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 15:35:31 -104.579232 3.2446 BFGS: 1 15:35:31 -105.022022 3.2298 BFGS: 2 15:35:31 -105.497529 3.2132 BFGS: 3 15:35:31 -105.970637 3.1958 BFGS: 4 15:35:31 -106.441167 3.1775 BFGS: 5 15:35:31 -106.908940 3.1582 BFGS: 6 15:35:31 -107.373778 3.1379 BFGS: 7 15:35:31 -107.835499 3.1166 BFGS: 8 15:35:31 -108.293921 3.0941 BFGS: 9 15:35:31 -108.748855 3.0704 BFGS: 10 15:35:31 -109.200114 3.0456 BFGS: 11 15:35:31 -109.647622 3.0194 BFGS: 12 15:35:31 -110.095519 3.0095 BFGS: 13 15:35:31 -110.538388 2.9808 BFGS: 14 15:35:31 -110.976868 2.9547 BFGS: 15 15:35:31 -111.410652 2.9237 BFGS: 16 15:35:31 -111.839518 2.8910 BFGS: 17 15:35:31 -112.263259 2.8568 BFGS: 18 15:35:31 -112.681656 2.8210 BFGS: 19 15:35:31 -113.094480 2.7835 BFGS: 20 15:35:31 -113.501493 2.7445 BFGS: 21 15:35:31 -113.902448 2.7037 BFGS: 22 15:35:31 -114.297091 2.6612 BFGS: 23 15:35:31 -114.685162 2.6169 BFGS: 24 15:35:31 -115.066392 2.5709 BFGS: 25 15:35:31 -115.440505 2.5230 BFGS: 26 15:35:31 -115.807218 2.4731 BFGS: 27 15:35:31 -116.166242 2.4213 BFGS: 28 15:35:31 -116.517281 2.3677 BFGS: 29 15:35:31 -116.860072 2.3123 BFGS: 30 15:35:31 -117.194253 2.2543 BFGS: 31 15:35:31 -117.519508 2.1942 BFGS: 32 15:35:31 -117.835508 2.1319 BFGS: 33 15:35:31 -118.141916 2.0673 BFGS: 34 15:35:31 -118.438388 2.0004 BFGS: 35 15:35:32 -118.724571 1.9311 BFGS: 36 15:35:32 -119.000101 1.8593 BFGS: 37 15:35:32 -119.264611 1.7851 BFGS: 38 15:35:32 -119.517866 1.7104 BFGS: 39 15:35:32 -119.759530 1.6313 BFGS: 40 15:35:32 -119.988999 1.5493 BFGS: 41 15:35:32 -120.205885 1.4645 BFGS: 42 15:35:32 -120.409781 1.3770 BFGS: 43 15:35:32 -120.600270 1.2866 BFGS: 44 15:35:32 -120.776928 1.1933 BFGS: 45 15:35:32 -120.939325 1.0970 BFGS: 46 15:35:32 -121.087023 0.9978 BFGS: 47 15:35:32 -121.219584 0.8955 BFGS: 48 15:35:32 -121.336567 0.7904 BFGS: 49 15:35:32 -121.437621 0.6822 BFGS: 50 15:35:32 -121.522232 0.5708 BFGS: 51 15:35:32 -121.589965 0.4563 BFGS: 52 15:35:32 -121.640424 0.3389 BFGS: 53 15:35:32 -121.673271 0.2189 BFGS: 54 15:35:32 -121.688311 0.0972 BFGS: 55 15:35:32 -121.689448 0.0543 BFGS: 56 15:35:32 -121.689529 0.0543 BFGS: 57 15:35:32 -121.691786 0.0924 BFGS: 58 15:35:32 -121.703136 0.1284 BFGS: 59 15:35:32 -121.713198 0.2259 BFGS: 60 15:35:32 -121.724944 0.2144 BFGS: 61 15:35:32 -121.737351 0.2140 BFGS: 62 15:35:32 -121.757040 0.2643 BFGS: 63 15:35:32 -121.778388 0.3018 BFGS: 64 15:35:32 -121.802784 0.3416 BFGS: 65 15:35:32 -121.830013 0.3816 BFGS: 66 15:35:33 -121.860079 0.4212 BFGS: 67 15:35:33 -121.893049 