 -127.758026 3.060362 BFGS: 120 11:49:20 -127.969052 3.127275 BFGS: 121 11:49:20 -128.186799 3.195848 BFGS: 122 11:49:20 -128.412020 3.266650 BFGS: 123 11:49:20 -128.645749 3.338197 BFGS: 124 11:49:20 -128.889178 3.412536 BFGS: 125 11:49:20 -129.144193 3.488691 BFGS: 126 11:49:20 -129.413000 3.568036 BFGS: 127 11:49:20 -129.698917 3.651195 BFGS: 128 11:49:20 -130.006445 3.739564 BFGS: 129 11:49:20 -130.342001 3.833862 BFGS: 130 11:49:20 -130.714413 3.936059 BFGS: 131 11:49:20 -131.136005 4.048834 BFGS: 132 11:49:20 -131.623013 4.175344 BFGS: 133 11:49:20 -132.194661 4.320592 BFGS: 134 11:49:20 -132.769223 4.465304 BFGS: 135 11:49:20 -133.144376 4.577386 BFGS: 136 11:49:20 -133.535565 4.683194 BFGS: 137 11:49:20 -133.935439 4.782687 BFGS: 138 11:49:20 -134.341661 4.876605 BFGS: 139 11:49:21 -134.752895 4.964231 BFGS: 140 11:49:21 -135.168148 5.045985 BFGS: 141 11:49:21 -135.586684 5.122168 BFGS: 142 11:49:21 -136.007510 5.188973 BFGS: 143 11:49:21 -136.430303 5.250177 BFGS: 144 11:49:21 -136.854839 5.302440 BFGS: 145 11:49:21 -137.281226 5.348963 BFGS: 146 11:49:21 -137.709988 5.389363 BFGS: 147 11:49:21 -138.142554 5.427495 BFGS: 148 11:49:21 -138.577944 5.459531 BFGS: 149 11:49:21 -139.018567 5.488770 BFGS: 150 11:49:21 -139.450541 5.513917 BFGS: 151 11:49:21 -139.863712 5.536026 BFGS: 152 11:49:21 -140.261080 5.555903 BFGS: 153 11:49:21 -140.645149 5.576972 BFGS: 154 11:49:21 -141.017956 5.594277 BFGS: 155 11:49:21 -141.381218 5.610898 BFGS: 156 11:49:21 -141.736331 5.626226 BFGS: 157 11:49:21 -142.084526 5.639877 BFGS: 158 11:49:21 -142.426857 5.652534 BFGS: 159 11:49:21 -142.764215 5.664156 BFGS: 160 11:49:21 -143.097350 5.674662 BFGS: 161 11:49:21 -143.426887 5.684036 BFGS: 162 11:49:21 -143.753370 5.694459 BFGS: 163 11:49:21 -144.077095 5.701798 BFGS: 164 11:49:21 -144.398545 5.710039 BFGS: 165 11:49:21 -144.718170 5.713651 BFGS: 166 11:49:21 -145.036113 5.716654 BFGS: 167 11:49:21 -145.352487 5.715936 BFGS: 168 11:49:21 -145.667500 5.715839 BFGS: 169 11:49:21 -145.981248 5.713333 BFGS: 170 11:49:21 -146.293767 5.705987 BFGS: 171 11:49:21 -146.605270 5.696524 BFGS: 172 11:49:22 -146.915828 5.684432 BFGS: 173 11:49:22 -147.225543 5.670769 BFGS: 174 11:49:22 -147.534455 5.653685 BFGS: 175 11:49:22 -147.842603 5.634015 BFGS: 176 11:49:22 -148.150014 5.611711 BFGS: 177 11:49:22 -148.456707 5.586818 BFGS: 178 11:49:22 -148.762680 5.558992 BFGS: 179 11:49:22 -149.067996 5.529425 BFGS: 180 11:49:22 -149.372580 5.498316 BFGS: 181 11:49:22 -149.676352 5.462228 BFGS: 182 11:49:22 -149.979390 5.425124 BFGS: 183 11:49:22 -150.281709 5.383251 BFGS: 184 11:49:22 -150.583203 5.340708 BFGS: 185 11:49:22 -150.883798 5.294464 BFGS: 186 11:49:22 -151.183543 5.243981 BFGS: 187 11:49:22 -151.482440 5.190508 BFGS: 188 11:49:22 -151.780837 5.141799 BFGS: 189 11:49:22 -152.078603 5.082585 BFGS: 190 11:49:22 -152.375829 5.024854 BFGS: 191 11:49:22 -152.672645 