element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7960335', '19.668784', '0.03122484', '0.40619665', '0.7812201', '0.48952178', '0.86456076', '0.57286967', '0.94788753', '0.6562072', '0.99997485', '0.37504417', '0.74996331', '0.45825844', '0.83332425', '0.54165193', '0.91665594', '0.62491191'] Parameter values for parameter set 1: ['3.7954929', '19.669465', '0.96874958', '0.26042521', '0.55214894', '0.84379032', '0.13546043', '0.42708057', '0.052142664', '0.67710242', '4.9563841e-06', '0.29152479', '0.58337224', '0.87512835', '0.16662599', '0.45825151', '0.083353584', '0.70843178'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.03122484] [0. 0. 0.40619665] [0. 0. 0.7812201 ] [0. 0. 0.48952178] [0. 0. 0.86456076] [0. 0. 0.57286967] [0. 0. 0.94788753] [0. 0. 0.6562072 ] [0. 0. 0.99997485] [0. 0. 0.37504417] [0. 0. 0.74996331] [0. 0. 0.45825844] [0. 0. 0.83332425] [0. 0. 0.54165193] [0. 0. 0.91665594] [0. 0. 0.62491191]] spacegroup = 160 cell = [[3.796, 0, 0], [-1.898, 3.2874324327657, 0], [0, 0, 74.6634]] ========================================= Step Time Energy fmax BFGS: 0 10:41:01 -139.358644 3.303334 BFGS: 1 10:41:01 -139.806435 3.288578 BFGS: 2 10:41:01 -140.279617 3.273534 BFGS: 3 10:41:01 -140.751365 3.258817 BFGS: 4 10:41:01 -141.221551 3.244233 BFGS: 5 10:41:01 -141.690043 3.229623 BFGS: 6 10:41:01 -142.156708 3.214855 BFGS: 7 10:41:01 -142.621418 3.199820 BFGS: 8 10:41:01 -143.084047 3.184426 BFGS: 9 10:41:01 -143.544474 3.168600 BFGS: 10 10:41:01 -144.002583 3.152280 BFGS: 11 10:41:01 -144.458260 3.135415 BFGS: 12 10:41:02 -144.911391 3.117964 BFGS: 13 10:41:02 -145.361866 3.099890 BFGS: 14 10:41:02 -145.809574 3.081165 BFGS: 15 10:41:02 -146.256005 3.061762 BFGS: 16 10:41:02 -146.701430 3.041644 BFGS: 17 10:41:02 -147.143758 3.020766 BFGS: 18 10:41:02 -147.583162 3.005682 BFGS: 19 10:41:02 -148.019012 2.983280 BFGS: 20 10:41:02 -148.451495 2.963056 BFGS: 21 10:41:03 -148.880448 2.941602 BFGS: 22 10:41:03 -149.305645 2.917247 BFGS: 23 10:41:04 -149.727005 2.891924 BFGS: 24 10:41:04 -150.144417 2.865666 BFGS: 25 10:41:04 -150.557762 2.838487 BFGS: 26 10:41:04 -150.966917 2.810391 BFGS: 27 10:41:04 -151.371751 2.781374 BFGS: 28 10:41:05 -151.772129 2.751425 BFGS: 29 10:41:05 -152.167915 2.720532 BFGS: 30 10:41:05 -152.558967 2.688679 BFGS: 31 10:41:05 -152.945141 2.655850 BFGS: 32 10:41:05 -153.326289 2.622027 BFGS: 33 10:41:05 -153.702263 2.587191 BFGS: 34 10:41:05 -154.072909 2.551324 BFGS: 35 10:41:05 -154.438071 2.514407 BFGS: 36 10:41:06 -154.797592 2.476420 BFGS: 37 10:41:06 -155.151308 2.437343 BFGS: 38 10:41:06 -155.499068 2.397776 BFGS: 39 10:41:06 -155.840776 2.357085 BFGS: 40 10:41:06 -156.176182 2.314628 BFGS: 41 10:41:07 -156.505109 2.271003 BFGS: 42 10:41:07 -156.827381 2.226187 BFGS: 43 10:41:07 -157.142818 2.180159 BFGS: 44 10:41:07 -157.451238 2.132895 BFGS: 45 10:41:07 -157.752454 2.084375 BFGS: 46 10:41:07 -158.046277 2.034578 BFGS: 47 10:41:08 -158.332517 1.983481 BFGS: 48 10:41:08 -158.610977 1.931063 BFGS: 49 10:41:08 -158.881459 1.877302 BFGS: 50 10:41:08 -159.143762 1.822176 BFGS: 51 10:41:08 -159.397957 1.769015 BFGS: 52 10:41:08 -159.644069 1.713274 BFGS: 53 10:41:08 -159.881309 1.653982 BFGS: 54 10:41:08 -160.109541 1.593240 BFGS: 55 10:41:09 -160.328550 1.531028 BFGS: 56 10:41:09 -160.538117 1.467327 BFGS: 57 10:41:09 -160.738024 1.402119 BFGS: 58 10:41:09 -160.928048 1.335386 BFGS: 59 10:41:09 -161.107964 1.267110 BFGS: 60 10:41:09 -161.277547 1.197277 BFGS: 61 10:41:09 -161.436571 1.125874 BFGS: 62 10:41:09 -161.584807 1.052891 BFGS: 63 10:41:09 -161.722030 0.978319 BFGS: 64 10:41:09 -161.848013 0.902157 BFGS: 65 10:41:09 -161.962569 0.824582 BFGS: 66 10:41:09 -162.065498 0.745276 BFGS: 67 10:41:10 -162.156532 0.664377 BFGS: 68 10:41:10 -162.235459 0.581951 BFGS: 69 10:41:10 -162.302089 0.498133 BFGS: 70 10:41:10 -162.356249 0.412866 BFGS: 71 10:41:10 -162.397796 0.326381 BFGS: 72 10:41:10 -162.426644 0.238958 BFGS: 73 10:41:10 -162.442822 0.151200 BFGS: 74 10:41:10 -162.446901 0.080374 BFGS: 75 10:41:10 -162.447077 0.080976 BFGS: 76 10:41:10 -162.455201 0.112428 BFGS: 77 10:41:10 -162.465242 0.142963 BFGS: 78 10:41:10 -162.477317 0.173419 BFGS: 79 10:41:10 -162.491501 0.203918 BFGS: 80 10:41:10 -162.507857 0.234524 BFGS: 81 10:41:10 -162.526431 0.265267 BFGS: 82 10:41:10 -162.547258 0.296164 BFGS: 83 10:41:10 -162.570364 0.327224 BFGS: 84 10:41:10 -162.595767 0.358454 BFGS: 85 10:41:11 -162.623478 0.389857 BFGS: 86 10:41:11 -162.653516 0.421657 BFGS: 87 10:41:11 -162.685868 0.453582 BFGS: 88 10:41:11 -162.720558 0.485689 BFGS: 89 10:41:11 -162.757584 0.517775 BFGS: 90 10:41:11 -162.796952 0.550102 BFGS: 91 10:41:11 -162.838650 0.582626 BFGS: 92 10:41:11 -162.882678 0.615353 BFGS: 93 10:41:11 -162.929039 0.648507 BFGS: 94 10:41:11 -162.977737 0.682862 BFGS: 95 10:41:11 -163.028719 0.716783 BFGS: 96 10:41:12 -163.082047 0.749902 BFGS: 97 10:41:12 -163.137807 0.783682 BFGS: 98 10:41:12 -163.195913 0.817710 BFGS: 99 10:41:12 -163.256380 0.852425 BFGS: 100 10:41:12 -163.319177 0.886828 BFGS: 101 10:41:12 -163.384416 0.921602 BFGS: 102 10:41:13 -163.452067 0.956681 BFGS: 103 10:41:13 -163.522111 0.992073 BFGS: 104 10:41:13 -163.594505 1.027640 BFGS: 105 10:41:13 -163.669315 1.063494 BFGS: 106 10:41:13 -163.746555 1.099611 BFGS: 107 10:41:14 -163.826270 1.136095 BFGS: 108 10:41:14 -163.908422 1.172810 BFGS: 109 10:41:14 -163.993088 1.209911 BFGS: 110 10:41:14 -164.080230 1.247284 BFGS: 111 10:41:14 -164.169902 1.284991 BFGS: 112 10:41:14 -164.262196 1.324278 BFGS: 113 10:41:14 -164.356911 1.362676 BFGS: 114 10:41:14 -164.454439 1.401528 BFGS: 115 10:41:14 -164.554623 1.440673 BFGS: 116 10:41:14 -164.657589 1.481502 BFGS: 117 10:41:14 -164.763175 1.522702 BFGS: 118 10:41:15 -164.871614 1.563200 BFGS: 119 10:41:15 -164.983108 1.604142 BFGS: 120 10:41:15 -165.097535 