0.4610 BFGS: 68 15:35:33 -121.928890 0.5011 BFGS: 69 15:35:33 -121.967599 0.5414 BFGS: 70 15:35:33 -122.009158 0.5818 BFGS: 71 15:35:33 -122.053577 0.6229 BFGS: 72 15:35:33 -122.100817 0.6641 BFGS: 73 15:35:33 -122.150905 0.7051 BFGS: 74 15:35:33 -122.203882 0.7467 BFGS: 75 15:35:33 -122.259701 0.7886 BFGS: 76 15:35:33 -122.318362 0.8307 BFGS: 77 15:35:33 -122.379908 0.8736 BFGS: 78 15:35:33 -122.444308 0.9163 BFGS: 79 15:35:33 -122.511591 0.9595 BFGS: 80 15:35:33 -122.581738 1.0029 BFGS: 81 15:35:33 -122.654749 1.0468 BFGS: 82 15:35:33 -122.730615 1.0909 BFGS: 83 15:35:33 -122.809367 1.1354 BFGS: 84 15:35:33 -122.891008 1.1802 BFGS: 85 15:35:33 -122.975548 1.2254 BFGS: 86 15:35:33 -123.062997 1.2710 BFGS: 87 15:35:33 -123.153365 1.3170 BFGS: 88 15:35:33 -123.246663 1.3633 BFGS: 89 15:35:33 -123.342917 1.4106 BFGS: 90 15:35:33 -123.442107 1.4583 BFGS: 91 15:35:33 -123.544407 1.5081 BFGS: 92 15:35:33 -123.649509 1.5561 BFGS: 93 15:35:33 -123.757905 1.6047 BFGS: 94 15:35:33 -123.869286 1.6535 BFGS: 95 15:35:33 -123.983833 1.7050 BFGS: 96 15:35:34 -124.101177 1.7548 BFGS: 97 15:35:34 -124.221930 1.8057 BFGS: 98 15:35:34 -124.345724 1.8570 BFGS: 99 15:35:34 -124.472675 1.9082 BFGS: 100 15:35:34 -124.602871 1.9599 BFGS: 101 15:35:34 -124.736264 2.0121 BFGS: 102 15:35:34 -124.872903 2.0648 BFGS: 103 15:35:34 -125.012823 2.1180 BFGS: 104 15:35:34 -125.156069 2.1717 BFGS: 105 15:35:34 -125.302686 2.2261 BFGS: 106 15:35:34 -125.452728 2.2810 BFGS: 107 15:35:34 -125.606252 2.3365 BFGS: 108 15:35:34 -125.763325 2.3926 BFGS: 109 15:35:34 -125.924020 2.4494 BFGS: 110 15:35:34 -126.088421 2.5068 BFGS: 111 15:35:34 -126.256625 2.5649 BFGS: 112 15:35:34 -126.428744 2.6237 BFGS: 113 15:35:34 -126.604908 2.6835 BFGS: 114 15:35:34 -126.785279 2.7441 BFGS: 115 15:35:34 -126.970030 2.8053 BFGS: 116 15:35:34 -127.159383 2.8676 BFGS: 117 15:35:34 -127.353629 2.9309 BFGS: 118 15:35:34 -127.553056 2.9951 BFGS: 119 15:35:34 -127.758026 3.0604 BFGS: 120 15:35:34 -127.969052 3.1273 BFGS: 121 15:35:34 -128.186799 3.1958 BFGS: 122 15:35:34 -128.412020 3.2666 BFGS: 123 15:35:34 -128.645749 3.3382 BFGS: 124 15:35:35 -128.889178 3.4125 BFGS: 125 15:35:35 -129.144193 3.4887 BFGS: 126 15:35:35 -129.413000 3.5680 BFGS: 127 15:35:35 -129.698917 3.6512 BFGS: 128 15:35:35 -130.006445 3.7396 BFGS: 129 15:35:35 -130.342001 3.8339 BFGS: 130 15:35:35 -130.714413 3.9361 BFGS: 131 15:35:35 -131.136005 4.0488 BFGS: 132 15:35:35 -131.623013 4.1753 BFGS: 133 15:35:35 -132.194661 4.3206 BFGS: 134 15:35:35 -132.769223 4.4653 BFGS: 135 