4.960744 BFGS: 192 11:49:22 -152.968934 4.894151 BFGS: 193 11:49:22 -153.264861 4.823929 BFGS: 194 11:49:22 -153.560740 4.753424 BFGS: 195 11:49:22 -153.856539 4.677813 BFGS: 196 11:49:22 -154.152625 4.683900 BFGS: 197 11:49:22 -154.448921 4.729840 BFGS: 198 11:49:22 -154.745772 4.776753 BFGS: 199 11:49:22 -155.043384 4.822364 BFGS: 200 11:49:22 -155.341958 4.866744 BFGS: 201 11:49:22 -155.641544 4.911879 BFGS: 202 11:49:22 -155.942215 4.957462 BFGS: 203 11:49:22 -156.244075 5.004005 BFGS: 204 11:49:22 -156.547294 5.050098 BFGS: 205 11:49:23 -156.852013 5.096693 BFGS: 206 11:49:23 -157.158358 5.143100 BFGS: 207 11:49:23 -157.466272 5.189472 BFGS: 208 11:49:23 -157.776090 5.236045 BFGS: 209 11:49:23 -158.087944 5.282824 BFGS: 210 11:49:23 -158.402006 5.330247 BFGS: 211 11:49:23 -158.718442 5.377914 BFGS: 212 11:49:23 -159.037451 5.425846 BFGS: 213 11:49:23 -159.359240 5.474354 BFGS: 214 11:49:23 -159.684030 5.522438 BFGS: 215 11:49:23 -160.012072 5.570886 BFGS: 216 11:49:23 -160.343601 5.619645 BFGS: 217 11:49:23 -160.678655 5.668559 BFGS: 218 11:49:23 -161.017736 5.718118 BFGS: 219 11:49:23 -161.361224 5.767958 BFGS: 220 11:49:23 -161.709445 5.817656 BFGS: 221 11:49:23 -162.062764 5.867606 BFGS: 222 11:49:23 -162.421650 5.919580 BFGS: 223 11:49:23 -162.786356 5.971684 BFGS: 224 11:49:23 -163.156782 6.022564 BFGS: 225 11:49:23 -163.533890 6.073097 BFGS: 226 11:49:23 -163.918197 6.123800 BFGS: 227 11:49:23 -164.309587 6.174694 BFGS: 228 11:49:23 -164.709269 6.226902 BFGS: 229 11:49:23 -165.117041 6.277583 BFGS: 230 11:49:23 -165.533995 6.328456 BFGS: 231 11:49:23 -165.960393 6.378792 BFGS: 232 11:49:23 -166.397012 6.428512 BFGS: 233 11:49:23 -166.843870 6.477583 BFGS: 234 11:49:23 -167.302112 6.526364 BFGS: 235 11:49:23 -167.770616 6.573791 BFGS: 236 11:49:24 -168.251380 6.621050 BFGS: 237 11:49:24 -168.741480 6.666324 BFGS: 238 11:49:24 -169.244410 6.710922 BFGS: 239 11:49:24 -169.758921 6.753997 BFGS: 240 11:49:24 -170.287366 6.796612 BFGS: 241 11:49:24 -170.828668 6.836828 BFGS: 242 11:49:24 -171.383682 6.875464 BFGS: 243 11:49:24 -171.952348 6.912661 BFGS: 244 11:49:24 -172.533272 6.947480 BFGS: 245 11:49:24 -173.110395 6.979950 BFGS: 246 11:49:24 -173.685347 7.008980 BFGS: 247 11:49:24 -174.261772 7.035765 BFGS: 248 11:49:24 -174.849405 7.060367 BFGS: 249 11:49:24 -175.460767 7.085343 BFGS: 250 11:49:24 -176.130478 7.470130 BFGS: 251 11:49:24 -176.864317 7.951233 BFGS: 252 11:49:24 -177.684054 8.408661 BFGS: 253 11:49:24 -178.634527 8.859046 BFGS: 254 11:49:24 -179.608987 9.213835 BFGS: 255 11:49:24 -180.556045 9.475209 BFGS: 256 11:49:24 -181.501235 9.671489 BFGS: 257 11:49:24 -182.440186 9.820555 BFGS: 258 11:49:24 -183.382745 9.931035 BFGS: 259 11:49:24 -184.325720 10.016636 BFGS: 260 11:49:24 -185.272577 10.074879 BFGS: 261 11:49:24 -186.220966 10.120297 BFGS: 262 11:49:24 -187.172249 10.152178 BFGS: 263 11:49:24 -188.125153 10.177029 