1.645475 BFGS: 121 10:41:15 -165.214981 1.687285 BFGS: 122 10:41:15 -165.335538 1.729612 BFGS: 123 10:41:15 -165.459317 1.772491 BFGS: 124 10:41:15 -165.586447 1.815961 BFGS: 125 10:41:16 -165.717082 1.860063 BFGS: 126 10:41:16 -165.851407 1.904848 BFGS: 127 10:41:16 -165.989651 1.950378 BFGS: 128 10:41:16 -166.132094 1.996724 BFGS: 129 10:41:16 -166.279088 2.043977 BFGS: 130 10:41:16 -166.431083 2.092251 BFGS: 131 10:41:16 -166.588658 2.141686 BFGS: 132 10:41:16 -166.752583 2.192469 BFGS: 133 10:41:16 -166.923894 2.244844 BFGS: 134 10:41:16 -167.104027 2.299144 BFGS: 135 10:41:16 -167.295031 2.355830 BFGS: 136 10:41:17 -167.499937 2.416814 BFGS: 137 10:41:17 -167.723385 2.482150 BFGS: 138 10:41:17 -167.972381 2.551803 BFGS: 139 10:41:17 -168.258559 2.628728 BFGS: 140 10:41:17 -168.602589 2.715453 BFGS: 141 10:41:17 -169.039880 2.822672 BFGS: 142 10:41:17 -169.638174 2.948349 BFGS: 143 10:41:17 -170.492951 3.100368 BFGS: 144 10:41:17 -171.605009 3.259236 BFGS: 145 10:41:17 -172.848508 3.728453 BFGS: 146 10:41:18 -174.208771 4.294363 BFGS: 147 10:41:18 -175.660053 4.769706 BFGS: 148 10:41:18 -176.988298 5.089346 BFGS: 149 10:41:18 -177.773907 5.211304 BFGS: 150 10:41:18 -178.583118 5.295534 BFGS: 151 10:41:18 -179.407174 5.335307 BFGS: 152 10:41:18 -180.239502 5.324605 BFGS: 153 10:41:18 -181.074879 5.257737 BFGS: 154 10:41:19 -181.909373 5.129597 BFGS: 155 10:41:19 -182.739808 4.936783 BFGS: 156 10:41:19 -183.565887 4.678207 BFGS: 157 10:41:19 -184.388443 4.365462 BFGS: 158 10:41:19 -185.209950 4.278977 BFGS: 159 10:41:19 -186.033824 4.252195 BFGS: 160 10:41:19 -186.863961 4.187698 BFGS: 161 10:41:19 -187.641711 4.087903 BFGS: 162 10:41:19 -188.282475 3.980491 BFGS: 163 10:41:20 -188.828265 3.854115 BFGS: 164 10:41:20 -189.306541 3.724638 BFGS: 165 10:41:20 -189.736804 3.595899 BFGS: 166 10:41:20 -190.132524 3.470913 BFGS: 167 10:41:20 -190.503125 3.351536 BFGS: 168 10:41:20 -190.855424 3.238512 BFGS: 169 10:41:20 -191.194215 3.178168 BFGS: 170 10:41:20 -191.523158 3.151118 BFGS: 171 10:41:21 -191.845129 3.128464 BFGS: 172 10:41:21 -192.162367 3.110739 BFGS: 173 10:41:21 -192.476491 3.094882 BFGS: 174 10:41:21 -192.788972 3.081247 BFGS: 175 10:41:21 -193.100860 3.069098 BFGS: 176 10:41:21 -193.412856 3.057421 BFGS: 177 10:41:21 -193.724394 3.043217 BFGS: 178 10:41:21 -194.036235 3.028897 BFGS: 179 10:41:21 -194.350472 3.015152 BFGS: 180 10:41:22 -194.669731 3.005157 BFGS: 181 10:41:22 -194.997544 2.996093 BFGS: 182 10:41:22 -195.337336 2.990926 BFGS: 183 10:41:22 -195.693854 2.992664 BFGS: 184 10:41:22 -196.073039 2.998870 BFGS: 185 10:41:23 -196.481427 3.012322 BFGS: 186 10:41:23 -196.927351 3.034453 BFGS: 187 10:41:23 -197.421270 3.068482 BFGS: 188 10:41:23 -197.975620 3.111618 BFGS: 189 10:41:23 -198.605305 3.168438 BFGS: 190 10:41:23 -199.328083 3.235125 BFGS: 191 10:41:23 -200.164052 3.313034 BFGS: 192 10:41:24 -201.135167 3.454485 BFGS: 193 10:41:24 -202.263388 3.704034 BFGS: 194 10:41:24 -203.568291 3.952392 BFGS: 195 10:41:24 -205.062664 4.169991 BFGS: 196 10:41:25 -206.751961 4.313335 BFGS: 197 10:41:25 -208.575613 4.338252 BFGS: 198 10:41:25 -210.530646 4.219023 BFGS: 199 10:41:25 -212.707003 3.965514 BFGS: 200 10:41:25 -214.877622 3.928366 BFGS: 201 10:41:26 -217.074369 4.113391 BFGS: 202 10:41:26 -219.435665 4.304646 BFGS: 203 10:41:26 -221.992669 4.503124 BFGS: 204 10:41:26 -224.373955 4.683391 BFGS: 205 10:41:26 -226.632832 4.852745 BFGS: 206 10:41:26 -228.824286 5.017218 BFGS: 207 10:41:27 -230.998064 5.178434 BFGS: 208 10:41:27 -233.260175 5.344418 BFGS: 209 10:41:27 -235.542221 5.519521 BFGS: 210 10:41:27 -237.479169 5.646877 BFGS: 211 10:41:27 -239.360830 5.766229 BFGS: 212 10:41:27 -241.190029 5.877054 BFGS: 213 10:41:27 -242.986835 5.981414 BFGS: 214 10:41:28 -244.744918 6.077186 BFGS: 215 10:41:28 -246.459754 6.163014 BFGS: 216 10:41:28 -248.392070 6.262324 BFGS: 217 10:41:28 -250.415757 6.353726 BFGS: 218 10:41:28 -252.496882 6.432372 BFGS: 219 10:41:28 -254.574679 6.492646 BFGS: 220 10:41:28 -256.582792 6.531614 BFGS: 221 10:41:29 -258.288407 6.548097 BFGS: 222 10:41:29 -259.779020 6.547912 BFGS: 223 10:41:29 -261.123273 6.535567 BFGS: 224 10:41:29 -262.372844 6.514185 BFGS: 225 10:41:29 -263.565375 6.485325 BFGS: 226 10:41:29 -264.729905 6.449571 BFGS: 227 10:41:30 -265.844290 6.408403 BFGS: 228 10:41:30 -266.903598 6.362852 BFGS: 229 10:41:30 -267.921431 6.314090 BFGS: 230 10:41:30 -268.911557 6.262475 BFGS: 231 10:41:30 -269.863985 6.208182 BFGS: 232 10:41:30 -270.804942 6.152914 BFGS: 233 10:41:30 -271.720108 6.095704 BFGS: 234 10:41:30 -272.663143 6.040244 BFGS: 235 10:41:30 -273.604383 5.985224 BFGS: 236 10:41:31 -274.546510 5.932025 BFGS: 237 10:41:31 -275.503112 5.879582 BFGS: 238 10:41:31 -276.494336 5.826814 BFGS: 239 10:41:31 -277.529553 5.776206 BFGS: 240 10:41:31 -278.560923 5.727069 BFGS: 241 10:41:31 -279.602865 5.686028 BFGS: 242 10:41:31 -280.660939 5.644697 BFGS: 243 10:41:31 -281.735598 5.599811 BFGS: 244 10:41:31 -282.824112 5.562246 BFGS: 245 10:41:31 -283.920147 5.519136 BFGS: 246 10:41:32 -285.025784 5.748823 BFGS: 247 10:41:32 -286.136421 6.086768 BFGS: 248 10:41:32 -287.224047 6.403192 BFGS: 249 10:41:32 -288.273744 6.692797 BFGS: 250 10:41:32 -289.285409 6.955058 BFGS: 251 10:41:32 -290.261009 7.192157 BFGS: 252 10:41:33 -291.198757 7.404861 BFGS: 253 10:41:33 -292.100650 7.594511 BFGS: 254 10:41:33 -292.968448 7.763529 BFGS: 255 10:41:33 -293.805117 8.096367 BFGS: 256 10:41:33 -294.613366 8.474825 BFGS: 257 10:41:33 -295.396053 8.834160 BFGS: 258 10:41:33 -296.156057 9.175767 BFGS: 259 10:41:34 -296.896799 9.494653 BFGS: 260 10:41:34 -297.618728 9.804979 BFGS: 261 10:41:34 -298.326083 10.091680 BFGS: 262 10:41:34 -299.018699 10.372506 BFGS: 263 10:41:34 -299.700792 10.629189 BFGS: 264 10:41:35 -300.371241 10.886136 BFGS: 265 10:41:35 -301.034453 11.117452 