15:35:35 -133.144376 4.5774 BFGS: 136 15:35:35 -133.535565 4.6832 BFGS: 137 15:35:35 -133.935439 4.7827 BFGS: 138 15:35:35 -134.341662 4.8766 BFGS: 139 15:35:35 -134.752896 4.9642 BFGS: 140 15:35:35 -135.168148 5.0460 BFGS: 141 15:35:35 -135.586684 5.1222 BFGS: 142 15:35:35 -136.007510 5.1890 BFGS: 143 15:35:35 -136.430303 5.2502 BFGS: 144 15:35:35 -136.854839 5.3024 BFGS: 145 15:35:35 -137.281226 5.3490 BFGS: 146 15:35:35 -137.709988 5.3894 BFGS: 147 15:35:35 -138.142554 5.4275 BFGS: 148 15:35:35 -138.577943 5.4595 BFGS: 149 15:35:35 -139.018567 5.4888 BFGS: 150 15:35:35 -139.450541 5.5139 BFGS: 151 15:35:35 -139.863712 5.5360 BFGS: 152 15:35:35 -140.261079 5.5559 BFGS: 153 15:35:35 -140.645148 5.5770 BFGS: 154 15:35:36 -141.017955 5.5943 BFGS: 155 15:35:36 -141.381217 5.6109 BFGS: 156 15:35:36 -141.736330 5.6262 BFGS: 157 15:35:36 -142.084525 5.6399 BFGS: 158 15:35:36 -142.426856 5.6525 BFGS: 159 15:35:36 -142.764213 5.6642 BFGS: 160 15:35:36 -143.097348 5.6747 BFGS: 161 15:35:36 -143.426886 5.6840 BFGS: 162 15:35:36 -143.753368 5.6945 BFGS: 163 15:35:36 -144.077094 5.7018 BFGS: 164 15:35:36 -144.398543 5.7100 BFGS: 165 15:35:36 -144.718168 5.7137 BFGS: 166 15:35:36 -145.036111 5.7167 BFGS: 167 15:35:36 -145.352485 5.7159 BFGS: 168 15:35:36 -145.667498 5.7158 BFGS: 169 15:35:36 -145.981246 5.7133 BFGS: 170 15:35:36 -146.293765 5.7060 BFGS: 171 15:35:36 -146.605268 5.6965 BFGS: 172 15:35:36 -146.915826 5.6844 BFGS: 173 15:35:36 -147.225540 5.6708 BFGS: 174 15:35:36 -147.534453 5.6537 BFGS: 175 15:35:36 -147.842600 5.6340 BFGS: 176 15:35:36 -148.150012 5.6117 BFGS: 177 15:35:36 -148.456705 5.5868 BFGS: 178 15:35:36 -148.762677 5.5590 BFGS: 179 15:35:36 -149.067993 5.5294 BFGS: 180 15:35:36 -149.372577 5.4983 BFGS: 181 15:35:36 -149.676348 5.4622 BFGS: 182 15:35:36 -149.979387 5.4251 BFGS: 183 15:35:36 -150.281705 5.3833 BFGS: 184 15:35:37 -150.583199 5.3407 BFGS: 185 15:35:37 -150.883795 5.2945 BFGS: 186 15:35:37 -151.183539 5.2440 BFGS: 187 15:35:37 -151.482437 5.1905 BFGS: 188 15:35:37 -151.780833 5.1418 BFGS: 189 15:35:37 -152.078599 5.0826 BFGS: 190 15:35:37 -152.375825 5.0249 BFGS: 191 15:35:37 -152.672641 4.9607 BFGS: 192 15:35:37 -152.968930 4.8942 BFGS: 193 15:35:37 -153.264857 4.8239 BFGS: 194 15:35:37 -153.560736 4.7534 BFGS: 195 15:35:37 -153.856535 4.6778 BFGS: 196 15:35:37 -154.152621 4.6839 BFGS: 197 15:35:37 -154.448916 4.7298 BFGS: 198 15:35:37 -154.745767 4.7768 BFGS: 199 15:35:37 -155.043379 4.8224 BFGS: 200 15:35:37 -155.341953 4.8667 BFGS: 201 15:35:37 -155.641539 4.9119 BFGS: 