element(s): ['S', 'Zn'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5449', '0.57751837', '5.9583492', '99.6898', '0.48166802', '0.14841705', '0.067208932', '0.067485814', '0.31915912', '0.98673625', '0.59829149', '0.92802884', '0.79737115', '0.79702117', '0.3830586', '0.71641604', '0.96892791', '0.63562654', '0.55466149', '0.55469133', '0.14020298', '0.4735753', '0.72564351', '0.39235107', '0.3109311', '0.31096737', '0.89622556', '0.22960855', '0.15424374', '0.82018442', '0.53535761', '0.87132991', '0.73651117', '0.73649038', '0.32247004', '0.65577325', '0.90826655', '0.57490157', '0.49389265', '0.4938701', '0.079379841', '0.41269501', '0.66476524', '0.33140708', '0.25000165', '0.24998798', '0.83536035', '0.16870178', '0.42068736', '0.087505286', '0.0057139717', '0.0062278988'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.81516608 0. 0.14841705] [0.0677627 0. 0.06748581] [0.65431338 0. 0.98673625] [0.25776619 0. 0.92802884] [0.79667119 0. 0.79702117] [0.04977348 0. 0.71641604] [0.30232517 0. 0.63562654] [0.55472117 0. 0.55469133] [0.80694762 0. 0.4735753 ] [0.05905863 0. 0.39235107] [0.31100364 0. 0.31096737] [0.56299154 0. 0.22960855] [0.4861251 0. 0.82018442] [0.20730221 0. 0.87132991] [0.73646959 0. 0.73649038] [0.98907646 0. 0.65577325] [0.24153659 0. 0.57490157] [0.49384755 0. 0.4938701 ] [0.74601018 0. 0.41269501] [0.99804892 0. 0.33140708] [0.24997431 0. 0.24998798] [0.50204321 0. 0.16870178] [0.75432321 0. 0.08750529] [0.00674183 0. 0.0062279 ]] spacegroup = 8 cell = [[6.5449, 0, 0], [0, 3.7798, 0], [-6.5260812735683, 0, 38.440465052608]] ========================================= Step Time Energy fmax BFGS: 0 13:27:13 -135.473633 4.941077 BFGS: 1 13:27:14 -136.346600 3.723504 BFGS: 2 13:27:14 -137.236927 3.400345 BFGS: 3 13:27:14 -138.151249 3.446448 BFGS: 4 13:27:14 -139.095273 3.705067 BFGS: 5 13:27:15 -140.077028 4.092276 BFGS: 6 13:27:15 -141.105897 4.559019 BFGS: 7 13:27:15 -142.187691 5.069421 BFGS: 8 13:27:15 -143.327142 5.595736 BFGS: 9 13:27:15 -144.525321 6.107053 BFGS: 10 13:27:15 -145.779475 6.582168 BFGS: 11 13:27:15 -147.082800 6.989932 BFGS: 12 13:27:15 -148.421464 7.293178 BFGS: 13 13:27:16 -149.777349 7.477183 BFGS: 14 13:27:16 -151.129958 7.526744 BFGS: 15 13:27:16 -152.467841 7.429009 BFGS: 16 13:27:16 -153.776486 7.183564 BFGS: 17 13:27:16 -155.044385 6.805424 BFGS: 18 13:27:17 -156.265702 6.328360 BFGS: 19 13:27:17 -157.434513 5.793887 BFGS: 20 13:27:17 -158.551042 5.229223 BFGS: 21 13:27:18 -159.617363 4.641513 BFGS: 22 13:27:18 -160.621509 4.065318 BFGS: 23 13:27:19 -161.464139 3.647288 BFGS: 24 13:27:19 -162.203479 3.597920 BFGS: 25 13:27:19 -162.872932 3.553279 BFGS: 26 13:27:20 -163.492386 3.511507 BFGS: 27 13:27:21 -164.075521 3.472176 BFGS: 28 13:27:21 -164.631198 3.434467 BFGS: 29 13:27:21 -165.165539 3.398365 BFGS: 30 13:27:21 -165.682745 3.363895 BFGS: 31 13:27:21 -166.185935 3.331086 BFGS: 32 13:27:22 -166.677251 3.299824 BFGS: 33 13:27:22 -167.158256 3.270007 BFGS: 34 13:27:22 -167.630094 3.241516 BFGS: 35 13:27:22 -168.093602 3.214230 BFGS: 36 13:27:22 -168.549384 3.188012 BFGS: 37 13:27:22 -168.997878 3.162712 BFGS: 38 13:27:22 -169.439396 3.138163 BFGS: 39 13:27:22 -169.874162 3.114187 BFGS: 40 13:27:23 -170.302338 3.090592 BFGS: 41 13:27:23 -170.724048 3.067180 BFGS: 42 13:27:23 -171.139388 3.043794 BFGS: 43 13:27:23 -171.548438 3.020144 BFGS: 44 13:27:23 -171.951263 2.996074 BFGS: 45 13:27:24 -172.347923 2.971396 BFGS: 46 13:27:24 -172.738474 2.945932 BFGS: 47 13:27:24 -173.122967 2.919538 BFGS: 48 13:27:24 -173.501456 2.898972 BFGS: 49 13:27:25 -173.874080 2.940988 BFGS: 50 13:27:25 -174.240843 2.980619 BFGS: 51 13:27:25 -174.601750 3.017194 BFGS: 52 13:27:26 -174.956866 3.050334 BFGS: 53 13:27:26 -175.306251 3.079658 BFGS: 54 13:27:26 -175.649954 3.104869 BFGS: 55 13:27:26 -175.988014 3.125702 BFGS: 56 13:27:27 -176.320451 3.141978 BFGS: 57 13:27:27 -176.647273 3.153517 