BFGS: 266 10:41:35 -301.688081 11.355250 BFGS: 267 10:41:35 -302.338381 11.573746 BFGS: 268 10:41:35 -302.982528 11.789594 BFGS: 269 10:41:35 -303.622877 11.992828 BFGS: 270 10:41:36 -304.257922 12.193849 BFGS: 271 10:41:36 -304.890276 12.383267 BFGS: 272 10:41:36 -305.520030 12.571508 BFGS: 273 10:41:36 -306.147568 12.749188 BFGS: 274 10:41:36 -306.772540 12.928166 BFGS: 275 10:41:36 -307.396913 13.093205 BFGS: 276 10:41:37 -308.018596 13.267848 BFGS: 277 10:41:37 -308.641392 13.416822 BFGS: 278 10:41:37 -309.259989 13.595989 BFGS: 279 10:41:37 -309.882768 13.719445 BFGS: 280 10:41:37 -310.498304 13.914443 BFGS: 281 10:41:37 -311.121450 14.012464 BFGS: 282 10:41:37 -311.735708 14.203606 BFGS: 283 10:41:37 -312.356540 14.313421 BFGS: 284 10:41:37 -312.972447 14.476142 BFGS: 285 10:41:37 -313.591583 14.600242 BFGS: 286 10:41:37 -314.208861 14.744804 BFGS: 287 10:41:37 -314.827560 14.872778 BFGS: 288 10:41:38 -315.445742 15.008206 BFGS: 289 10:41:38 -316.064793 15.135213 BFGS: 290 10:41:38 -316.683883 15.264743 BFGS: 291 10:41:38 -317.303650 15.389372 BFGS: 292 10:41:38 -317.923725 15.514457 BFGS: 293 10:41:38 -318.544531 15.636103 BFGS: 294 10:41:38 -319.165801 15.757248 BFGS: 295 10:41:38 -319.787944 15.876059 BFGS: 296 10:41:39 -320.410387 15.992701 BFGS: 297 10:41:39 -321.033767 16.108639 BFGS: 298 10:41:39 -321.657599 16.222493 BFGS: 299 10:41:39 -322.282113 16.334252 BFGS: 300 10:41:39 -322.907472 16.445693 BFGS: 301 10:41:39 -323.533177 16.553973 BFGS: 302 10:41:40 -324.160272 16.660682 BFGS: 303 10:41:40 -324.787563 16.765834 BFGS: 304 10:41:40 -325.416241 16.868689 BFGS: 305 10:41:40 -326.044790 16.973965 BFGS: 306 10:41:40 -326.674693 17.067499 BFGS: 307 10:41:40 -327.304853 17.171779 BFGS: 308 10:41:40 -327.936147 17.259241 BFGS: 309 10:41:41 -328.567572 17.360811 BFGS: 310 10:41:41 -329.200241 17.442542 BFGS: 311 10:41:41 -329.832831 17.541008 BFGS: 312 10:41:41 -330.466775 17.616165 BFGS: 313 10:41:41 -331.100345 17.712085 BFGS: 314 10:41:42 -331.735453 17.780286 BFGS: 315 10:41:42 -332.369996 17.873472 BFGS: 316 10:41:42 -333.006205 17.933490 BFGS: 317 10:41:42 -333.641337 18.025149 BFGS: 318 10:41:42 -334.278367 18.076158 BFGS: 319 10:41:42 -334.914425 18.162624 BFGS: 320 10:41:42 -335.551803 18.206352 BFGS: 321 10:41:43 -336.188474 18.287180 BFGS: 322 10:41:43 -336.826064 18.324245 BFGS: 323 10:41:43 -337.463141 18.397073 BFGS: 324 10:41:43 -338.100605 18.428386 BFGS: 325 10:41:43 -338.737812 18.491793 BFGS: 326 10:41:43 -339.374763 18.518175 BFGS: 327 10:41:43 -340.011832 18.571319 BFGS: 328 10:41:44 -340.648054 18.591397 BFGS: 329 10:41:44 -341.284707 18.634629 BFGS: 330 10:41:44 -341.919721 18.647293 BFGS: 331 10:41:44 -342.555889 18.680646 BFGS: 332 10:41:44 -343.187955 18.684172 BFGS: 333 10:41:44 -343.823230 18.712655 BFGS: 334 10:41:44 -344.453238 18.706967 BFGS: 335 10:41:45 -345.088017 18.723323 BFGS: 336 10:41:45 -345.715988 18.709851 BFGS: 337 10:41:45 -346.348333 18.712333 BFGS: 338 10:41:45 -346.974045 18.691385 BFGS: 339 10:41:45 -347.603396 18.679405 BFGS: 340 10:41:45 -348.226042 18.652045 BFGS: 341 10:41:46 -348.851799 18.626303 BFGS: 342 10:41:46 -349.471362 18.590269 BFGS: 343 10:41:46 -350.093037 18.550720 BFGS: 344 10:41:46 -350.709985 18.507807 BFGS: 345 10:41:46 -351.326068 18.454367 BFGS: 346 10:41:46 -351.938832 18.402715 BFGS: 347 10:41:47 -352.550182 18.333989 BFGS: 348 10:41:47 -353.157823 18.273946 BFGS: 349 10:41:47 -353.764634 18.188245 BFGS: 350 10:41:47 -354.366203 18.121882 BFGS: 351 10:41:47 -354.968132 18.016858 BFGS: 352 10:41:47 -355.562783 17.956721 BFGS: 353 10:41:47 -356.159707 17.821271 BFGS: 354 10:41:47 -356.746763 17.758630 BFGS: 355 10:41:47 -357.337908 17.605686 BFGS: 356 10:41:48 -357.917901 17.532420 BFGS: 357 10:41:48 -358.501317 17.375337 BFGS: 358 10:41:48 -359.075463 17.272149 BFGS: 359 10:41:48 -359.648791 17.122610 BFGS: 360 10:41:48 -360.218000 17.007600 BFGS: 361 10:41:48 -360.783409 16.850766 BFGS: 362 10:41:48 -361.346864 16.721823 BFGS: 363 10:41:48 -361.904271 16.557236 BFGS: 364 10:41:48 -362.461890 16.418356 BFGS: 365 10:41:48 -363.011227 16.244882 BFGS: 366 10:41:49 -363.563127 16.098960 BFGS: 367 10:41:49 -364.104513 15.919549 BFGS: 368 10:41:49 -364.650907 15.766023 BFGS: 369 10:41:49 -365.184965 15.576663 BFGS: 370 10:41:49 -365.725153 15.416871 BFGS: 371 10:41:49 -366.253010 15.223440 BFGS: 372 10:41:49 -366.786444 15.054880 BFGS: 373 10:41:49 -367.309187 14.860491 BFGS: 374 10:41:49 -367.836029 14.683353 BFGS: 375 10:41:50 -368.354376 14.489069 BFGS: 376 10:41:50 -368.874737 14.303146 BFGS: 377 10:41:50 -369.388728 14.113828 BFGS: 378 10:41:50 -369.903938 13.920550 BFGS: 379 10:41:50 -370.413987 13.732162 BFGS: 380 10:41:50 -370.925051 13.533931 BFGS: 381 10:41:50 -371.431248 13.347098 BFGS: 382 10:41:50 -371.938642 13.144560 BFGS: 383 10:41:50 -372.441226 12.962949 BFGS: 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-580.608325 32.518460 BFGS: 729 10:42:17 -581.198595 32.316031 BFGS: 730 10:42:17 -581.788349 32.114009 BFGS: 731 10:42:17 -582.377910 31.911072 BFGS: 732 10:42:17 -582.966500 31.704025 BFGS: 733 10:42:17 -583.555166 31.497201 BFGS: 734 10:42:17 -584.143120 31.287548 BFGS: 735 10:42:17 -584.729442 31.070700 BFGS: 736 10:42:17 -585.314577 30.852907 BFGS: 737 10:42:17 -585.898343 30.629577 BFGS: 738 10:42:17 -586.480933 30.404853 BFGS: 739 10:42:17 -587.062225 30.174519 BFGS: 740 10:42:17 -587.642355 29.941766 BFGS: 741 10:42:18 -588.221628 29.689971 BFGS: 742 10:42:18 -588.798891 29.441117 BFGS: 743 10:42:18 -589.376577 29.193968 BFGS: 744 10:42:18 -589.952959 28.935941 BFGS: 745 10:42:18 -590.528687 28.669524 BFGS: 746 10:42:18 -591.104550 28.409340 BFGS: 747 10:42:18 -591.687234 28.151199 BFGS: 748 10:42:18 -592.314106 28.027922 BFGS: 749 10:42:18 -592.938193 27.888142 BFGS: 750 10:42:18 -593.585968 