202 15:35:37 -155.942210 4.9575 BFGS: 203 15:35:37 -156.244069 5.0040 BFGS: 204 15:35:37 -156.547289 5.0501 BFGS: 205 15:35:37 -156.852008 5.0967 BFGS: 206 15:35:37 -157.158352 5.1431 BFGS: 207 15:35:37 -157.466267 5.1895 BFGS: 208 15:35:37 -157.776084 5.2360 BFGS: 209 15:35:37 -158.087938 5.2828 BFGS: 210 15:35:37 -158.402000 5.3302 BFGS: 211 15:35:37 -158.718436 5.3779 BFGS: 212 15:35:37 -159.037445 5.4258 BFGS: 213 15:35:37 -159.359234 5.4744 BFGS: 214 15:35:37 -159.684024 5.5224 BFGS: 215 15:35:37 -160.012065 5.5709 BFGS: 216 15:35:38 -160.343595 5.6196 BFGS: 217 15:35:38 -160.678648 5.6686 BFGS: 218 15:35:38 -161.017728 5.7181 BFGS: 219 15:35:38 -161.361216 5.7680 BFGS: 220 15:35:38 -161.709437 5.8177 BFGS: 221 15:35:38 -162.062756 5.8676 BFGS: 222 15:35:38 -162.421642 5.9196 BFGS: 223 15:35:38 -162.786348 5.9717 BFGS: 224 15:35:38 -163.156774 6.0226 BFGS: 225 15:35:38 -163.533882 6.0731 BFGS: 226 15:35:38 -163.918188 6.1238 BFGS: 227 15:35:38 -164.309578 6.1747 BFGS: 228 15:35:38 -164.709259 6.2269 BFGS: 229 15:35:38 -165.117031 6.2776 BFGS: 230 15:35:38 -165.533985 6.3285 BFGS: 231 15:35:38 -165.960383 6.3788 BFGS: 232 15:35:38 -166.397001 6.4285 BFGS: 233 15:35:38 -166.843859 6.4776 BFGS: 234 15:35:38 -167.302101 6.5264 BFGS: 235 15:35:38 -167.770605 6.5738 BFGS: 236 15:35:38 -168.251368 6.6210 BFGS: 237 15:35:39 -168.741468 6.6663 BFGS: 238 15:35:39 -169.244398 6.7109 BFGS: 239 15:35:39 -169.758908 6.7540 BFGS: 240 15:35:39 -170.287352 6.7966 BFGS: 241 15:35:39 -170.828654 6.8368 BFGS: 242 15:35:39 -171.383667 6.8755 BFGS: 243 15:35:39 -171.952333 6.9127 BFGS: 244 15:35:39 -172.533256 6.9475 BFGS: 245 15:35:39 -173.110380 6.9799 BFGS: 246 15:35:39 -173.685331 7.0090 BFGS: 247 15:35:39 -174.261756 7.0358 BFGS: 248 15:35:39 -174.849388 7.0604 BFGS: 249 15:35:39 -175.460749 7.0853 BFGS: 250 15:35:39 -176.130460 7.4701 BFGS: 251 15:35:39 -176.864297 7.9512 BFGS: 252 15:35:39 -177.684032 8.4087 BFGS: 253 15:35:39 -178.634502 8.8590 BFGS: 254 15:35:39 -179.608963 9.2138 BFGS: 255 15:35:39 -180.556022 9.4752 BFGS: 256 15:35:39 -181.501212 9.6715 BFGS: 257 15:35:39 -182.440163 9.8206 BFGS: 258 15:35:39 -183.382722 9.9310 BFGS: 259 15:35:39 -184.325697 10.0166 BFGS: 260 15:35:39 -185.272554 10.0749 BFGS: 261 15:35:40 -186.220943 10.1203 BFGS: 262 15:35:40 -187.172226 10.1522 BFGS: 263 15:35:40 -188.125130 10.1770 BFGS: 264 15:35:40 -189.079866 10.1943 BFGS: 265 15:35:40 -190.035718 10.2041 BFGS: 266 15:35:40 -190.992631 10.2094 BFGS: 267 15:35:40 -191.950947 10.2075 BFGS: 268 15:35:40 -192.909960 