BFGS: 264 11:49:24 -189.079888 10.194287 BFGS: 265 11:49:25 -190.035741 10.204097 BFGS: 266 11:49:25 -190.992653 10.209351 BFGS: 267 11:49:25 -191.950969 10.207507 BFGS: 268 11:49:25 -192.909982 10.205156 BFGS: 269 11:49:25 -193.869636 10.201121 BFGS: 270 11:49:25 -194.830229 10.194497 BFGS: 271 11:49:25 -195.791561 10.186283 BFGS: 272 11:49:25 -196.753825 10.176176 BFGS: 273 11:49:25 -197.717004 10.165504 BFGS: 274 11:49:25 -198.681233 10.153970 BFGS: 275 11:49:25 -199.646656 10.140784 BFGS: 276 11:49:25 -200.613314 10.127310 BFGS: 277 11:49:25 -201.581378 10.113977 BFGS: 278 11:49:25 -202.550940 10.100224 BFGS: 279 11:49:25 -203.522074 10.084602 BFGS: 280 11:49:25 -204.494637 10.069418 BFGS: 281 11:49:25 -205.468680 10.053969 BFGS: 282 11:49:25 -206.444411 10.032455 BFGS: 283 11:49:25 -207.421037 10.016522 BFGS: 284 11:49:25 -208.399124 9.998387 BFGS: 285 11:49:25 -209.379175 9.978496 BFGS: 286 11:49:25 -210.358433 9.956901 BFGS: 287 11:49:25 -211.339672 9.930262 BFGS: 288 11:49:25 -212.322318 9.902498 BFGS: 289 11:49:25 -213.307167 9.869983 BFGS: 290 11:49:25 -214.294236 9.832090 BFGS: 291 11:49:25 -215.284018 9.790691 BFGS: 292 11:49:25 -216.276813 9.744014 BFGS: 293 11:49:26 -217.273024 9.696750 BFGS: 294 11:49:26 -218.272992 9.645205 BFGS: 295 11:49:26 -219.276396 9.591145 BFGS: 296 11:49:26 -220.283314 9.534872 BFGS: 297 11:49:26 -221.293881 9.477733 BFGS: 298 11:49:26 -222.307983 9.417394 BFGS: 299 11:49:26 -223.325573 9.351960 BFGS: 300 11:49:26 -224.345652 9.289709 BFGS: 301 11:49:26 -225.368479 9.227475 BFGS: 302 11:49:26 -226.393681 9.166704 BFGS: 303 11:49:26 -227.422135 9.205338 BFGS: 304 11:49:26 -228.451803 9.285421 BFGS: 305 11:49:26 -229.484049 9.364131 BFGS: 306 11:49:26 -230.518395 9.444076 BFGS: 307 11:49:26 -231.554114 9.526621 BFGS: 308 11:49:26 -232.591498 9.616549 BFGS: 309 11:49:26 -233.630361 9.697811 BFGS: 310 11:49:26 -234.670477 9.781109 BFGS: 311 11:49:26 -235.711891 9.862629 BFGS: 312 11:49:26 -236.754585 9.943995 BFGS: 313 11:49:26 -237.798625 10.024384 BFGS: 314 11:49:26 -238.843147 10.103388 BFGS: 315 11:49:26 -239.888868 10.178626 BFGS: 316 11:49:27 -240.935345 10.251107 BFGS: 317 11:49:27 -241.982519 10.314951 BFGS: 318 11:49:27 -243.029255 10.377279 BFGS: 319 11:49:27 -244.076235 10.430660 BFGS: 320 11:49:27 -245.122918 10.480142 BFGS: 321 11:49:27 -246.169562 10.520265 BFGS: 322 11:49:27 -247.215573 10.553372 BFGS: 323 11:49:27 -248.261299 10.577731 BFGS: 324 11:49:27 -249.307180 10.595879 BFGS: 325 11:49:27 -250.353725 10.607390 BFGS: 326 11:49:27 -251.401259 10.614397 BFGS: 327 11:49:27 -252.450578 10.617349 BFGS: 328 11:49:27 -253.502089 10.617316 BFGS: 329 11:49:27 -254.556427 10.615093 BFGS: 330 11:49:27 -255.613260 10.611711 BFGS: 331 11:49:27 -256.663232 10.605140 BFGS: 332 11:49:27 -257.698620 10.595493 BFGS: 333 11:49:27 -258.727728 10.579049 BFGS: 334 11:49:27 -259.760353 10.555408 BFGS: 335 