27.764023 BFGS: 751 10:42:18 -594.251991 27.694850 BFGS: 752 10:42:18 -594.910321 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-619.046029 21.429946 BFGS: 802 10:42:23 -619.424912 21.261519 BFGS: 803 10:42:23 -619.800442 21.087104 BFGS: 804 10:42:23 -620.173223 20.929616 BFGS: 805 10:42:23 -620.541207 20.748955 BFGS: 806 10:42:23 -620.904653 20.581158 BFGS: 807 10:42:23 -621.263777 20.401978 BFGS: 808 10:42:23 -621.618558 20.230387 BFGS: 809 10:42:23 -621.969126 20.052209 BFGS: 810 10:42:23 -622.315421 19.878467 BFGS: 811 10:42:23 -622.657558 19.700666 BFGS: 812 10:42:23 -622.995421 19.522627 BFGS: 813 10:42:23 -623.329041 19.345729 BFGS: 814 10:42:24 -623.658493 19.169306 BFGS: 815 10:42:24 -623.983831 18.991895 BFGS: 816 10:42:24 -624.304985 18.813959 BFGS: 817 10:42:24 -624.622066 18.635586 BFGS: 818 10:42:24 -624.934802 18.455529 BFGS: 819 10:42:24 -625.243478 18.277118 BFGS: 820 10:42:24 -625.547963 18.097212 BFGS: 821 10:42:24 -625.848459 17.917509 BFGS: 822 10:42:24 -626.144920 17.737444 BFGS: 823 10:42:24 -626.438678 17.553352 BFGS: 824 10:42:24 -626.727805 17.364171 BFGS: 825 10:42:24 -627.012142 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4.901969 BFGS: 900 10:42:31 -637.573202 4.756294 BFGS: 901 10:42:31 -637.605075 4.618153 BFGS: 902 10:42:31 -637.636451 4.480682 BFGS: 903 10:42:31 -637.668045 4.348000 BFGS: 904 10:42:31 -637.698697 4.217780 BFGS: 905 10:42:31 -637.731275 4.089970 BFGS: 906 10:42:31 -637.760898 3.968573 BFGS: 907 10:42:32 -637.982776 4.140466 BFGS: 908 10:42:32 -638.118200 4.385682 BFGS: 909 10:42:32 -638.286582 4.709771 BFGS: 910 10:42:32 -638.532442 5.043726 BFGS: 911 10:42:32 -638.918809 5.389945 BFGS: 912 10:42:32 -639.450344 5.822832 BFGS: 913 10:42:32 -640.093076 6.154242 BFGS: 914 10:42:32 -640.846400 6.498422 BFGS: 915 10:42:32 -641.687855 6.732635 BFGS: 916 10:42:32 -642.574332 6.905797 BFGS: 917 10:42:32 -643.437532 6.576361 BFGS: 918 10:42:32 -644.129685 5.832754 BFGS: 919 10:42:33 -644.439613 3.858527 BFGS: 920 10:42:33 -644.561760 4.262442 BFGS: 921 10:42:33 -644.658334 2.489466 BFGS: 922 10:42:33 -644.807962 2.661489 BFGS: 923 10:42:33 -644.934831 3.066320 BFGS: 924 10:42:33 -645.018668 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3.112709 BFGS: 950 10:42:35 -647.492309 1.994324 BFGS: 951 10:42:35 -647.566349 1.426506 BFGS: 952 10:42:35 -647.656551 1.048884 BFGS: 953 10:42:35 -647.706311 0.965289 BFGS: 954 10:42:36 -647.734150 1.222112 BFGS: 955 10:42:36 -647.761280 1.433336 BFGS: 956 10:42:36 -647.790365 1.522645 BFGS: 957 10:42:36 -647.810963 1.498467 BFGS: 958 10:42:36 -647.826237 1.398621 BFGS: 959 10:42:36 -647.833200 1.303256 BFGS: 960 10:42:36 -647.836315 1.265982 BFGS: 961 10:42:36 -647.839931 1.270891 BFGS: 962 10:42:36 -647.841609 1.311381 BFGS: 963 10:42:36 -647.843667 1.398429 BFGS: 964 10:42:36 -647.845842 1.496611 BFGS: 965 10:42:37 -647.847902 1.586178 BFGS: 966 10:42:37 -647.848891 1.602884 BFGS: 967 10:42:37 -647.849262 1.584985 BFGS: 968 10:42:37 -647.849583 1.562838 BFGS: 969 10:42:37 -647.850339 1.526791 BFGS: 970 10:42:37 -647.852159 1.472253 BFGS: 971 10:42:37 -647.856897 1.386984 BFGS: 972 10:42:37 -647.869230 1.377124 BFGS: 973 10:42:37 -647.902423 1.450668 BFGS: 974 10:42:37 -647.944082 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BFGS: 1024 10:42:42 -695.476250 3.988651 BFGS: 1025 10:42:42 -695.707089 3.996910 BFGS: 1026 10:42:42 -695.938050 4.004255 BFGS: 1027 10:42:42 -696.169153 4.010640 BFGS: 1028 10:42:42 -696.400384 4.016018 BFGS: 1029 10:42:42 -696.631724 4.020341 BFGS: 1030 10:42:42 -696.863168 4.024022 BFGS: 1031 10:42:42 -697.094729 4.026084 BFGS: 1032 10:42:42 -697.326393 4.027076 BFGS: 1033 10:42:42 -697.557910 4.030049 BFGS: 1034 10:42:42 -697.789343 4.033339 BFGS: 1035 10:42:43 -698.020335 4.035602 BFGS: 1036 10:42:43 -698.251197 4.036780 BFGS: 1037 10:42:43 -698.481865 4.036770 BFGS: 1038 10:42:43 -698.712275 4.035459 BFGS: 1039 10:42:43 -698.942359 4.032724 BFGS: 1040 10:42:43 -699.172042 4.028435 BFGS: 1041 10:42:43 -699.401239 4.022457 BFGS: 1042 10:42:43 -699.629858 4.014646 BFGS: 1043 10:42:43 -699.857797 4.004855 BFGS: 1044 10:42:43 -700.084969 3.993570 BFGS: 1045 10:42:43 -700.311338 3.979413 BFGS: 1046 10:42:43 -700.536643 3.962818 BFGS: 1047 10:42:44 -700.760803 3.943637 BFGS: 1048 10:42:44 -700.982270 4.071601 BFGS: 1049 10:42:44 -701.202874 4.214995 BFGS: 1050 10:42:44 -701.421852 4.356276 BFGS: 1051 10:42:44 -701.639423 4.514483 BFGS: 1052 10:42:44 -701.853080 4.647225 BFGS: 1053 10:42:44 -702.064878 4.776275 BFGS: 1054 10:42:44 -702.274956 4.901162 BFGS: 1055 10:42:44 -702.482947 5.021737 BFGS: 1056 10:42:44 -702.688460 5.137660 BFGS: 1057 10:42:44 -702.891263 5.248778 BFGS: 1058 10:42:45 -703.091113 5.354915 BFGS: 1059 10:42:45 -703.287779 5.455894 BFGS: 1060 10:42:45 -703.481029 5.551539 BFGS: 1061 10:42:45 -703.670638 5.641668 BFGS: 1062 10:42:45 -703.856377 5.726097 BFGS: 1063 10:42:45 -704.038020 5.804637 BFGS: 1064 10:42:45 -704.215341 5.877088 BFGS: 1065 10:42:45 -704.388114 5.943239 BFGS: 1066 10:42:45 -704.556113 6.002868 BFGS: 1067 10:42:45 -704.719113 6.055734 BFGS: 1068 10:42:45 -704.876888 6.101581 BFGS: 1069 10:42:46 -705.029231 6.140130 BFGS: 1070 10:42:46 -705.175941 6.171135 BFGS: 1071 10:42:46 -705.316533 6.193191 BFGS: 1072 10:42:46 -705.451119 6.207807 BFGS: 1073 10:42:46 -705.579514 6.218201 BFGS: 1074 10:42:46 -705.701051 6.214332 BFGS: 1075 10:42:46 -705.815948 6.202092 BFGS: 1076 10:42:46 -705.923905 6.179627 BFGS: 1077 10:42:46 -706.024689 6.135018 BFGS: 1078 10:42:46 -706.118014 6.089285 BFGS: 1079 10:42:46 -706.203781 6.037802 BFGS: 1080 10:42:46 -706.281696 5.963195 BFGS: 1081 10:42:47 -706.351355 5.890345 BFGS: 1082 10:42:47 -706.412577 5.792200 BFGS: 1083 10:42:47 -706.465403 5.677273 BFGS: 1084 10:42:47 -706.509510 5.541694 BFGS: 1085 10:42:47 -706.544601 