BFGS: 58 13:27:27 -176.968440 3.160228 BFGS: 59 13:27:27 -177.283914 3.162040 BFGS: 60 13:27:27 -177.593723 3.158927 BFGS: 61 13:27:27 -177.897857 3.151398 BFGS: 62 13:27:27 -178.196015 3.138478 BFGS: 63 13:27:27 -178.488205 3.121665 BFGS: 64 13:27:28 -178.774280 3.099312 BFGS: 65 13:27:28 -179.054160 3.071735 BFGS: 66 13:27:28 -179.328007 3.058839 BFGS: 67 13:27:28 -179.595500 3.022080 BFGS: 68 13:27:28 -179.856476 2.983278 BFGS: 69 13:27:28 -180.110868 2.938828 BFGS: 70 13:27:29 -180.358446 2.889506 BFGS: 71 13:27:29 -180.599019 2.836865 BFGS: 72 13:27:29 -180.832459 2.779545 BFGS: 73 13:27:29 -181.058690 2.719089 BFGS: 74 13:27:29 -181.277598 2.654117 BFGS: 75 13:27:30 -181.489147 2.580703 BFGS: 76 13:27:30 -181.693230 2.508699 BFGS: 77 13:27:30 -181.889825 2.434253 BFGS: 78 13:27:30 -182.078902 2.353059 BFGS: 79 13:27:30 -182.260501 2.271865 BFGS: 80 13:27:31 -182.434587 2.186683 BFGS: 81 13:27:31 -182.601230 2.099652 BFGS: 82 13:27:31 -182.760466 2.008117 BFGS: 83 13:27:31 -182.912409 1.916020 BFGS: 84 13:27:31 -183.057130 1.817480 BFGS: 85 13:27:31 -183.194846 1.721183 BFGS: 86 13:27:31 -183.325615 1.615152 BFGS: 87 13:27:31 -183.449760 1.519039 BFGS: 88 13:27:31 -183.567306 1.400426 BFGS: 89 13:27:31 -183.678739 1.314802 BFGS: 90 13:27:31 -183.783876 1.175515 BFGS: 91 13:27:31 -183.883633 1.104048 BFGS: 92 13:27:31 -183.977702 0.955791 BFGS: 93 13:27:31 -184.066908 0.867393 BFGS: 94 13:27:31 -184.151416 0.766540 BFGS: 95 13:27:31 -184.231932 0.777591 BFGS: 96 13:27:31 -184.308863 0.787085 BFGS: 97 13:27:31 -184.382779 0.794368 BFGS: 98 13:27:31 -184.454135 0.798910 BFGS: 99 13:27:31 -184.523563 0.799895 BFGS: 100 13:27:31 -184.591518 0.795169 BFGS: 101 13:27:32 -184.658694 0.783469 BFGS: 102 13:27:32 -184.725729 0.763855 BFGS: 103 13:27:32 -184.793398 0.734484 BFGS: 104 13:27:32 -184.862699 0.735123 BFGS: 105 13:27:32 -184.935100 0.802618 BFGS: 106 13:27:32 -185.012068 0.867139 BFGS: 107 13:27:33 -185.096586 0.927262 BFGS: 108 13:27:33 -185.193571 0.981133 BFGS: 109 13:27:33 -185.309760 1.023507 BFGS: 110 13:27:33 -185.430967 1.036591 BFGS: 111 13:27:33 -185.565578 1.012296 BFGS: 112 13:27:33 -185.708425 0.944395 BFGS: 113 13:27:33 -185.827753 0.854865 BFGS: 114 13:27:33 -185.932803 0.750786 BFGS: 115 13:27:33 -186.025897 0.638950 BFGS: 116 13:27:33 -186.107791 0.523973 BFGS: 117 13:27:33 -186.179383 0.410545 BFGS: 118 13:27:33 -186.242383 0.425057 BFGS: 119 13:27:34 -186.299444 0.496829 BFGS: 120 13:27:34 -186.354008 0.567373 BFGS: 121 13:27:34 -186.409820 0.636721 BFGS: 122 13:27:34 -186.470106 0.705573 BFGS: 123 13:27:34 -186.536969 0.774756 BFGS: 124 13:27:34 -186.611176 0.844466 BFGS: 125 13:27:34 -186.692108 0.916391 BFGS: 126 13:27:34 -186.777857 0.989827 BFGS: 127 13:27:34 -186.861833 1.068561 BFGS: 128 13:27:34 -186.937788 1.141847 BFGS: 129 13:27:35 -187.152161 1.770913 BFGS: 130 13:27:35 -187.348917 2.221800 BFGS: 131 13:27:35 -187.541121 2.745722 BFGS: 132 13:27:35 -187.767741 3.310535 BFGS: 133 13:27:35 -188.186606 3.630266 BFGS: 134 13:27:35 -188.611765 4.043504 BFGS: 135 13:27:35 -189.096515 4.471262 BFGS: 136 13:27:35 -189.578525 4.944709 BFGS: 137 13:27:35 -190.064712 5.309684 BFGS: 138 13:27:36 -190.506243 5.550478 BFGS: 139 13:27:36 -190.882751 5.663070 BFGS: 140 13:27:36 -191.386239 6.030973 BFGS: 141 13:27:36 -191.941158 6.412553 BFGS: 142 13:27:36 -192.528915 6.738404 BFGS: 143 13:27:36 -193.155454 6.978525 BFGS: 144 13:27:36 -193.824972 7.082794 BFGS: 145 13:27:36 -194.531641 6.982465 BFGS: 146 13:27:36 -195.264480 6.615477 BFGS: 147 13:27:36 -195.992723 6.037580 BFGS: 148 13:27:36 -196.594835 5.392758 BFGS: 149 13:27:36 -197.192943 4.653618 BFGS: 150 13:27:36 -197.790170 3.807679 BFGS: 151 13:27:36 -198.388265 3.342497 BFGS: 152 13:27:36 -198.988781 3.311287 BFGS: 153 13:27:36 -199.593485 4.018930 BFGS: 154 13:27:36 -200.204825 5.759052 BFGS: 155 13:27:36 -200.818430 8.407154 BFGS: 156 13:27:37 -201.415656 11.515966 BFGS: 157 13:27:37 -202.046803 14.296126 BFGS: 158 13:27:37 -202.729749 17.741159 BFGS: 159 13:27:37 -203.512178 21.086971 BFGS: 160 13:27:37 -204.406342 24.069624 BFGS: 161 13:27:37 -205.343471 26.524394 BFGS: 162 13:27:37 -206.289660 28.793955 BFGS: 163 13:27:37 -207.226215 30.917644 BFGS: 164 13:27:37 -208.180522 32.852323 BFGS: 165 13:27:38 -209.004204 34.434304 BFGS: 166 13:27:38 -209.748383 35.716431 BFGS: 167 13:27:38 -210.345273 36.840011 BFGS: 168 13:27:38 -211.061747 37.758673 BFGS: 169 13:27:38 -211.422402 38.599294 BFGS: 170 13:27:38 -212.254956 39.137599 BFGS: 171 13:27:38 -213.064842 38.556436 BFGS: 172 13:27:38 -214.680455 39.686848 BFGS: 173 13:27:38 -216.039744 41.428160 BFGS: 174 13:27:39 -217.641038 40.120506 BFGS: 175 13:27:39 -218.903736 38.881263 BFGS: 176 13:27:39 -221.144403 35.244761 BFGS: 177 13:27:39 -223.385880 31.355125 BFGS: 178 13:27:39 -225.620333 27.614510 BFGS: 179 13:27:39 -227.814924 23.931384 BFGS: 180 13:27:39 -229.811079 20.714888 BFGS: 181 13:27:39 -231.317275 18.436643 BFGS: 182 13:27:39 -232.516969 17.821252 BFGS: 183 13:27:39 -233.555078 17.570677 BFGS: 184 13:27:39 -234.527064 17.492356 BFGS: 185 13:27:39 -235.477066 17.503907 BFGS: 186 13:27:39 -236.428214 17.586793 BFGS: 187 13:27:39 -237.394657 17.723876 BFGS: 188 13:27:39 -238.373190 17.919663 BFGS: 189 13:27:40 -239.367262 18.166791 BFGS: 190 13:27:40 -240.366429 18.469981 BFGS: 191 13:27:40 -241.375463 18.814784 BFGS: 192 13:27:40 -242.393909 19.177197 BFGS: 193 13:27:40 -243.419832 19.525240 BFGS: 194 13:27:40 -244.445834 19.816186 BFGS: 195 13:27:40 -245.470922 20.026601 BFGS: 196 13:27:40 -246.480019 20.102418 BFGS: 197 13:27:40 -247.474635 20.084267 BFGS: 198 13:27:40 -248.437805 20.713473 BFGS: 199 13:27:41 -249.378969 21.302952 BFGS: 200 13:27:41 -250.290973 21.773100 BFGS: 201 13:27:41 -251.192043 22.226448 BFGS: 202 13:27:41 -252.072145 22.553711 BFGS: 203 13:27:41 -252.961822 22.909434 BFGS: 204 13:27:41 -253.823020 23.072941 BFGS: 205 13:27:41 -254.723200 23.376061 BFGS: 206 13:27:41 -255.556622 23.320488 BFGS: 207 13:27:41 -256.462030 23.578676 BFGS: 208 13:27:41 -257.260428 23.387591 BFGS: 209 13:27:41 -258.132926 23.514621 BFGS: 210 13:27:42 -258.926803 23.404399 BFGS: 211 13:27:42 -259.776115 23.436642 BFGS: 212 13:27:42 -260.604391 23.440711 BFGS: 213 13:27:42 -261.474247 23.448214 BFGS: 214 13:27:42 -262.355958 23.467895 BFGS: 215 13:27:42 -263.264684 23.456786 BFGS: 216 13:27:42 -264.185944 23.438338 BFGS: 217 13:27:43 -265.125969 23.395154 BFGS: 218 13:27:43 -266.077999 23.341283 BFGS: 219 13:27:43 -267.048401 23.271137 BFGS: 220 13:27:44 -268.031803 23.212599 BFGS: 221 13:27:44 -269.033863 23.179265 BFGS: 222 13:27:45 -270.049677 23.185684 BFGS: 223 13:27:45 -271.087208 23.281294 BFGS: 224 13:27:46 -272.139064 23.384044 BFGS: 225 13:27:46 -273.201960 23.638866 BFGS: 226 13:27:46 -274.287887 23.741463 BFGS: 227 13:27:46 -275.353635 23.955524 BFGS: 228 13:27:46 -276.441008 23.883404 BFGS: 229 13:27:46 -277.463307 23.736290 BFGS: 230 13:27:46 -278.466454 23.353817 BFGS: 231 13:27:46 -279.430662 22.671661 BFGS: 232 13:27:46 -280.425661 21.966479 BFGS: 233 13:27:47 -281.341736 20.799302 BFGS: 234 13:27:47 -282.318222 19.957595 BFGS: 235 13:27:47 -283.175434 18.391651 BFGS: 236 13:27:47 -284.135644 17.577047 BFGS: 237 13:27:47 -284.978847 15.981800 BFGS: 238 13:27:47 -285.911389 15.059964 BFGS: 239 13:27:47 -286.822204 14.971512 BFGS: 240 13:27:48 -287.787872 15.016649 BFGS: 241 13:27:48 -288.769659 14.856186 BFGS: 242 13:27:48 -289.779099 14.816977 BFGS: 243 13:27:48 -290.804345 14.602474 BFGS: 244 13:27:48 -291.832927 14.548683 BFGS: 245 13:27:48 -292.876932 14.278634 BFGS: 246 13:27:48 -293.906333 14.240826 BFGS: 247 13:27:48 -294.954504 13.928033 BFGS: 248 13:27:49 -295.978358 13.888461 BFGS: 249 13:27:49 -297.022297 13.582484 BFGS: 250 13:27:49 -298.040503 13.502758 BFGS: 251 13:27:49 -299.080715 13.207876 BFGS: 252 13:27:50 -300.099036 13.066409 BFGS: 253 13:27:50 -301.154105 12.741645 BFGS: 254 13:27:50 -302.192059 12.527549 BFGS: 255 13:27:50 -303.292450 12.141993 BFGS: 256 13:27:50 -304.368827 11.885168 BFGS: 257 13:27:50 -305.519957 11.488191 BFGS: 258 13:27:50 -306.631280 11.394796 BFGS: 259 13:27:51 -307.797451 11.457674 BFGS: 260 13:27:51 -308.936684 11.445890 BFGS: 261 13:27:51 -310.097204 11.403646 BFGS: 262 13:27:51 -311.253864 11.372142 BFGS: 263 13:27:51 -312.410498 11.251511 BFGS: 264 13:27:51 -313.571317 11.179778 BFGS: 265 13:27:51 -314.725586 11.021625 BFGS: 266 13:27:51 -315.877722 10.916921 BFGS: 267 13:27:51 -317.017753 10.754845 BFGS: 268 13:27:51 -318.152955 10.631659 BFGS: 269 13:27:51 -319.275269 10.476359 BFGS: 270 13:27:52 -320.390744 10.341388 BFGS: 271 13:27:52 -321.495746 10.189083 BFGS: 272 13:27:52 -322.594727 10.044988 BFGS: 273 13:27:52 -323.687619 9.892133 BFGS: 274 13:27:52 -324.773562 9.738386 BFGS: 275 13:27:52 -325.853738 9.577580 BFGS: 276 13:27:52 -326.929064 9.411778 BFGS: 277 13:27:52 -327.997288 9.238981 BFGS: 278 13:27:52 -329.061106 9.062046 BFGS: 279 13:27:52 -330.117944 8.876216 BFGS: 280 13:27:52 -331.170777 8.686079 BFGS: 281 13:27:52 -332.217168 8.488662 BFGS: 282 13:27:52 -333.259730 8.286677 BFGS: 283 13:27:52 -334.297738 8.194150 BFGS: 284 13:27:52 -335.331695 8.133770 BFGS: 285 13:27:53 -336.360621 8.069453 BFGS: 286 13:27:53 -337.383540 7.999937 BFGS: 287 13:27:53 -338.399058 7.923644 BFGS: 288 13:27:53 -339.405808 7.840601 BFGS: 289 13:27:53 -340.398327 7.750777 BFGS: 290 13:27:53 -341.373743 7.653480 BFGS: 291 13:27:53 -342.322971 7.546983 BFGS: 292 13:27:53 -343.245155 7.426285 BFGS: 293 13:27:53 -344.131529 7.291555 BFGS: 294 13:27:53 -344.982657 7.140505 BFGS: 295 13:27:53 -345.798932 6.972484 BFGS: 296 13:27:53 -346.584523 6.789210 BFGS: 297 13:27:54 -347.341847 6.594115 BFGS: 298 13:27:54 -348.076156 6.390731 BFGS: 299 13:27:54 -348.788144 6.184438 BFGS: 300 13:27:54 -349.485833 5.976730 BFGS: 301 13:27:54 -350.171405 5.771415 BFGS: 302 13:27:54 -350.852721 5.568716 BFGS: 303 13:27:54 -351.531710 5.369431 BFGS: 304 13:27:54 -352.214798 5.253744 BFGS: 305 13:27:54 -352.900771 5.137166 BFGS: 306 13:27:54 -353.599452 4.882490 BFGS: 307 13:27:54 -354.298477 4.792596 BFGS: 308 13:27:54 -355.020718 4.609009 BFGS: 309 13:27:54 -355.718914 4.606243 BFGS: 310 13:27:54 -356.443005 4.102890 BFGS: 311 13:27:55 -357.143724 3.816711 BFGS: 312 13:27:55 -357.840282 3.639491 BFGS: 313 13:27:55 -358.515942 3.472814 BFGS: 314 13:27:55 -359.171899 3.314684 BFGS: 315 13:27:55 -359.813866 3.165896 BFGS: 316 13:27:55 -360.442173 3.022925 BFGS: 317 13:27:55 -361.066893 2.887731 BFGS: 318 13:27:55 -361.686744 2.915592 BFGS: 319 13:27:56 -362.311856 3.340808 BFGS: 320 13:27:56 -362.939590 3.790877 BFGS: 321 13:27:57 -363.578065 4.246593 BFGS: 322 13:27:57 -364.223945 4.712492 BFGS: 323 13:27:57 -364.881910 5.182871 BFGS: 324 13:27:57 -365.548430 5.660960 BFGS: 325 13:27:57 -366.225774 6.139313 BFGS: 326 13:27:57 -366.910171 6.621907 BFGS: 327 13:27:58 -367.604373 7.091927 BFGS: 328 13:27:58 -368.302060 7.562752 BFGS: 329 13:27:58 -369.005738 8.016139 BFGS: 330 13:27:58 -369.711621 8.464424 BFGS: 331 13:27:58 -370.423251 8.888360 BFGS: 332 13:27:58 -371.132599 9.301703 BFGS: 333 13:27:58 -371.842191 9.687959 BFGS: 334 13:27:58 -372.549139 10.053734 BFGS: 335 13:27:58 -373.253992 10.390244 BFGS: 336 13:27:58 -373.953657 10.701930 BFGS: 337 13:27:58 -374.649721 10.982258 BFGS: 338 13:27:58 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25.321590 BFGS: 981 13:28:50 -569.570007 24.457515 BFGS: 982 13:28:50 -570.096750 23.506404 BFGS: 983 13:28:50 -570.633456 22.646375 BFGS: 984 13:28:50 -571.181448 21.659664 BFGS: 985 13:28:50 -571.736926 20.806911 BFGS: 986 13:28:50 -572.303757 19.795771 BFGS: 987 13:28:50 -572.876947 18.923075 BFGS: 988 13:28:50 -573.461497 17.903907 BFGS: 989 