11:49:27 -260.808323 10.519247 BFGS: 336 11:49:28 -261.860970 10.473910 BFGS: 337 11:49:28 -262.911595 10.412200 BFGS: 338 11:49:28 -263.962578 10.341695 BFGS: 339 11:49:28 -265.015366 10.263835 BFGS: 340 11:49:28 -266.071823 10.182202 BFGS: 341 11:49:28 -267.132375 10.097467 BFGS: 342 11:49:28 -268.196959 10.011035 BFGS: 343 11:49:28 -269.265399 9.922095 BFGS: 344 11:49:28 -270.337487 9.842033 BFGS: 345 11:49:28 -271.411338 9.744342 BFGS: 346 11:49:28 -272.487665 9.636587 BFGS: 347 11:49:28 -273.566307 9.516926 BFGS: 348 11:49:28 -274.645827 9.382017 BFGS: 349 11:49:28 -275.726775 9.226688 BFGS: 350 11:49:28 -276.809305 9.050667 BFGS: 351 11:49:28 -277.893380 8.850611 BFGS: 352 11:49:28 -278.978740 8.611777 BFGS: 353 11:49:28 -280.065858 8.335218 BFGS: 354 11:49:28 -281.153246 8.015545 BFGS: 355 11:49:28 -282.240679 7.724714 BFGS: 356 11:49:28 -283.325036 7.401614 BFGS: 357 11:49:28 -284.402370 7.037923 BFGS: 358 11:49:29 -285.468034 6.626343 BFGS: 359 11:49:29 -286.515612 6.162672 BFGS: 360 11:49:29 -287.497570 5.644960 BFGS: 361 11:49:29 -288.397791 5.077618 BFGS: 362 11:49:29 -289.215006 4.461849 BFGS: 363 11:49:29 -289.951124 3.771511 BFGS: 364 11:49:29 -290.614692 3.632989 BFGS: 365 11:49:29 -291.218323 3.658253 BFGS: 366 11:49:29 -291.780136 3.651347 BFGS: 367 11:49:29 -292.260432 3.597744 BFGS: 368 11:49:29 -292.642761 3.497397 BFGS: 369 11:49:29 -292.981643 3.343658 BFGS: 370 11:49:29 -293.313469 3.123969 BFGS: 371 11:49:29 -293.670535 2.805590 BFGS: 372 11:49:29 -294.073108 2.346096 BFGS: 373 11:49:29 -294.377785 2.198134 BFGS: 374 11:49:29 -294.632539 2.437975 BFGS: 375 11:49:29 -294.845578 2.529284 BFGS: 376 11:49:29 -295.021300 2.478449 BFGS: 377 11:49:29 -295.171596 2.281011 BFGS: 378 11:49:29 -295.321616 1.878964 BFGS: 379 11:49:29 -295.474802 1.696846 BFGS: 380 11:49:30 -295.619103 1.649504 BFGS: 381 11:49:30 -295.758339 1.489965 BFGS: 382 11:49:30 -295.885742 1.288569 BFGS: 383 11:49:30 -295.988127 1.076219 BFGS: 384 11:49:30 -296.067172 0.837001 BFGS: 385 11:49:30 -296.132737 0.821196 BFGS: 386 11:49:30 -296.191655 0.759576 BFGS: 387 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11:49:31 -301.699636 1.543651 BFGS: 413 11:49:31 -301.883244 1.594005 BFGS: 414 11:49:31 -302.050875 1.743411 BFGS: 415 11:49:31 -302.206746 1.600291 BFGS: 416 11:49:31 -302.351724 1.558921 BFGS: 417 11:49:31 -302.460853 2.122306 BFGS: 418 11:49:31 -302.565415 2.289631 BFGS: 419 11:49:31 -302.672933 2.112069 BFGS: 420 11:49:31 -302.775583 1.705393 BFGS: 421 11:49:31 -302.863882 1.762152 BFGS: 422 11:49:31 -302.937027 2.175458 BFGS: 423 11:49:31 -303.002654 2.644530 BFGS: 424 11:49:32 -303.069876 3.185087 BFGS: 425 11:49:32 -303.139315 3.759195 BFGS: 426 11:49:32 -303.200910 4.240581 BFGS: 427 11:49:32 -303.448673 4.816450 BFGS: 428 11:49:32 -303.747212 5.442007 BFGS: 429 11:49:33 -304.131572 5.904691 BFGS: 430 11:49:33 -304.493165 6.215374 BFGS: 