5.381455 BFGS: 1086 10:42:47 -706.570519 5.189628 BFGS: 1087 10:42:47 -706.587433 4.951700 BFGS: 1088 10:42:47 -706.596541 4.655281 BFGS: 1089 10:42:47 -706.602652 4.462929 BFGS: 1090 10:42:47 -706.635825 3.364811 BFGS: 1091 10:42:47 -706.676906 1.950676 BFGS: 1092 10:42:48 -706.715256 0.679320 BFGS: 1093 10:42:48 -706.731542 0.200596 BFGS: 1094 10:42:48 -706.737107 0.110727 BFGS: 1095 10:42:48 -706.737305 0.039655 BFGS: 1096 10:42:48 -706.737344 0.017195 BFGS: 1097 10:42:48 -706.737351 0.014862 BFGS: 1098 10:42:48 -706.737354 0.003532 BFGS: 1099 10:42:48 -706.737355 0.001695 BFGS: 1100 10:42:48 -706.737355 0.001270 BFGS: 1101 10:42:48 -706.737355 0.000620 BFGS: 1102 10:42:48 -706.737355 0.000098 BFGS: 1103 10:42:49 -706.737355 0.000046 BFGS: 1104 10:42:49 -706.737355 0.000036 BFGS: 1105 10:42:49 -706.737355 0.000009 BFGS: 1106 10:42:49 -706.737355 0.000001 BFGS: 1107 10:42:49 -706.737355 0.000001 BFGS: 1108 10:42:49 -706.737355 0.000000 BFGS: 1109 10:42:49 -706.737355 0.000000 BFGS: 1110 10:42:49 -706.737355 0.000000 BFGS: 1111 10:42:49 -706.737355 0.000000 BFGS: 1112 10:42:49 -706.737355 0.000000 BFGS: 1113 10:42:49 -706.737355 0.000000 Minimization converged after 1113 steps. Maximum force component: 7.383543151404346e-09 eV/Angstrom Maximum stress component: 1.2881166727140463e-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', '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 = [[1.17528360e-29 2.72691411e-29 4.76876343e-02] [6.66666667e-01 3.33333333e-01 3.81020968e-01] [3.33333333e-01 6.66666667e-01 7.14354301e-01] [4.04374545e-17 4.51081569e-28 4.00162335e-01] [6.66666667e-01 3.33333333e-01 7.33495668e-01] [3.33333333e-01 6.66666667e-01 6.68290015e-02] [4.56969727e-17 5.45817390e-28 7.97683120e-01] [6.66666667e-01 3.33333333e-01 1.31016454e-01] [3.33333333e-01 6.66666667e-01 4.64349787e-01] [4.53115050e-17 2.92029687e-28 4.83491837e-01] [6.66666667e-01 3.33333333e-01 8.16825170e-01] [3.33333333e-01 6.66666667e-01 1.50158503e-01] [5.05719316e-17 5.63200110e-28 8.81021139e-01] [6.66666667e-01 3.33333333e-01 2.14354472e-01] [3.33333333e-01 6.66666667e-01 5.47687806e-01] [5.01868868e-17 3.84158100e-28 5.66829869e-01] [6.66666667e-01 3.33333333e-01 9.00163202e-01] [3.33333333e-01 6.66666667e-01 2.33496536e-01] [5.54460780e-17 1.11944713e-27 9.64359214e-01] [6.66666667e-01 3.33333333e-01 2.97692548e-01] [3.33333333e-01 6.66666667e-01 6.31025881e-01] [5.50616626e-17 5.57985294e-28 6.50167940e-01] [6.66666667e-01 3.33333333e-01 9.83501273e-01] [3.33333333e-01 6.66666667e-01 3.16834606e-01] [5.84928927e-17 1.08815824e-27 4.51274724e-03] [6.66666667e-01 3.33333333e-01 3.37846081e-01] [3.33333333e-01 6.66666667e-01 6.71179414e-01] [3.86152100e-17 2.45965480e-28 3.60009350e-01] [6.66666667e-01 3.33333333e-01 6.93342684e-01] [3.33333333e-01 6.66666667e-01 2.66760169e-02] [4.38686267e-17 3.52869205e-28 7.54507943e-01] [6.66666667e-01 3.33333333e-01 8.78412765e-02] [3.33333333e-01 6.66666667e-01 4.21174610e-01] [4.34827758e-17 4.11101315e-28 4.43338182e-01] [6.66666667e-01 3.33333333e-01 7.76671515e-01] [3.33333333e-01 6.66666667e-01 1.10004848e-01] [4.87447718e-17 6.60543339e-28 8.37838619e-01] [6.66666667e-01 3.33333333e-01 1.71171953e-01] [3.33333333e-01 6.66666667e-01 5.04505286e-01] [4.83608250e-17 5.19743311e-28 5.26674354e-01] [6.66666667e-01 3.33333333e-01 8.60007688e-01] [3.33333333e-01 6.66666667e-01 1.93341021e-01] [5.36192060e-17 4.91930960e-28 9.21176654e-01] [6.66666667e-01 3.33333333e-01 2.54509987e-01] [3.33333333e-01 6.66666667e-01 5.87843321e-01] [5.32310645e-17 5.56247022e-28 6.10012392e-01] [6.66666667e-01 3.33333333e-01 9.43345725e-01] [3.33333333e-01 6.66666667e-01 2.76679058e-01]] cellpar = Cell([[2.096100360167522, 1.6142621907570741e-16, -4.237880628620937e-15], [-1.048050180083761, 1.8152761607868348, -1.3637951213946503e-14], [-5.2646623479623534e-14, -2.863571658839467e-14, 87.48057014547399]]) forces = [[-1.59306775e-24 -8.66506406e-25 2.64713035e-09] [-1.59306775e-24 -8.66506406e-25 2.64713035e-09] [-1.59306775e-24 -8.66506406e-25 2.64713035e-09] [ 2.36000014e-24 1.28367526e-24 -3.92152760e-09] [ 2.36000014e-24 1.28367526e-24 -3.92152760e-09] [ 2.36000014e-24 1.28367526e-24 -3.92152760e-09] [-4.17135146e-24 -2.26889457e-24 6.93135057e-09] [-4.17134852e-24 -2.26889457e-24 6.93135057e-09] [-4.17135146e-24 -2.26889457e-24 6.93135057e-09] [-1.44922262e-24 -7.88265712e-25 2.40810925e-09] [-1.44922262e-24 -7.88265712e-25 2.40810925e-09] [-1.44922556e-24 -7.88265712e-25 2.40810925e-09] [ 1.86158410e-24 1.01255867e-24 -3.09331213e-09] [ 1.86158410e-24 1.01255867e-24 -3.09331213e-09] [ 1.86158410e-24 1.01255867e-24 -3.09331213e-09] [-2.40357902e-24 -1.30736224e-24 3.99392116e-09] [-2.40357902e-24 -1.30736224e-24 3.99392116e-09] [-2.40357902e-24 -1.30736224e-24 3.99392116e-09] [ 6.41681085e-25 3.49038569e-25 -1.06626290e-09] [ 6.41675206e-25 3.49038569e-25 -1.06626290e-09] [ 6.41675206e-25 3.49048753e-25 -1.06626290e-09] [ 1.49928123e-24 8.15493749e-25 -2.49128943e-09] [ 1.49928123e-24 8.15493749e-25 -2.49128943e-09] [ 1.49928123e-24 8.15493749e-25 -2.49128943e-09] [-6.06051160e-25 -3.29643176e-25 1.00704602e-09] [-6.06051160e-25 -3.29643176e-25 1.00704602e-09] [-6.06050425e-25 -3.29643176e-25 1.00704602e-09] [-3.31665205e-25 -1.80403724e-25 5.51115871e-10] [-3.31663919e-25 -1.80403724e-25 5.51115871e-10] [-3.31665205e-25 -1.80403724e-25 5.51115871e-10] [ 6.33189957e-25 3.44410013e-25 -1.05214624e-09] [ 6.33188487e-25 3.44410013e-25 -1.05214624e-09] [ 6.33189957e-25 3.44410013e-25 -1.05214624e-09] [ 5.67002406e-25 3.08409073e-25 -9.42165310e-10] [ 5.67002406e-25 3.08409073e-25 -9.42165310e-10] [ 5.67001671e-25 3.08409073e-25 -9.42165310e-10] [ 4.44348517e-24 2.41691439e-24 -7.38354315e-09] [ 4.44348517e-24 2.41691439e-24 -7.38354315e-09] [ 4.44348517e-24 2.41691439e-24 -7.38354315e-09] [ 6.11468746e-26 3.32542557e-26 -1.01597735e-10] [ 6.11468746e-26 3.32542557e-26 -1.01597735e-10] [ 6.11454048e-26 3.32542557e-26 -1.01597735e-10] [-9.03207468e-25 -4.91275040e-25 1.50081876e-09] [-9.03207468e-25 -4.91275040e-25 1.50081876e-09] [-9.03206734e-25 -4.91275040e-25 1.50081876e-09] [-6.09241572e-25 -3.31377242e-25 1.01234738e-09] [-6.09241572e-25 -3.31377242e-25 1.01234738e-09] [-6.09242307e-25 -3.31377242e-25 1.01234738e-09]] stress = [-6.23988609e-11 -6.23988609e-11 1.28811667e-10 1.12748328e-24 1.71258605e-25 1.57897384e-26] energy per atom = -14.72369489030306 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.96874958] [0. 