13:28:50 -574.050296 17.019975 BFGS: 990 13:28:50 -574.650514 15.999000 BFGS: 991 13:28:50 -575.253875 15.111266 BFGS: 992 13:28:51 -575.866917 14.102317 BFGS: 993 13:28:51 -576.483215 13.194457 BFGS: 994 13:28:51 -577.105980 12.203941 BFGS: 995 13:28:51 -577.730851 12.142466 BFGS: 996 13:28:51 -578.362395 12.093438 BFGS: 997 13:28:51 -578.995406 12.038624 BFGS: 998 13:28:51 -579.633660 11.965672 BFGS: 999 13:28:51 -580.273842 11.850184 BFGS: 1000 13:28:51 -580.918625 11.700199 BFGS: 1001 13:28:51 -581.568775 11.479273 BFGS: 1002 13:28:52 -582.225687 11.203407 BFGS: 1003 13:28:52 -582.858369 10.832323 BFGS: 1004 13:28:52 -583.460307 10.417890 BFGS: 1005 13:28:52 -584.048412 9.902389 BFGS: 1006 13:28:52 -584.629738 9.354695 BFGS: 1007 13:28:52 -585.220964 8.716745 BFGS: 1008 13:28:52 -585.825173 8.073184 BFGS: 1009 13:28:52 -586.457581 7.357816 BFGS: 1010 13:28:52 -587.116567 6.672042 BFGS: 1011 13:28:52 -587.731844 6.039112 BFGS: 1012 13:28:52 -588.270434 5.563998 BFGS: 1013 13:28:52 -588.753173 5.181580 BFGS: 1014 13:28:53 -589.196507 4.904863 BFGS: 1015 13:28:53 -589.612955 4.686768 BFGS: 1016 13:28:53 -590.009628 4.529304 BFGS: 1017 13:28:53 -590.393155 4.409967 BFGS: 1018 13:28:53 -590.765184 4.324066 BFGS: 1019 13:28:53 -591.130438 4.434265 BFGS: 1020 13:28:53 -591.488567 4.540278 BFGS: 1021 13:28:53 -591.842833 4.642876 BFGS: 1022 13:28:53 -592.192252 4.739947 BFGS: 1023 13:28:53 -592.539397 4.833533 BFGS: 1024 13:28:54 -592.883165 4.921843 BFGS: 1025 13:28:54 -593.225181 5.004264 BFGS: 1026 13:28:54 -593.561806 5.080696 BFGS: 1027 13:28:54 -593.893151 5.150571 BFGS: 1028 13:28:54 -594.220678 5.213220 BFGS: 1029 13:28:54 -594.543371 5.269708 BFGS: 1030 13:28:54 -594.862471 5.318245 BFGS: 1031 13:28:54 -595.177153 5.360133 BFGS: 1032 13:28:55 -595.487938 5.394366 BFGS: 1033 13:28:55 -595.795108 5.420535 BFGS: 1034 13:28:55 -596.098453 5.439645 BFGS: 1035 13:28:55 -596.398557 5.449137 BFGS: 1036 13:28:55 -596.695591 5.450726 BFGS: 1037 13:28:55 -596.990136 5.441927 BFGS: 1038 13:28:56 -597.281772 5.422326 BFGS: 1039 13:28:56 -597.572484 5.391084 BFGS: 1040 13:28:56 -597.862415 5.347361 BFGS: 1041 13:28:56 -598.151879 5.290280 BFGS: 1042 13:28:56 -598.442469 5.217835 BFGS: 1043 13:28:56 -598.735247 5.129229 BFGS: 1044 13:28:56 -599.031294 5.022394 BFGS: 1045 13:28:56 -599.330936 4.898401 BFGS: 1046 13:28:57 -599.636453 4.749999 BFGS: 1047 13:28:57 -599.949016 4.577967 BFGS: 1048 13:28:57 -600.268103 4.446620 BFGS: 1049 13:28:57 -600.595204 4.577417 BFGS: 1050 13:28:57 -600.927731 4.753518 BFGS: 1051 13:28:57 -601.264526 4.990389 BFGS: 1052 13:28:57 -601.604343 5.313249 BFGS: 1053 13:28:57 -601.939516 5.758601 BFGS: 1054 13:28:57 -602.220267 6.298064 BFGS: 1055 13:28:58 -602.485750 6.856862 BFGS: 1056 13:28:58 -602.715291 7.146973 BFGS: 1057 13:28:58 -602.943530 7.301897 BFGS: 1058 13:28:58 -603.164270 7.370739 BFGS: 1059 13:28:58 -603.372486 7.378851 BFGS: 1060 13:28:58 -603.561369 7.314826 BFGS: 1061 13:28:59 -603.731484 7.184866 BFGS: 1062 13:28:59 -603.882270 6.980662 BFGS: 1063 13:28:59 -604.006287 6.708141 BFGS: 1064 13:28:59 -604.128486 6.523864 BFGS: 1065 13:28:59 -604.232142 6.373293 BFGS: 1066 13:28:59 -604.332366 6.303480 BFGS: 1067 13:28:59 -604.428746 6.231251 BFGS: 1068 13:28:59 -604.522570 6.156639 BFGS: 1069 13:29:00 -604.610242 6.106880 BFGS: 1070 13:29:00 -604.679801 6.056853 BFGS: 1071 13:29:00 -604.721077 6.043780 BFGS: 1072 13:29:00 -604.760990 6.015848 BFGS: 1073 13:29:00 -604.816718 5.972536 BFGS: 1074 13:29:00 -604.894006 5.893257 BFGS: 1075 13:29:00 -604.980358 5.855417 BFGS: 1076 13:29:00 -605.064791 5.867786 BFGS: 1077 13:29:00 -605.140227 5.761170 BFGS: 1078 13:29:00 -605.216060 5.632686 BFGS: 1079 13:29:00 -605.302328 5.158126 BFGS: 1080 13:29:00 -605.391084 4.830428 BFGS: 1081 13:29:01 -605.488987 4.407273 BFGS: 1082 13:29:01 -605.589079 4.328443 BFGS: 1083 13:29:01 -605.673138 4.355563 BFGS: 1084 