431 11:49:33 -304.934667 6.675540 BFGS: 432 11:49:33 -305.393850 6.912976 BFGS: 433 11:49:33 -305.892985 7.055549 BFGS: 434 11:49:34 -306.386682 6.990321 BFGS: 435 11:49:34 -306.875136 8.360740 BFGS: 436 11:49:34 -307.342087 10.311020 BFGS: 437 11:49:34 -307.783189 12.349129 BFGS: 438 11:49:34 -308.179138 14.040212 BFGS: 439 11:49:34 -308.547681 15.213443 BFGS: 440 11:49:34 -308.890521 16.014852 BFGS: 441 11:49:34 -309.222854 16.592680 BFGS: 442 11:49:34 -309.553928 17.009186 BFGS: 443 11:49:35 -309.888865 17.281313 BFGS: 444 11:49:35 -310.231853 17.405994 BFGS: 445 11:49:35 -310.586938 17.379613 BFGS: 446 11:49:35 -310.957980 17.203357 BFGS: 447 11:49:35 -311.348131 16.884041 BFGS: 448 11:49:35 -311.760413 16.434704 BFGS: 449 11:49:35 -312.196259 15.875983 BFGS: 450 11:49:35 -312.658599 15.223447 BFGS: 451 11:49:35 -313.146919 14.506161 BFGS: 452 11:49:35 -313.664990 13.731214 BFGS: 453 11:49:36 -314.207568 12.929237 BFGS: 454 11:49:36 -314.785516 12.109378 BFGS: 455 11:49:36 -315.373226 11.303665 BFGS: 456 11:49:36 -316.010529 10.483702 BFGS: 457 11:49:36 -316.636813 10.843206 BFGS: 458 11:49:36 -317.308710 11.135612 BFGS: 459 11:49:36 -317.985423 11.349443 BFGS: 460 11:49:36 -318.686632 11.465428 BFGS: 461 11:49:36 -319.392199 11.473745 BFGS: 462 11:49:36 -320.105626 11.357695 BFGS: 463 11:49:36 -320.817330 11.106933 BFGS: 464 11:49:36 -321.534750 10.703320 BFGS: 465 11:49:36 -322.234178 10.881208 BFGS: 466 11:49:36 -322.870505 11.882701 BFGS: 467 11:49:36 -323.461363 12.730732 BFGS: 468 11:49:36 -324.020652 13.368290 BFGS: 469 11:49:36 -324.568013 13.770433 BFGS: 470 11:49:36 -325.111724 13.933381 BFGS: 471 11:49:36 -325.664381 13.861265 BFGS: 472 11:49:37 -326.228433 13.577340 BFGS: 473 11:49:37 -326.810198 13.094864 BFGS: 474 11:49:37 -327.413957 12.427767 BFGS: 475 11:49:37 -328.054640 11.579268 BFGS: 476 11:49:37 -328.765313 10.553326 BFGS: 477 11:49:37 -329.380806 9.721941 BFGS: 478 11:49:37 -329.935565 9.125159 BFGS: 479 11:49:37 -330.468617 8.717420 BFGS: 480 11:49:37 -331.005852 8.436067 BFGS: 481 11:49:37 -331.556329 8.224400 BFGS: 482 11:49:37 -332.120366 8.021360 BFGS: 483 11:49:37 -332.696552 7.769776 BFGS: 484 11:49:37 -333.283871 7.407554 BFGS: 485 11:49:37 -333.881832 6.862805 BFGS: 486 11:49:37 -334.492790 6.063094 BFGS: 487 11:49:38 -335.121594 5.794881 BFGS: 488 11:49:38 -335.695554 5.450022 BFGS: 489 11:49:38 -336.237973 4.666238 BFGS: 490 11:49:38 -336.699241 3.838439 BFGS: 491 11:49:38 -337.075004 3.393910 BFGS: 492 11:49:38 -337.403061 2.814008 BFGS: 493 11:49:38 -337.675728 2.694889 BFGS: 494 11:49:38 -337.879009 3.024763 BFGS: 495 11:49:38 -338.045263 3.168399 BFGS: 496 11:49:38 -338.219258 3.457490 BFGS: 497 11:49:38 -338.443314 3.583857 BFGS: 498 11:49:38 -338.681364 3.646880 BFGS: 499 11:49:38 -338.861561 3.681782 BFGS: 500 11:49:38 -339.025800 3.556187 BFGS: 501 11:49:38 -339.180998 3.288466 BFGS: 502 11:49:38 -339.326962 2.894928 BFGS: 503 11:49:38 -339.460905 2.506239 BFGS: 504 11:49:38 -339.578690 2.119972 BFGS: 505 11:49:38 -339.675341 1.916925 BFGS: 506 11:49:39 -339.732722 1.977850 BFGS: 507 11:49:39 -339.822169 1.948638 BFGS: 508 11:49:39 -339.911142 1.643123 BFGS: 509 11:49:39 -339.996368 1.305296 BFGS: 510 11:49:39 -340.068392 1.288421 BFGS: 511 11:49:39 -340.129650 1.090281 BFGS: 512 11:49:39 -340.173147 0.802819 BFGS: 513 11:49:39 -340.199937 0.628089 BFGS: 514 11:49:39 -340.221070 0.727297 BFGS: 515 11:49:39 -340.240751 0.797591 BFGS: 516 11:49:39 -340.259470 0.923905 BFGS: 517 11:49:39 -340.275094 0.855765 BFGS: 518 11:49:40 -340.286826 0.669156 BFGS: 519 11:49:40 -340.295868 0.624774 BFGS: 520 11:49:40 -340.304267 0.712436 BFGS: 521 11:49:40 -340.313395 0.816783 BFGS: 522 11:49:40 -340.323421 0.876599 BFGS: 523 11:49:40 -340.334875 0.875426 BFGS: 524 11:49:40 -340.348998 0.819067 BFGS: 525 11:49:40 -340.364928 0.727319 BFGS: 526 11:49:40 -340.378973 0.652981 BFGS: 527 11:49:40 -340.387578 0.645876 BFGS: 528 11:49:40 -340.392462 0.694244 BFGS: 529 11:49:40 -340.396249 0.765202 BFGS: 530 11:49:40 -340.400678 0.852343 BFGS: 531 11:49:40 -340.406162 0.925021 BFGS: 532 11:49:40 -340.413556 0.966876 BFGS: 533 11:49:40 -340.422382 0.959359 BFGS: 534 11:49:40 -340.432983 0.929091 BFGS: 535 11:49:40 -340.442365 0.933914 BFGS: 536 11:49:40 -340.449156 1.005903 BFGS: 537 11:49:40 -340.453215 1.112819 BFGS: 538 11:49:40 -340.456061 1.204055 BFGS: 539 11:49:40 -340.458538 1.247967 BFGS: 540 11:49:41 -340.461110 1.225542 BFGS: 541 11:49:41 -340.463519 1.134097 BFGS: 542 11:49:41 -340.465694 1.004565 BFGS: 543 11:49:41 -340.467631 0.884759 BFGS: 544 11:49:41 -340.469283 0.809686 BFGS: 545 11:49:41 -340.470522 0.798209 BFGS: 546 11:49:41 -340.471492 0.824990 BFGS: 547 11:49:41 -340.472467 0.867202 BFGS: 548 11:49:41 -340.473637 0.906598 BFGS: 549 11:49:41 -340.474920 0.922480 BFGS: 550 11:49:41 -340.476141 0.903288 BFGS: 551 11:49:41 -340.477267 0.866947 BFGS: 552 11:49:41 -340.478487 0.833330 BFGS: 553 11:49:41 -340.480011 0.821284 BFGS: 554 11:49:41 -340.481819 0.845171 BFGS: 555 11:49:41 -340.483511 0.898578 BFGS: 556 11:49:41 -340.484922 0.947990 BFGS: 557 11:49:41 -340.486269 0.971793 BFGS: 558 11:49:41 -340.487686 0.959783 BFGS: 559 11:49:41 -340.489103 0.916429 BFGS: 560 11:49:42 -340.490435 0.861340 BFGS: 561 11:49:42 -340.491679 0.817364 BFGS: 562 11:49:42 -340.493008 0.792598 BFGS: 563 11:49:42 -340.494464 0.794337 BFGS: 564 11:49:42 -340.495767 0.821139 BFGS: 565 11:49:42 -340.496552 0.849932 BFGS: 566 11:49:42 -340.496948 0.862606 BFGS: 567 11:49:42 -340.497190 0.862556 BFGS: 568 11:49:42 -340.497368 0.855561 BFGS: 569 11:49:42 -340.497507 0.847067 BFGS: 570 11:49:42 -340.497605 0.842357 BFGS: 571 11:49:42 -340.497663 0.843170 BFGS: 572 11:49:42 -340.497693 0.847492 BFGS: 573 11:49:42 -340.497708 0.852493 BFGS: 574 11:49:42 -340.497716 