10.2052 BFGS: 269 15:35:40 -193.869614 10.2011 BFGS: 270 15:35:40 -194.830206 10.1945 BFGS: 271 15:35:40 -195.791539 10.1863 BFGS: 272 15:35:40 -196.753803 10.1762 BFGS: 273 15:35:40 -197.716981 10.1655 BFGS: 274 15:35:40 -198.681211 10.1540 BFGS: 275 15:35:40 -199.646634 10.1408 BFGS: 276 15:35:40 -200.613292 10.1273 BFGS: 277 15:35:40 -201.581355 10.1140 BFGS: 278 15:35:40 -202.550918 10.1002 BFGS: 279 15:35:40 -203.522051 10.0846 BFGS: 280 15:35:40 -204.494614 10.0694 BFGS: 281 15:35:40 -205.468656 10.0540 BFGS: 282 15:35:40 -206.444387 10.0325 BFGS: 283 15:35:40 -207.421014 10.0165 BFGS: 284 15:35:41 -208.399100 9.9984 BFGS: 285 15:35:41 -209.379151 9.9785 BFGS: 286 15:35:41 -210.358408 9.9569 BFGS: 287 15:35:41 -211.339647 9.9303 BFGS: 288 15:35:41 -212.322293 9.9025 BFGS: 289 15:35:41 -213.307142 9.8700 BFGS: 290 15:35:41 -214.294210 9.8321 BFGS: 291 15:35:41 -215.283992 9.7907 BFGS: 292 15:35:41 -216.276787 9.7440 BFGS: 293 15:35:41 -217.272998 9.6967 BFGS: 294 15:35:41 -218.272966 9.6452 BFGS: 295 15:35:41 -219.276370 9.5911 BFGS: 296 15:35:41 -220.283288 9.5349 BFGS: 297 15:35:41 -221.293855 9.4777 BFGS: 298 15:35:41 -222.307958 9.4174 BFGS: 299 15:35:41 -223.325547 9.3520 BFGS: 300 15:35:41 -224.345626 9.2897 BFGS: 301 15:35:41 -225.368453 9.2275 BFGS: 302 15:35:41 -226.393656 9.1667 BFGS: 303 15:35:41 -227.422109 9.2053 BFGS: 304 15:35:41 -228.451777 9.2854 BFGS: 305 15:35:41 -229.484024 9.3641 BFGS: 306 15:35:41 -230.518369 9.4441 BFGS: 307 15:35:41 -231.554088 9.5266 BFGS: 308 15:35:41 -232.591473 9.6165 BFGS: 309 15:35:41 -233.630336 9.6978 BFGS: 310 15:35:41 -234.670451 9.7811 BFGS: 311 15:35:42 -235.711865 9.8626 BFGS: 312 15:35:42 -236.754559 9.9440 BFGS: 313 15:35:42 -237.798599 10.0244 BFGS: 314 15:35:42 -238.843121 10.1034 BFGS: 315 15:35:42 -239.888841 10.1786 BFGS: 316 15:35:42 -240.935318 10.2511 BFGS: 317 15:35:42 -241.982492 10.3149 BFGS: 318 15:35:42 -243.029227 10.3773 BFGS: 319 15:35:42 -244.076207 10.4306 BFGS: 320 15:35:42 -245.122890 10.4801 BFGS: 321 15:35:42 -246.169534 10.5203 BFGS: 322 15:35:42 -247.215545 10.5534 BFGS: 323 15:35:42 -248.261271 10.5777 BFGS: 324 15:35:42 -249.307152 10.5959 BFGS: 325 15:35:42 -250.353697 10.6074 BFGS: 326 15:35:42 -251.401231 10.6144 BFGS: 327 15:35:42 -252.450550 10.6173 BFGS: 328 15:35:42 -253.502062 10.6173 BFGS: 329 15:35:42 -254.556400 10.6151 BFGS: 330 15:35:42 -255.613233 10.6117 BFGS: 331 15:35:42 -256.663207 10.6051 BFGS: 332 15:35:42 -257.698596 10.5955 BFGS: 333 15:35:42 -258.727707 10.5790 BFGS: 334 15:35:42 -259.760334 10.5554 BFGS: 335 15:35:43 -260.808307 10.5193 BFGS: 336 15:35:43 -261.860954 10.4739 BFGS: 337 15:35:43 -262.911578 10.4122 BFGS: 338 15:35:43 -263.962562 10.3417 BFGS: 339 15:35:43 -265.015350 10.2638 BFGS: 340 15:35:43 -266.071808 10.1822 BFGS: 341 15:35:43 -267.132360 10.0975 BFGS: 342 15:35:43 -268.196944 10.0111 BFGS: 343 15:35:43 -269.265384 9.9221 BFGS: 344 15:35:43 -270.337472 9.8421 BFGS: 345 15:35:43 -271.411324 9.7444 BFGS: 346 15:35:43 -272.487652 9.6366 BFGS: 347 15:35:43 -273.566293 9.5170 BFGS: 348 15:35:43 -274.645814 9.3820 BFGS: 349 15:35:43 -275.726762 9.2267 BFGS: 350 15:35:43 -276.809293 9.0507 BFGS: 351 15:35:43 -277.893368 8.8506 BFGS: 352 15:35:43 -278.978728 8.6118 BFGS: 353 15:35:43 -280.065846 8.3353 BFGS: 354 15:35:43 -281.153233 8.0156 BFGS: 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3.2239 BFGS: 408 15:35:46 -300.747175 2.9318 BFGS: 409 15:35:47 -301.043216 2.5540 BFGS: 410 15:35:47 -301.291161 2.1032 BFGS: 411 15:35:47 -301.505325 1.7074 BFGS: 412 15:35:47 -301.699718 1.5442 BFGS: 413 15:35:47 -301.883346 1.5932 BFGS: 414 15:35:47 -302.051008 1.7426 BFGS: 415 15:35:47 -302.206905 1.5995 BFGS: 416 15:35:47 -302.351889 1.5590 BFGS: 417 15:35:47 -302.461019 2.1222 BFGS: 418 15:35:47 -302.565564 2.2895 BFGS: 419 15:35:47 -302.673046 2.1120 BFGS: 420 15:35:47 -302.775659 1.7055 BFGS: 421 15:35:47 -302.863930 1.7627 BFGS: 422 15:35:47 -302.937061 2.1763 BFGS: 423 15:35:47 -303.002690 2.6457 BFGS: 424 15:35:47 -303.069924 3.1868 BFGS: 425 15:35:47 -303.139381 3.7614 BFGS: 426 15:35:47 -303.200966 4.2418 BFGS: 427 15:35:47 -303.458604 4.8348 BFGS: 428 15:35:47 -303.761028 5.4667 BFGS: 429 15:35:47 -304.120113 5.9431 BFGS: 430 15:35:47 -304.587689 6.4713 BFGS: 431 15:35:48 -305.051274 6.8645 BFGS: 432 15:35:48 -305.499786 7.1127 BFGS: 433 15:35:48 -305.924439 7.1951 BFGS: 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15:35:49 -319.973973 10.9754 BFGS: 461 15:35:49 -320.697874 10.6989 BFGS: 462 15:35:49 -321.438185 10.2881 BFGS: 463 15:35:49 -322.191714 9.8017 BFGS: 464 15:35:49 -322.955482 9.4862 BFGS: 465 15:35:49 -323.725353 9.0017 BFGS: 466 15:35:49 -324.496543 8.3268 BFGS: 467 15:35:49 -325.265487 7.4164 BFGS: 468 15:35:49 -326.030588 6.2014 BFGS: 469 15:35:49 -326.797182 5.5048 BFGS: 470 15:35:49 -327.591522 7.0139 BFGS: 471 15:35:49 -328.163274 8.2909 BFGS: 472 15:35:49 -328.665331 9.2334 BFGS: 473 15:35:49 -329.154743 9.9306 BFGS: 474 15:35:50 -329.648279 10.4536 BFGS: 475 15:35:50 -330.153187 10.8415 BFGS: 476 15:35:50 -330.638336 11.0964 