0. 0.26042521] [0. 0. 0.55214894] [0. 0. 0.84379032] [0. 0. 0.13546043] [0. 0. 0.42708057] [0. 0. 0.05214266] [0. 0. 0.67710242] [0. 0. 0. ] [0. 0. 0.29152479] [0. 0. 0.58337224] [0. 0. 0.87512835] [0. 0. 0.16662599] [0. 0. 0.45825151] [0. 0. 0.08335358] [0. 0. 0.70843178]] spacegroup = 160 cell = [[3.7955, 0, 0], [-1.89775, 3.2869994200638, 0], [0, 0, 74.6553]] ========================================= Step Time Energy fmax BFGS: 0 10:42:52 -139.304681 3.253374 BFGS: 1 10:42:52 -139.749834 3.238124 BFGS: 2 10:42:52 -140.227072 3.222181 BFGS: 3 10:42:52 -140.702609 3.206478 BFGS: 4 10:42:52 -141.176416 3.190862 BFGS: 5 10:42:52 -141.648427 3.175202 BFGS: 6 10:42:52 -142.118556 3.159381 BFGS: 7 10:42:52 -142.586699 3.143299 BFGS: 8 10:42:52 -143.052748 3.126868 BFGS: 9 10:42:53 -143.516589 3.110013 BFGS: 10 10:42:53 -143.978108 3.092669 BFGS: 11 10:42:53 -144.437189 3.074780 BFGS: 12 10:42:53 -144.893717 3.056299 BFGS: 13 10:42:53 -145.347576 3.037185 BFGS: 14 10:42:53 -145.799066 3.025238 BFGS: 15 10:42:53 -146.250860 3.005383 BFGS: 16 10:42:53 -146.700046 2.987207 BFGS: 17 10:42:53 -147.145901 2.970073 BFGS: 18 10:42:54 -147.588668 2.950632 BFGS: 19 10:42:54 -148.027958 2.927133 BFGS: 20 10:42:54 -148.463830 2.904319 BFGS: 21 10:42:54 -148.896120 2.880834 BFGS: 22 10:42:54 -149.324632 2.855122 BFGS: 23 10:42:54 -149.749266 2.828452 BFGS: 24 10:42:54 -150.169900 2.800833 BFGS: 25 10:42:54 -150.586406 2.772264 BFGS: 26 10:42:54 -150.998648 2.742736 BFGS: 27 10:42:54 -151.406490 2.712237 BFGS: 28 10:42:54 -151.809789 2.680750 BFGS: 29 10:42:54 -152.208398 2.648256 BFGS: 30 10:42:54 -152.602170 2.614737 BFGS: 31 10:42:55 -152.990951 2.580171 BFGS: 32 10:42:55 -153.374586 2.544801 BFGS: 33 10:42:55 -153.752915 2.508729 BFGS: 34 10:42:55 -154.125776 2.471561 BFGS: 35 10:42:55 -154.493002 2.433273 BFGS: 36 10:42:55 -154.854424 2.393842 BFGS: 37 10:42:55 -155.209867 2.353244 BFGS: 38 10:42:55 -155.559179 2.311686 BFGS: 39 10:42:55 -155.902165 2.268683 BFGS: 40 10:42:55 -156.238630 2.224437 BFGS: 41 10:42:55 -156.568386 2.178922 BFGS: 42 10:42:55 -156.891240 2.132112 BFGS: 43 10:42:55 -157.206995 2.083978 BFGS: 44 10:42:55 -157.515449 2.034494 BFGS: 45 10:42:55 -157.816376 1.983634 BFGS: 46 10:42:55 -158.109493 1.931383 BFGS: 47 10:42:56 -158.394587 1.877713 BFGS: 48 10:42:56 -158.671444 1.822597 BFGS: 49 10:42:56 -158.939843 1.766006 BFGS: 50 10:42:56 -159.199658 1.709595 BFGS: 51 10:42:56 -159.450664 1.649836 BFGS: 52 10:42:56 -159.692583 1.588667 BFGS: 53 10:42:56 -159.925121 1.525895 BFGS: 54 10:42:56 -160.148035 1.461497 BFGS: 55 10:42:56 -160.361080 1.395442 BFGS: 56 10:42:56 -160.564003 1.327702 BFGS: 57 10:42:56 -160.756550 1.258243 BFGS: 58 10:42:56 -160.938459 1.187035 BFGS: 59 10:42:56 -161.109466 1.114045 BFGS: 60 10:42:56 -161.269301 1.039242 BFGS: 61 10:42:56 -161.417690 0.962592 BFGS: 62 10:42:56 -161.554354 0.884065 BFGS: 63 10:42:56 -161.679030 0.804430 BFGS: 64 10:42:56 -161.791476 0.722062 BFGS: 65 10:42:56 -161.891340 0.637732 BFGS: 66 10:42:56 -161.978326 0.551408 BFGS: 67 10:42:56 -162.052146 0.463067 BFGS: 68 10:42:56 -162.112502 0.372694 BFGS: 69 10:42:57 -162.159096 0.280285 BFGS: 70 10:42:57 -162.191634 0.185858 BFGS: 71 10:42:57 -162.209849 0.089509 BFGS: 72 10:42:57 -162.213989 0.035408 BFGS: 73 10:42:57 -162.214017 0.034325 BFGS: 74 10:42:57 -162.214509 0.034184 BFGS: 75 10:42:57 -162.215818 0.069271 BFGS: 76 10:42:57 -162.217525 0.104192 BFGS: 77 10:42:57 -162.219166 0.139435 BFGS: 78 10:42:57 -162.220646 0.174686 BFGS: 79 10:42:57 -162.221912 0.209893 BFGS: 80 10:42:57 -162.223139 0.244527 BFGS: 81 10:42:57 -162.224363 0.278931 BFGS: 82 10:42:57 -162.225635 0.313122 BFGS: 83 10:42:57 -162.227011 0.347125 BFGS: 84 10:42:57 -162.228527 0.380957 BFGS: 85 10:42:57 -162.230192 0.414638 BFGS: 86 10:42:57 -162.231995 0.448186 BFGS: 87 10:42:57 -162.233916 0.481619 BFGS: 88 10:42:57 -162.235942 0.514943 BFGS: 89 10:42:57 -162.238061 0.548163 BFGS: 90 10:42:57 -162.240267 0.581284 BFGS: 91 10:42:57 -162.242557 0.614313 BFGS: 92 10:42:57 -162.244927 0.647262 BFGS: 93 10:42:58 -162.247376 0.680146 BFGS: 94 10:42:58 -162.249905 0.712989 BFGS: 95 10:42:58 -162.252517 0.745821 BFGS: 96 10:42:58 -162.255224 0.778676 BFGS: 97 10:42:58 -162.258093 0.811533 BFGS: 98 10:42:58 -162.261590 0.843766 BFGS: 99 10:42:58 -162.267920 0.872387 BFGS: 100 10:42:58 -162.281093 0.901758 BFGS: 101 10:42:58 -162.299737 0.909343 BFGS: 102 10:42:58 -162.318313 0.921741 BFGS: 103 10:42:58 -162.336296 0.929979 BFGS: 104 10:42:58 -162.126928 1.437045 BFGS: 105 10:42:58 -162.311329 1.169413 BFGS: 106 10:42:58 -162.363965 1.148411 BFGS: 107 10:42:58 -162.399017 1.146989 BFGS: 108 10:42:58 -162.428857 1.153212 BFGS: 109 10:42:58 -162.456668 1.163245 BFGS: 110 10:42:58 -162.483627 1.175368 BFGS: 111 10:42:58 -162.510285 1.190819 BFGS: 112 10:42:58 -162.537031 1.203656 BFGS: 113 10:42:58 -162.563857 1.216646 BFGS: 114 10:42:58 -162.590525 1.228058 BFGS: 115 10:42:58 -162.616630 1.236068 BFGS: 116 10:42:59 -162.641534 1.240452 BFGS: 117 10:42:59 -162.663719 1.239513 BFGS: 118 10:42:59 -162.681493 1.233843 BFGS: 119 10:42:59 -162.708293 1.259646 BFGS: 120 10:42:59 -162.734514 1.282338 