0.856162 BFGS: 575 11:49:42 -340.497721 0.858651 BFGS: 576 11:49:42 -340.497723 0.859652 BFGS: 577 11:49:42 -340.497724 0.859831 BFGS: 578 11:49:42 -340.497725 0.859505 BFGS: 579 11:49:42 -340.497726 0.859032 BFGS: 580 11:49:42 -340.497726 0.858876 BFGS: 581 11:49:42 -340.497727 0.859132 BFGS: 582 11:49:43 -340.497727 0.859735 BFGS: 583 11:49:43 -340.497727 0.860647 BFGS: 584 11:49:43 -340.497727 0.861430 BFGS: 585 11:49:43 -340.497727 0.861953 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BFGS: 611 11:49:44 -340.523145 0.446494 BFGS: 612 11:49:44 -340.530230 0.414199 BFGS: 613 11:49:44 -340.536846 0.358404 BFGS: 614 11:49:44 -340.542456 0.281817 BFGS: 615 11:49:44 -340.546501 0.184907 BFGS: 616 11:49:44 -340.548231 0.068504 BFGS: 617 11:49:44 -340.548313 0.067455 BFGS: 618 11:49:44 -340.548368 0.082910 BFGS: 619 11:49:44 -340.548387 0.090604 BFGS: 620 11:49:44 -340.548397 0.101691 BFGS: 621 11:49:44 -340.548398 0.102341 BFGS: 622 11:49:44 -340.548405 0.103964 BFGS: 623 11:49:44 -340.548415 0.103668 BFGS: 624 11:49:44 -340.548446 0.100890 BFGS: 625 11:49:44 -340.548514 0.093549 BFGS: 626 11:49:44 -340.548675 0.095998 BFGS: 627 11:49:45 -340.548973 0.108253 BFGS: 628 11:49:45 -340.549351 0.088272 BFGS: 629 11:49:45 -340.549591 0.038851 BFGS: 630 11:49:45 -340.549660 0.010016 BFGS: 631 11:49:45 -340.549669 0.002127 BFGS: 632 11:49:45 -340.549669 0.000369 BFGS: 633 11:49:45 -340.549669 0.000168 BFGS: 634 11:49:45 -340.549669 0.000020 BFGS: 635 11:49:45 -340.549669 0.000007 BFGS: 636 11:49:45 -340.549669 0.000003 BFGS: 637 11:49:45 -340.549669 0.000001 BFGS: 638 11:49:45 -340.549669 0.000000 BFGS: 639 11:49:45 -340.549669 0.000000 BFGS: 640 11:49:45 -340.549669 0.000000 BFGS: 641 11:49:45 -340.549669 0.000000 Minimization converged after 641 steps. Maximum force component: 1.4416751157729937e-08 eV/Angstrom Maximum stress component: 1.8634678537556563e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 2.19477762e-01] [2.47673834e-30 4.31168979e-30 3.41871107e-01] [2.12083834e-29 4.31168979e-29 4.63931167e-01] [4.77174161e-29 9.91688651e-29 5.87781591e-01] [8.90868789e-29 1.81090971e-28 7.15019208e-01] [0.00000000e+00 0.00000000e+00 8.42802666e-01] [3.56546178e-29 7.76104162e-29 9.70027017e-01] [4.69822054e-30 8.62337957e-30 9.51879898e-02] [3.33333333e-01 6.66666667e-01 7.84630511e-02] [3.33333333e-01 6.66666667e-01 4.90039519e-01] [3.33333333e-01 6.66666667e-01 3.29341684e-01] [3.33333333e-01 6.66666667e-01 2.03015716e-01] [3.33333333e-01 6.66666667e-01 7.31681209e-01] [6.66666667e-01 3.33333333e-01 1.12927198e-01] [6.66666667e-01 3.33333333e-01 2.37032894e-01] [6.66666667e-01 3.33333333e-01 3.62264839e-01] [6.66666667e-01 3.33333333e-01 6.98261467e-01] [6.66666667e-01 3.33333333e-01 9.90994465e-01] [3.51054098e-30 7.00649590e-30 3.10111482e-02] [2.61970613e-30 8.62337957e-30 9.06376101e-01] [5.15594589e-29 1.12103934e-28 