13:29:01 -605.740417 4.521196 BFGS: 1085 13:29:01 -605.805278 4.540226 BFGS: 1086 13:29:01 -605.873450 4.380980 BFGS: 1087 13:29:02 -605.936578 3.991747 BFGS: 1088 13:29:02 -605.988005 3.629346 BFGS: 1089 13:29:02 -606.032800 3.407134 BFGS: 1090 13:29:02 -606.087441 3.339223 BFGS: 1091 13:29:02 -606.146107 3.407299 BFGS: 1092 13:29:03 -606.200132 3.498513 BFGS: 1093 13:29:03 -606.247617 3.581054 BFGS: 1094 13:29:03 -606.294976 3.578450 BFGS: 1095 13:29:03 -606.341628 3.524828 BFGS: 1096 13:29:04 -606.382739 3.300486 BFGS: 1097 13:29:04 -606.419636 2.998963 BFGS: 1098 13:29:04 -606.457451 2.614630 BFGS: 1099 13:29:04 -606.500561 2.305220 BFGS: 1100 13:29:04 -606.546464 2.138338 BFGS: 1101 13:29:04 -606.587852 2.206674 BFGS: 1102 13:29:04 -606.620467 2.361795 BFGS: 1103 13:29:04 -606.653384 2.533396 BFGS: 1104 13:29:04 -606.683361 2.641296 BFGS: 1105 13:29:04 -606.708027 2.659229 BFGS: 1106 13:29:04 -606.728037 2.564568 BFGS: 1107 13:29:05 -606.747508 2.390548 BFGS: 1108 13:29:05 -606.773350 2.077727 BFGS: 1109 13:29:05 -606.802584 1.908791 BFGS: 1110 13:29:05 -606.828733 1.686510 BFGS: 1111 13:29:05 -606.845147 1.544605 BFGS: 1112 13:29:05 -606.854827 1.547140 BFGS: 1113 13:29:05 -606.863194 1.678505 BFGS: 1114 13:29:05 -606.871524 1.864855 BFGS: 1115 13:29:06 -606.880438 2.056954 BFGS: 1116 13:29:06 -606.887987 2.080588 BFGS: 1117 13:29:06 -606.894074 1.919443 BFGS: 1118 13:29:06 -606.898729 1.623842 BFGS: 1119 13:29:06 -606.902658 1.491275 BFGS: 1120 13:29:06 -606.906523 1.402473 BFGS: 1121 13:29:06 -606.911287 1.329424 BFGS: 1122 13:29:06 -606.917780 1.268187 BFGS: 1123 13:29:06 -606.926259 1.242405 BFGS: 1124 13:29:07 -606.934817 1.251757 BFGS: 1125 13:29:07 -606.940649 1.278985 BFGS: 1126 13:29:07 -606.943900 1.281026 BFGS: 1127 13:29:07 -606.946210 1.255341 BFGS: 1128 13:29:07 -606.948653 1.247246 BFGS: 1129 13:29:07 -606.950987 1.252498 BFGS: 1130 13:29:07 -606.952902 1.262457 BFGS: 1131 13:29:07 -606.954027 1.282425 BFGS: 1132 13:29:07 -606.954756 1.306228 BFGS: 1133 13:29:07 -606.955460 1.328431 BFGS: 1134 13:29:07 -606.956358 1.346085 BFGS: 1135 13:29:07 -606.957482 1.348043 BFGS: 1136 13:29:08 -606.958630 1.326000 BFGS: 1137 13:29:08 -606.959572 1.287406 BFGS: 1138 13:29:08 -606.960426 1.244658 BFGS: 1139 13:29:08 -606.961569 1.192626 BFGS: 1140 13:29:08 -606.963274 1.128337 BFGS: 1141 13:29:08 -606.965278 1.068481 BFGS: 1142 13:29:09 -606.966811 1.095592 BFGS: 1143 13:29:09 -606.967650 1.139069 BFGS: 1144 13:29:09 -606.968265 1.164904 BFGS: 1145 13:29:09 -606.969119 1.170319 BFGS: 1146 13:29:09 -606.970247 1.136974 BFGS: 1147 13:29:09 -606.971439 1.065585 BFGS: 1148 13:29:09 -606.972670 0.975931 BFGS: 1149 13:29:09 -606.973606 0.914169 BFGS: 1150 13:29:10 -606.974438 0.890024 BFGS: 1151 13:29:10 -606.975029 0.899559 BFGS: 1152 13:29:10 -606.975292 0.919135 BFGS: 1153 13:29:10 -606.975406 0.929378 BFGS: 1154 13:29:10 -606.975505 0.933151 BFGS: 1155 13:29:10 -606.975674 0.933075 BFGS: 1156 13:29:10 -606.976020 0.926931 BFGS: 1157 13:29:10 -606.976742 0.910237 BFGS: 1158 13:29:11 -606.977932 0.882382 BFGS: 1159 13:29:11 -606.979196 0.852572 BFGS: 1160 13:29:11 -606.979952 0.841816 BFGS: 1161 13:29:11 -606.980204 0.848266 BFGS: 1162 13:29:11 -606.980389 0.853053 BFGS: 1163 13:29:11 -606.980730 0.858271 BFGS: 1164 13:29:11 -606.981532 0.857732 BFGS: 1165 13:29:11 -606.982940 0.841357 BFGS: 1166 13:29:11 -606.984628 0.802419 BFGS: 1167 13:29:11 -606.985907 0.838623 BFGS: 1168 13:29:11 -606.986310 0.859871 BFGS: 1169 13:29:11 -606.986473 0.860746 BFGS: 1170 13:29:11 -606.986593 0.856261 BFGS: 1171 13:29:11 -606.986789 0.847094 BFGS: 1172 13:29:11 -606.987055 0.837512 BFGS: 1173 13:29:11 -606.987575 0.848842 BFGS: 1174 13:29:11 -606.988619 0.878949 BFGS: 1175 13:29:11 -606.990814 0.899279 BFGS: 1176 13:29:11 -606.993373 0.886683 BFGS: 1177 13:29:11 -606.996115 0.850618 BFGS: 1178 13:29:12 -606.998721 0.834794 BFGS: 1179 