BFGS: 477 15:35:50 -331.114017 11.2527 BFGS: 478 15:35:50 -331.588358 11.3386 BFGS: 479 15:35:50 -332.065732 11.3575 BFGS: 480 15:35:50 -332.548493 11.3041 BFGS: 481 15:35:50 -333.037060 11.1547 BFGS: 482 15:35:50 -333.530697 10.8812 BFGS: 483 15:35:50 -334.027888 10.4468 BFGS: 484 15:35:50 -334.526789 9.8101 BFGS: 485 15:35:50 -335.026533 8.9197 BFGS: 486 15:35:50 -335.528970 7.7074 BFGS: 487 15:35:50 -336.027667 6.6923 BFGS: 488 15:35:50 -336.502628 6.2328 BFGS: 489 15:35:50 -336.919128 5.4529 BFGS: 490 15:35:50 -337.238510 4.6315 BFGS: 491 15:35:50 -337.495301 3.9485 BFGS: 492 15:35:50 -337.703081 3.6083 BFGS: 493 15:35:50 -337.862782 3.6197 BFGS: 494 15:35:50 -337.998725 3.8364 BFGS: 495 15:35:51 -338.130713 3.9088 BFGS: 496 15:35:51 -338.254387 3.7566 BFGS: 497 15:35:51 -338.446555 3.2714 BFGS: 498 15:35:51 -338.607027 2.7982 BFGS: 499 15:35:51 -338.735457 2.4429 BFGS: 500 15:35:51 -338.860508 2.5860 BFGS: 501 15:35:51 -338.987390 2.6037 BFGS: 502 15:35:51 -339.118238 2.4803 BFGS: 503 15:35:51 -339.254650 2.2157 BFGS: 504 15:35:51 -339.399214 1.7938 BFGS: 505 15:35:51 -339.556532 1.7208 BFGS: 506 15:35:51 -339.724649 1.5818 BFGS: 507 15:35:51 -339.856119 1.4272 BFGS: 508 15:35:51 -339.978629 1.0773 BFGS: 509 15:35:51 -340.038296 0.8783 BFGS: 510 15:35:51 -340.080208 0.8170 BFGS: 511 15:35:51 -340.117921 0.7611 BFGS: 512 15:35:51 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0.1232 BFGS: 539 15:35:53 -340.532506 0.1086 BFGS: 540 15:35:53 -340.532808 0.1021 BFGS: 541 15:35:53 -340.533206 0.1124 BFGS: 542 15:35:53 -340.533598 0.1062 BFGS: 543 15:35:53 -340.533898 0.0968 BFGS: 544 15:35:53 -340.534088 0.0950 BFGS: 545 15:35:53 -340.534258 0.0946 BFGS: 546 15:35:53 -340.534457 0.0968 BFGS: 547 15:35:53 -340.534716 0.1102 BFGS: 548 15:35:53 -340.534975 0.1151 BFGS: 549 15:35:53 -340.535196 0.1199 BFGS: 550 15:35:53 -340.535369 0.1233 BFGS: 551 15:35:53 -340.535505 0.1229 BFGS: 552 15:35:53 -340.535601 0.1204 BFGS: 553 15:35:53 -340.535663 0.1184 BFGS: 554 15:35:53 -340.535704 0.1180 BFGS: 555 15:35:53 -340.535740 0.1190 BFGS: 556 15:35:54 -340.535776 0.1211 BFGS: 557 15:35:54 -340.535814 0.1239 BFGS: 558 15:35:54 -340.535847 0.1260 BFGS: 559 15:35:54 -340.535875 0.1267 BFGS: 560 15:35:54 -340.535904 0.1264 BFGS: 561 15:35:54 -340.535937 0.1256 BFGS: 562 15:35:54 -340.535968 0.1248 BFGS: 563 15:35:54 -340.535989 0.1248 BFGS: 564 15:35:54 -340.536002 0.1252 BFGS: 565 15:35:54 -340.536010 0.1267 BFGS: 566 15:35:54 -340.536018 0.1264 BFGS: 567 15:35:54 -340.536029 0.1263 BFGS: 568 15:35:54 -340.536040 0.1261 BFGS: 569 15:35:54 -340.536051 0.1255 BFGS: 570 15:35:54 -340.536057 0.1247 BFGS: 571 15:35:54 -340.536060 0.1240 BFGS: 572 15:35:54 -340.536061 0.1235 BFGS: 573 15:35:55 -340.536062 0.1232 BFGS: 574 15:35:55 -340.536063 0.1232 BFGS: 575 15:35:55 -340.536064 0.1233 BFGS: 576 15:35:55 -340.536064 0.1235 BFGS: 577 15:35:55 -340.536064 0.1237 BFGS: 578 15:35:55 -340.536064 0.1238 BFGS: 579 15:35:55 -340.536064 0.1240 BFGS: 580 15:35:55 -340.536064 0.1240 BFGS: 581 15:35:55 -340.536065 0.1240 BFGS: 582 15:35:55 -340.536065 0.1240 BFGS: 583 15:35:55 -340.536065 0.1240 BFGS: 584 15:35:55 -340.536065 0.1240 BFGS: 585 15:35:55 -340.536065 0.1240 BFGS: 586 15:35:55 -340.536065 0.1240 BFGS: 587 15:35:55 -340.536065 0.1240 BFGS: 588 15:35:55 -340.536065 0.1240 BFGS: 589 15:35:55 -340.536065 0.1240 BFGS: 590 15:35:55 -340.536065 0.1240 BFGS: 591 15:35:55 -340.536065 0.1240 BFGS: 592 15:35:55 -340.536065 0.1239 BFGS: 593 15:35:55 -340.536065 0.1239 BFGS: 594 15:35:55 -340.536065 0.1238 BFGS: 595 15:35:56 -340.536066 0.1237 BFGS: 596 15:35:56 -340.536069 0.1235 BFGS: 597 15:35:56 -340.536075 0.1232 BFGS: 598 15:35:56 -340.536091 0.1228 BFGS: 599 15:35:56 -340.536133 0.1221 BFGS: 600 15:35:56 -340.536241 0.1256 BFGS: 601 15:35:56 -340.536513 0.1352 BFGS: 602 15:35:56 -340.537187 0.1547 BFGS: 603 15:35:56 -340.538722 0.1843 BFGS: 604 15:35:56 -340.541518 0.1964 BFGS: 605 15:35:56 -340.544533 0.1675 BFGS: 606 15:35:56 -340.547331 0.1046 BFGS: 607 15:35:56 -340.548155 0.0581 BFGS: 608 15:35:56 -340.548274 0.0552 BFGS: 609 15:35:56 -340.548316 0.0543 BFGS: 610 15:35:56 -340.548337 0.0552 BFGS: 611 15:35:56 -340.548346 0.0563 BFGS: 612 15:35:56 -340.548354 0.0589 BFGS: 613 15:35:56 -340.548356 0.0594 BFGS: 614 15:35:56 -340.548366 0.0604 BFGS: 615 15:35:56 -340.548381 0.0609 BFGS: 616 15:35:57 -340.548426 0.0608 BFGS: 617 15:35:57 -340.548528 0.0586 BFGS: 618 15:35:57 -340.548753 0.0519 BFGS: 619 15:35:57 -340.549124 0.0454 BFGS: 620 15:35:57 -340.549489 0.0286 BFGS: 621 15:35:57 -340.549645 0.0112 BFGS: 622 15:35:57 -340.549668 0.0020 BFGS: 623 15:35:57 -340.549669 0.0005 BFGS: 624 15:35:57 -340.549669 0.0001 BFGS: 625 15:35:57 -340.549669 0.0001 BFGS: 626 15:35:57 -340.549669 0.0000 BFGS: 627 15:35:57 -340.549669 0.0000 BFGS: 628 15:35:57 -340.549669 0.0000 BFGS: 629 15:35:57 -340.549669 0.0000 BFGS: 630 15:35:57 -340.549669 0.0000 BFGS: 631 15:35:57 -340.549669 0.0000 BFGS: 632 15:35:57 -340.549669 0.0000 BFGS: 633 15:35:57 -340.549669 0.0000 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