BFGS: 121 10:42:59 -162.760762 1.304500 BFGS: 122 10:42:59 -162.787111 1.326492 BFGS: 123 10:42:59 -162.813556 1.348412 BFGS: 124 10:42:59 -162.840085 1.370295 BFGS: 125 10:42:59 -162.866684 1.392153 BFGS: 126 10:42:59 -162.893341 1.413990 BFGS: 127 10:42:59 -162.920045 1.435807 BFGS: 128 10:42:59 -162.946786 1.457604 BFGS: 129 10:42:59 -162.973554 1.479379 BFGS: 130 10:42:59 -163.000408 1.500383 BFGS: 131 10:42:59 -163.027815 1.522591 BFGS: 132 10:42:59 -163.054924 1.544218 BFGS: 133 10:42:59 -163.082339 1.565105 BFGS: 134 10:42:59 -163.109699 1.585904 BFGS: 135 10:42:59 -163.137546 1.607719 BFGS: 136 10:42:59 -163.165273 1.629197 BFGS: 137 10:42:59 -163.193003 1.650615 BFGS: 138 10:42:59 -163.220733 1.671993 BFGS: 139 10:43:00 -163.248465 1.693338 BFGS: 140 10:43:00 -163.276230 1.713903 BFGS: 141 10:43:00 -163.303393 1.733445 BFGS: 142 10:43:00 -163.331663 1.755464 BFGS: 143 10:43:00 -163.359347 1.776100 BFGS: 144 10:43:00 -163.387298 1.797269 BFGS: 145 10:43:00 -163.415170 1.818149 BFGS: 146 10:43:00 -163.443114 1.839101 BFGS: 147 10:43:00 -163.471067 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-382.233395 52.020549 BFGS: 865 10:43:38 -382.762632 52.132100 BFGS: 866 10:43:38 -383.295235 52.408077 BFGS: 867 10:43:38 -383.824322 52.551984 BFGS: 868 10:43:38 -384.357504 52.781562 BFGS: 869 10:43:38 -384.887153 52.967736 BFGS: 870 10:43:38 -385.421026 53.150257 BFGS: 871 10:43:38 -385.951452 53.373173 BFGS: 872 10:43:39 -386.486539 53.534262 BFGS: 873 10:43:39 -387.017671 53.758425 BFGS: 874 10:43:39 -387.553796 53.927346 BFGS: 875 10:43:39 -388.086301 54.123708 BFGS: 876 10:43:39 -388.623223 54.324736 BFGS: 877 10:43:39 -389.157854 54.475444 BFGS: 878 10:43:39 -389.695890 54.714962 BFGS: 879 10:43:39 -390.233214 54.818009 BFGS: 880 10:43:39 -390.772992 55.089679 BFGS: 881 10:43:39 -391.313296 55.146221 BFGS: 882 10:43:39 -391.855312 55.457385 BFGS: 883 10:43:39 -392.399298 55.476760 BFGS: 884 10:43:39 -392.943568 55.789984 BFGS: 885 10:43:39 -393.491633 55.822116 BFGS: 886 10:43:40 -394.038918 56.076620 BFGS: 887 10:43:40 -394.591750 56.160093 BFGS: 888 10:43:40 -395.143445 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-440.355715 45.930671 BFGS: 938 10:43:43 -442.417525 44.854153 BFGS: 939 10:43:44 -444.600255 43.691994 BFGS: 940 10:43:44 -446.907385 42.468807 BFGS: 941 10:43:44 -449.361341 41.169811 BFGS: 942 10:43:44 -451.939864 39.778966 BFGS: 943 10:43:44 -454.704980 38.276622 BFGS: 944 10:43:44 -457.643971 36.723565 BFGS: 945 10:43:44 -460.801088 35.024399 BFGS: 946 10:43:44 -464.191535 33.225645 BFGS: 947 10:43:44 -467.523211 31.467965 BFGS: 948 10:43:44 -470.789826 29.765417 BFGS: 949 10:43:44 -474.000367 28.121921 BFGS: 950 10:43:44 -477.174384 26.530576 BFGS: 951 10:43:44 -480.318418 25.004907 BFGS: 952 10:43:45 -483.447021 23.509173 BFGS: 953 10:43:45 -486.595545 22.063616 BFGS: 954 10:43:45 -489.811466 20.639536 BFGS: 955 10:43:45 -492.707510 19.351905 BFGS: 956 10:43:45 -496.585043 17.732440 BFGS: 957 10:43:45 -499.683740 15.545965 BFGS: 958 10:43:45 -500.862332 15.413546 BFGS: 959 10:43:45 -501.941181 15.012866 BFGS: 960 10:43:45 -502.888229 14.794457 BFGS: 961 10:43:45 -503.808067 14.559819 BFGS: 962 10:43:45 -504.670940 14.308350 BFGS: 963 10:43:45 -505.496341 14.033155 BFGS: 964 10:43:46 -506.272141 13.735124 BFGS: 965 10:43:46 -507.001071 13.413173 BFGS: 966 10:43:46 -507.678062 13.071909 BFGS: 967 10:43:46 -508.302666 12.713146 BFGS: 968 10:43:46 -508.873274 12.341161 BFGS: 969 10:43:46 -509.390306 11.955039 BFGS: 970 10:43:46 -509.854690 11.557005 BFGS: 971 10:43:46 -510.267114 11.149629 BFGS: 972 10:43:46 -510.633218 10.726046 BFGS: 973 10:43:46 -510.955656 10.286169 BFGS: 974 10:43:46 -511.238149 9.835025 BFGS: 975 10:43:46 -511.488014 9.371771 BFGS: 976 10:43:46 -511.710027 8.855232 BFGS: 977 10:43:47 -511.910873 8.305992 BFGS: 978 10:43:47 -512.096092 7.700937 BFGS: 979 10:43:47 -512.271674 7.017521 BFGS: 980 10:43:47 -512.448303 6.212804 BFGS: 981 10:43:47 -512.606325 6.007237 BFGS: 982 10:43:47 -512.830001 6.253897 BFGS: 983 10:43:47 -513.119316 6.120020 BFGS: 984 10:43:47 -513.654036 6.808764 BFGS: 985 10:43:47 -514.085246 7.141339 BFGS: 986 10:43:47 -514.554058 7.488330 BFGS: 987 10:43:47 -515.070581 8.127356 BFGS: 988 10:43:47 -515.625688 8.428115 BFGS: 989 10:43:47 -516.215500 8.306942 BFGS: 990 10:43:48 -516.839818 7.636523 BFGS: 991 10:43:48 -517.490563 6.064270 BFGS: 992 10:43:48 -517.981114 3.028678 BFGS: 993 10:43:48 -518.108180 1.048267 BFGS: 994 10:43:48 -518.145877 0.397911 BFGS: 995 10:43:48 -518.152632 0.210865 BFGS: 996 10:43:48 -518.153866 0.108688 BFGS: 997 10:43:48 -518.154133 0.056046 BFGS: 998 10:43:48 -518.154181 0.036037 BFGS: 999 10:43:48 -518.154197 0.025960 BFGS: 1000 10:43:48 -518.154210 0.021176 BFGS: 1001 10:43:48 -518.154218 0.022793 BFGS: 1002 10:43:48 -518.154227 0.032939 BFGS: 1003 10:43:48 -518.154230 0.034276 BFGS: 1004 10:43:49 -518.154247 0.045052 BFGS: 1005 10:43:49 -518.154258 0.049104 BFGS: 1006 10:43:49 -518.154313 0.062422 BFGS: 1007 10:43:49 -518.154412 0.091608 BFGS: 1008 10:43:49 -518.154674 0.159810 BFGS: 1009 10:43:49 -518.155266 0.272343 BFGS: 1010 10:43:49 -518.156721 0.467588 BFGS: 1011 10:43:49 -518.160411 0.808067 BFGS: 1012 10:43:49 -518.165706 1.111465 BFGS: 1013 10:43:49 -518.171567 1.377245 BFGS: 1014 10:43:49 -518.177214 1.653994 BFGS: 1015 10:43:49 -518.182995 1.927369 BFGS: 1016 10:43:49 -518.188957 2.200054 BFGS: 1017 10:43:50 -518.197948 2.462910 BFGS: 1018 10:43:50 -518.210739 2.662299 BFGS: 1019 10:43:50 -518.228315 2.849909 BFGS: 1020 10:43:50 -518.255074 2.980017 BFGS: 1021 10:43:50 -518.289036 3.094532 BFGS: 1022 10:43:50 -518.336101 3.163891 BFGS: 1023 10:43:50 -518.395134 3.205196 BFGS: 1024 10:43:50 -518.473354 3.219756 BFGS: 1025 10:43:50 -518.569895 3.177327 BFGS: 1026 10:43:50 -518.684475 3.102241 