13:29:12 -607.001011 0.846051 BFGS: 1180 13:29:12 -607.002428 0.863607 BFGS: 1181 13:29:12 -607.002779 0.869957 BFGS: 1182 13:29:12 -607.003398 0.868880 BFGS: 1183 13:29:12 -607.004318 0.859581 BFGS: 1184 13:29:12 -607.006750 0.838741 BFGS: 1185 13:29:12 -607.010386 0.777264 BFGS: 1186 13:29:12 -607.013833 0.715286 BFGS: 1187 13:29:12 -607.017145 0.656325 BFGS: 1188 13:29:12 -607.020244 0.597524 BFGS: 1189 13:29:12 -607.023105 0.542247 BFGS: 1190 13:29:12 -607.025580 0.486844 BFGS: 1191 13:29:12 -607.027665 0.431817 BFGS: 1192 13:29:12 -607.029338 0.378932 BFGS: 1193 13:29:12 -607.030586 0.329302 BFGS: 1194 13:29:12 -607.031405 0.284646 BFGS: 1195 13:29:12 -607.031805 0.247690 BFGS: 1196 13:29:13 -607.031881 0.236462 BFGS: 1197 13:29:13 -607.031927 0.228499 BFGS: 1198 13:29:13 -607.031995 0.218956 BFGS: 1199 13:29:13 -607.032130 0.208392 BFGS: 1200 13:29:13 -607.032470 0.196910 BFGS: 1201 13:29:13 -607.033174 0.200171 BFGS: 1202 13:29:13 -607.034289 0.208754 BFGS: 1203 13:29:13 -607.035247 0.183770 BFGS: 1204 13:29:13 -607.035593 0.177019 BFGS: 1205 13:29:13 -607.035645 0.186486 BFGS: 1206 13:29:13 -607.035658 0.186185 BFGS: 1207 13:29:13 -607.035670 0.179853 BFGS: 1208 13:29:13 -607.035683 0.172654 BFGS: 1209 13:29:13 -607.035723 0.154392 BFGS: 1210 13:29:13 -607.035806 0.139410 BFGS: 1211 13:29:13 -607.036020 0.139247 BFGS: 1212 13:29:13 -607.036501 0.132690 BFGS: 1213 13:29:13 -607.037461 0.155934 BFGS: 1214 13:29:13 -607.038403 0.149021 BFGS: 1215 13:29:14 -607.039209 0.135274 BFGS: 1216 13:29:14 -607.039772 0.089136 BFGS: 1217 13:29:14 -607.039923 0.036946 BFGS: 1218 13:29:14 -607.039929 0.032315 BFGS: 1219 13:29:14 -607.039932 0.032139 BFGS: 1220 13:29:14 -607.039933 0.031974 BFGS: 1221 13:29:14 -607.039933 0.031688 BFGS: 1222 13:29:14 -607.039934 0.031630 BFGS: 1223 13:29:15 -607.039936 0.031527 BFGS: 1224 13:29:15 -607.039940 0.031525 BFGS: 1225 13:29:15 -607.039951 0.037469 BFGS: 1226 13:29:15 -607.039978 0.045597 BFGS: 1227 13:29:15 -607.040039 0.054272 BFGS: 1228 13:29:16 -607.040150 0.056079 BFGS: 1229 13:29:16 -607.040282 0.040484 BFGS: 1230 13:29:16 -607.040356 0.014706 BFGS: 1231 13:29:16 -607.040370 0.001920 BFGS: 1232 13:29:17 -607.040371 0.000272 BFGS: 1233 13:29:17 -607.040371 0.000068 BFGS: 1234 13:29:17 -607.040371 0.000025 BFGS: 1235 13:29:17 -607.040371 0.000004 BFGS: 1236 13:29:17 -607.040371 0.000001 BFGS: 1237 13:29:17 -607.040371 0.000000 BFGS: 1238 13:29:18 -607.040371 0.000000 BFGS: 1239 13:29:18 -607.040371 0.000000 BFGS: 1240 13:29:18 -607.040371 0.000000 BFGS: 1241 13:29:18 -607.040371 0.000000 Minimization converged after 1241 steps. Maximum force component: 4.213713819162155e-09 eV/Angstrom Maximum stress component: 7.430868362953843e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[8.49294902e-01 0.00000000e+00 8.45686814e-02] [3.49294902e-01 5.00000000e-01 8.45686814e-02] [4.38995176e-01 0.00000000e+00 2.75043163e-02] [9.38995176e-01 5.00000000e-01 2.75043163e-02] [4.54086210e-01 3.05577872e-31 9.44768615e-01] [9.54086210e-01 5.00000000e-01 9.44768615e-01] [1.53714453e-01 3.29083862e-31 1.48990235e-02] [6.53714453e-01 5.00000000e-01 1.48990235e-02] [4.87392101e-01 5.17131784e-31 7.91430026e-01] [9.87392101e-01 5.00000000e-01 7.91430026e-01] [7.42299125e-01 2.58565892e-31 7.78702655e-01] [2.42299125e-01 5.00000000e-01 7.78702655e-01] [7.87530693e-03 4.70119803e-31 7.21086407e-01] [5.07875307e-01 5.00000000e-01 7.21086407e-01] [7.75335309e-02 1.64541931e-31 4.79510907e-01] [5.77533531e-01 5.00000000e-01 4.79510907e-01] [8.50279077e-01 0.00000000e+00 3.97203071e-01] [3.50279077e-01 5.00000000e-01 3.97203071e-01] [5.95844330e-01 0.00000000e+00 4.07557536e-01] [9.58443305e-02 5.00000000e-01 4.07557536e-01] [3.68472395e-01 2.93824877e-31 3.25167550e-01] [8.68472395e-01 5.00000000e-01 3.25167550e-01] [5.14866989e-01 2.35059902e-32 1.60674839e-01] [1.48669892e-02 5.00000000e-01 1.60674839e-01] [2.29962095e-01 