7.80196473e-01] [3.04735498e-29 6.03636570e-29 6.50083921e-01] [4.84146544e-29 1.03480555e-28 5.24851623e-01] [0.00000000e+00 0.00000000e+00 4.01303067e-01] [0.00000000e+00 0.00000000e+00 2.80874873e-01] [0.00000000e+00 0.00000000e+00 1.57417645e-01] [3.33333333e-01 6.66666667e-01 9.43127664e-01] [3.33333333e-01 6.66666667e-01 6.70748961e-01] [3.33333333e-01 6.66666667e-01 4.27649905e-01] [3.33333333e-01 6.66666667e-01 2.63818497e-01] [3.33333333e-01 6.66666667e-01 1.39089771e-01] [6.66666667e-01 3.33333333e-01 5.27434025e-02] [6.66666667e-01 3.33333333e-01 1.76542842e-01] [6.66666667e-01 3.33333333e-01 3.01450913e-01] [6.66666667e-01 3.33333333e-01 5.55552094e-01] [6.66666667e-01 3.33333333e-01 7.59200155e-01]] cellpar = Cell([[3.3801990662209227, 6.736814536492937e-17, 8.519070763616511e-17], [-1.6900995331104613, 2.9273382611957555, 1.2875145056333322e-14], [1.9265210208589482e-15, 1.9215719030629982e-13, 34.712876823868896]]) forces = [[ 1.22367679e-25 1.22053323e-23 2.20487299e-09] [-3.28600912e-25 -3.27756755e-23 -5.92087127e-09] [ 1.86862856e-25 1.86382817e-23 3.36697459e-09] [-2.38840343e-28 -2.38573085e-26 -4.30978311e-12] [ 7.91112785e-25 7.89080464e-23 1.42546073e-08] [-8.53704230e-26 -8.51511115e-24 -1.53824067e-09] [-8.00105786e-25 -7.98056186e-23 -1.44167512e-08] [ 6.52196947e-26 6.50521492e-24 1.17515626e-09] [ 3.82980636e-25 3.81996782e-23 6.90070833e-09] [-6.67516188e-25 -6.65801379e-23 -1.20275912e-08] [-6.64158580e-26 -6.62452396e-24 -1.19670924e-09] [ 3.14512258e-26 3.13704295e-24 5.66701591e-10] [-4.48687991e-25 -4.47535338e-23 -8.08465144e-09] [ 4.52691187e-26 4.51528251e-24 8.15678275e-10] [ 2.70126832e-27 2.69432892e-25 4.86726038e-11] [ 5.39388561e-25 5.38002904e-23 9.71893297e-09] [-6.12607421e-25 -6.10919205e-23 -1.10361716e-08] [ 6.64820074e-25 6.63112190e-23 1.19790114e-08] [ 3.71489505e-25 3.70535171e-23 6.69365623e-09] [ 2.88907043e-26 2.88129088e-24 5.20500961e-10] [ 1.17572425e-25 1.17284696e-23 2.11872631e-09] [-1.88419180e-25 -1.87963758e-23 -3.39552958e-09] [ 4.67825841e-25 4.66624025e-23 8.42948539e-09] [-2.88907556e-25 -2.88165369e-23 -5.20565947e-09] [ 3.01889064e-25 3.01113529e-23 5.43956582e-09] [-3.96489413e-25 -3.95470855e-23 -7.14411522e-09] [ 5.68262560e-26 5.66802728e-24 1.02391970e-09] [ 2.24352500e-25 2.23833384e-23 4.04350396e-09] [ 4.32247290e-25 4.31136872e-23 7.78841588e-09] [ 1.84464282e-25 1.83990404e-23 3.32375604e-09] [-4.24256289e-25 -4.23166400e-23 -7.64443063e-09] [-2.88040490e-25 -2.87300531e-23 -5.19003630e-09] [-1.83878921e-25 -1.83463779e-23 -3.31423376e-09] [-2.89160872e-25 -2.88418035e-23 -5.21022384e-09] [-1.48303391e-27 -1.47922409e-25 -2.67219371e-11] [ 5.23583892e-26 5.22238836e-24 9.43415771e-10]] stress = [-9.25409971e-12 -9.25409971e-12 -1.86346785e-11 1.44519858e-25 -1.81762065e-26 3.75161237e-27] energy per atom = -9.459713026708542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0