4.46613813e-31 8.56761836e-01] [7.29962095e-01 5.00000000e-01 8.56761836e-01] [9.83638656e-01 7.99203666e-31 8.70333635e-01] [4.83638656e-01 5.00000000e-01 8.70333635e-01] [2.42834431e-01 5.40637774e-31 6.95781117e-01] [7.42834431e-01 5.00000000e-01 6.95781117e-01] [4.61135602e-01 2.58565892e-31 6.37106056e-01] [9.61135602e-01 5.00000000e-01 6.37106056e-01] [1.19993917e-01 0.00000000e+00 5.82444282e-01] [6.19993917e-01 5.00000000e-01 5.82444282e-01] [8.13599849e-01 7.05179705e-32 5.49772360e-01] [3.13599849e-01 5.00000000e-01 5.49772360e-01] [3.37395708e-01 1.64541931e-31 4.74421888e-01] [8.37395708e-01 5.00000000e-01 4.74421888e-01] [1.08954962e-01 0.00000000e+00 3.30623974e-01] [6.08954962e-01 5.00000000e-01 3.30623974e-01] [6.32070885e-01 0.00000000e+00 2.55713175e-01] [1.32070885e-01 5.00000000e-01 2.55713175e-01] [3.08782643e-01 8.22709656e-32 2.08990552e-01] [8.08782643e-01 5.00000000e-01 2.08990552e-01] [1.48181207e-01 0.00000000e+00 1.08070958e-01] [6.48181207e-01 5.00000000e-01 1.08070958e-01] [7.22796389e-01 1.32221195e-32 9.46906528e-01] [2.22796389e-01 5.00000000e-01 9.46906528e-01]] cellpar = Cell([[7.752503499660945, 2.0958205139058695e-17, -0.7426721978460674], [-1.2300185007299869e-16, 2.097499668280663, 5.946853427223558e-17], [-7.600564203724343, 3.380018166437383e-16, 22.957828389400714]]) forces = [[-4.29194637e-10 -1.59554950e-26 -8.76172716e-10] [-4.29194637e-10 -1.59554950e-26 -8.76172716e-10] [ 2.42778201e-09 -7.47022206e-27 -1.10264052e-09] [ 2.42778201e-09 -7.47022206e-27 -1.10264052e-09] [ 1.98623908e-09 2.25894206e-26 8.77333918e-10] [ 1.98623908e-09 2.25894206e-26 8.77333918e-10] [-3.89670529e-09 -4.45198679e-26 -1.73377119e-09] [-3.89670529e-09 -4.45198679e-26 -1.73377119e-09] [-4.21371382e-09 5.09716317e-27 1.42593943e-09] [-4.21371382e-09 5.09716317e-27 1.42593943e-09] [ 4.91047051e-10 1.27194257e-27 -5.04858291e-11] [ 4.91047051e-10 1.27194257e-27 -5.04858291e-11] [-6.87790268e-10 -2.69368329e-26 -1.48888935e-09] [-6.87790268e-10 -2.69368329e-26 -1.48888935e-09] [ 1.57739307e-09 4.33687887e-26 2.27332761e-09] [ 1.57739307e-09 4.33687887e-26 2.27332761e-09] [ 4.31701839e-10 3.63813581e-26 2.14189627e-09] [ 4.31701839e-10 3.63813581e-26 2.14189627e-09] [-8.86983049e-10 -5.17370788e-26 -2.97401218e-09] [-8.86983049e-10 -5.17370788e-26 -2.97401218e-09] [-1.46553779e-09 -5.13140925e-26 -2.79539227e-09] [-1.46553779e-09 -5.13140925e-26 -2.79539227e-09] [-6.01726034e-10 6.44389310e-26 4.15365071e-09] [-6.01726034e-10 6.44389310e-26 4.15365071e-09] [ 1.67945778e-09 5.56577476e-26 3.00834679e-09] [ 1.67945778e-09 5.56577476e-26 3.00834679e-09] [ 1.98273172e-09 -2.45976558e-26 -2.04729583e-09] [ 1.98273172e-09 -2.45976558e-26 -2.04729583e-09] [ 1.89729415e-09 -2.92908853e-28 -5.17919938e-10] [ 1.89729415e-09 -2.92908853e-28 -5.17919938e-10] [-1.16824938e-09 -9.87142829e-27 -3.04294472e-10] [-1.16824938e-09 -9.87142829e-27 -3.04294472e-10] [ 1.28946329e-09 9.30636284e-27 2.37332407e-10] [ 1.28946329e-09 9.30636284e-27 2.37332407e-10] [-1.12826806e-09 -2.58378884e-26 -1.30473108e-09] [-1.12826806e-09 -2.58378884e-26 -1.30473108e-09] [ 5.36386597e-11 3.55156956e-26 2.18781038e-09] [ 5.36386597e-11 3.55156956e-26 2.18781038e-09] [-3.63062610e-10 -1.91012250e-26 -1.08862458e-09] [-3.63062610e-10 -1.91012250e-26 -1.08862458e-09] [ 1.63902579e-09 3.81432226e-26 1.93311305e-09] [ 1.63902579e-09 3.81432226e-26 1.93311305e-09] [-1.68176180e-10 5.69529677e-27 3.97401674e-10] [-1.68176180e-10 5.69529677e-27 3.97401674e-10] [ 2.63882241e-09 -4.27247491e-26 -3.34397691e-09] [ 2.63882241e-09 -4.27247491e-26 -3.34397691e-09] [-3.08519048e-09 2.89349422e-27 9.92053521e-10] [-3.08519048e-09 2.89349422e-27 9.92053521e-10]] stress = [-1.75263272e-11 5.65935272e-11 -7.43086836e-11 3.73032654e-27 -5.05919198e-12 -9.28042543e-28] energy per atom = -12.646674404990634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0