BFGS: 1027 10:43:50 -518.819944 2.992003 BFGS: 1028 10:43:50 -518.979822 2.842734 BFGS: 1029 10:43:50 -519.173704 2.651519 BFGS: 1030 10:43:51 -519.404715 2.407169 BFGS: 1031 10:43:51 -519.675733 2.113042 BFGS: 1032 10:43:51 -519.996472 1.769184 BFGS: 1033 10:43:51 -520.372841 1.378292 BFGS: 1034 10:43:51 -520.819716 1.179086 BFGS: 1035 10:43:51 -521.354300 1.281900 BFGS: 1036 10:43:51 -521.990820 1.446243 BFGS: 1037 10:43:51 -522.753628 1.697738 BFGS: 1038 10:43:51 -523.673870 2.054216 BFGS: 1039 10:43:51 -524.783850 2.475169 BFGS: 1040 10:43:51 -526.076417 2.682000 BFGS: 1041 10:43:51 -527.409508 1.788984 BFGS: 1042 10:43:51 -528.190459 4.879401 BFGS: 1043 10:43:52 -528.972758 3.363032 BFGS: 1044 10:43:52 -529.644894 3.707932 BFGS: 1045 10:43:52 -530.211733 4.128229 BFGS: 1046 10:43:52 -530.536026 4.593784 BFGS: 1047 10:43:52 -530.655801 4.256503 BFGS: 1048 10:43:52 -530.710955 3.746760 BFGS: 1049 10:43:52 -530.780490 2.932619 BFGS: 1050 10:43:52 -530.807495 2.644518 BFGS: 1051 10:43:52 -530.825429 2.616967 BFGS: 1052 10:43:52 -530.833564 2.690448 BFGS: 1053 10:43:52 -530.838701 2.799021 BFGS: 1054 10:43:52 -530.841917 2.903331 BFGS: 1055 10:43:52 -530.844220 3.033625 BFGS: 1056 10:43:53 -530.845396 3.058968 BFGS: 1057 10:43:53 -530.849022 3.078811 BFGS: 1058 10:43:53 -530.852489 2.977683 BFGS: 1059 10:43:53 -530.863022 2.599876 BFGS: 1060 10:43:53 -530.876954 1.965441 BFGS: 1061 10:43:53 -530.892203 1.152880 BFGS: 1062 10:43:53 -530.904379 0.601490 BFGS: 1063 10:43:53 -530.909578 0.263262 BFGS: 1064 10:43:53 -530.910829 0.105029 BFGS: 1065 10:43:53 -530.910982 0.022177 BFGS: 1066 10:43:53 -530.910991 0.006863 BFGS: 1067 10:43:53 -530.910992 0.003685 BFGS: 1068 10:43:53 -530.910993 0.001855 BFGS: 1069 10:43:54 -530.910993 0.000758 BFGS: 1070 10:43:54 -530.910993 0.000258 BFGS: 1071 10:43:54 -530.910993 0.000096 BFGS: 1072 10:43:54 -530.910993 0.000043 BFGS: 1073 10:43:54 -530.910993 0.000011 BFGS: 1074 10:43:54 -530.910993 0.000002 BFGS: 1075 10:43:54 -530.910993 0.000001 BFGS: 1076 10:43:54 -530.910993 0.000001 BFGS: 1077 10:43:54 -530.910993 0.000000 BFGS: 1078 10:43:54 -530.910993 0.000000 BFGS: 1079 10:43:54 -530.910993 0.000000 BFGS: 1080 10:43:54 -530.910993 0.000000 BFGS: 1081 10:43:54 -530.910993 0.000000 BFGS: 1082 10:43:55 -530.910993 0.000000 BFGS: 1083 10:43:55 -530.910993 0.000000 Minimization converged after 1083 steps. Maximum force component: 4.174824614777123e-09 eV/Angstrom Maximum stress component: 1.3939322519831504e-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 = [[0. 0. 0.00933534] [0.66666667 0.33333333 0.34266868] [0.33333333 0.66666667 0.67600201] [0. 1. 0.3134593 ] [0.66666667 0.33333333 0.64679263] [0.33333333 0.66666667 0.98012597] [0. 1. 0.51791727] [0.66666667 0.33333333 0.85125061] [0.33333333 0.66666667 0.18458394] [0. 0. 0.82200258] [0.66666667 0.33333333 0.15533591] [0.33333333 0.66666667 0.48866924] [1. 1. 0.12613522] [0.66666667 0.33333333 0.45946855] [0.33333333 0.66666667 0.79280189] [0. 1. 0.43026868] [0.66666667 0.33333333 0.76360201] [0.33333333 0.66666667 0.09693535] [1. 1. 0.06773524] [0.66666667 0.33333333 0.40106857] [0.33333333 0.66666667 0.7344019 ] [0. 0. 0.70520203] [0.66666667 0.33333333 0.03853537] [0.33333333 0.66666667 0.3718687 ] [1. 1. 0.02495638] [0.66666667 0.33333333 0.35828972] [0.33333333 0.66666667 0.69162305] [0. 1. 0.32908899] [0.66666667 0.33333333 0.66242232] [0.33333333 0.66666667 0.99575566] [0. 1. 0.63298164] [0.66666667 0.33333333 0.96631497] [0.33333333 0.66666667 0.2996483 ] [0. 0. 0.83763256] [0.66666667 0.33333333 0.17096589] [0.33333333 0.66666667 0.50429922] [1. 1. 0.14175638] [0.66666667 0.33333333 0.47508971] [0.33333333 0.66666667 0.80842304] [0. 1. 0.44588958] [0.66666667 0.33333333 0.77922291] [0.33333333 0.66666667 0.11255624] [1. 1. 0.08335636] [0.66666667 0.33333333 0.4166897 ] [0.33333333 0.66666667 0.75002303] [0. 0. 0.72082293] [0.66666667 0.33333333 0.05415626] [0.33333333 0.66666667 0.38748959]] cellpar = Cell([[2.102123950589672, 5.393829019073397e-17, 5.192310804762289e-15], [-1.051061975294836, 1.8204927431144362, -4.71095710955439e-16], [6.436989520128317e-14, -6.74587088490204e-14, 135.29864904170782]]) forces = [[ 1.90194985e-25 -1.99322100e-25 3.99775755e-10] [ 1.90196459e-25 -1.99322100e-25 3.99775755e-10] [ 1.90196459e-25 -1.99322100e-25 3.99775755e-10] [-1.04127999e-24 1.09124625e-24 -2.18865950e-09] [-1.04128004e-24 1.09124625e-24 -2.18865950e-09] [-1.04127949e-24 1.09124625e-24 -2.18865950e-09] [-8.32491080e-26 8.72433113e-26 -1.74974543e-10] [-8.32491080e-26 8.72458644e-26 -1.74974543e-10] [-8.32491080e-26 8.72458644e-26 -1.74974543e-10] [-2.30732875e-25 2.41804829e-25 -4.84981297e-10] [-2.30732506e-25 2.41802276e-25 -4.84981297e-10] [-2.30732506e-25 2.41802276e-25 -4.84981297e-10] [-1.98622251e-24 2.08153315e-24 -4.17482461e-09] [-1.98622251e-24 2.08153315e-24 -4.17482461e-09] [-1.98622343e-24 2.08153315e-24 -4.17482461e-09] [-3.99580202e-25 4.18751119e-25 -8.39868737e-10] [-3.99582413e-25 4.18753672e-25 -8.39868737e-10] [-3.99581676e-25 4.18754948e-25 -8.39868737e-10] [ 5.79967479e-25 -6.07799453e-25 1.21902354e-09] [ 5.79968953e-25 -6.07799453e-25 1.21902354e-09] [ 5.79967479e-25 -6.07799453e-25 1.21902354e-09] [ 1.62913818e-25 -1.70729454e-25 3.42413515e-10] [ 1.62913081e-25 -1.70729454e-25 3.42413515e-10] [ 1.62913081e-25 -1.70729454e-25 3.42413515e-10] [-4.07602753e-25 4.27161725e-25 -8.56737481e-10] [-4.07604227e-25 4.27161725e-25 -8.56737481e-10] [-4.07601279e-25 4.27160448e-25 -8.56737481e-10] [-1.22142612e-25 1.28001590e-25 -2.56721439e-10] [-1.22142612e-25 1.28001590e-25 -2.56721439e-10] [-1.22141138e-25 1.28001590e-25 -2.56721439e-10] [ 1.08798602e-24 -1.14018827e-24 2.28681500e-09] [ 1.08798455e-24 -1.14018827e-24 2.28681500e-09] [ 1.08798050e-24 -1.14018827e-24 2.28681500e-09] [ 8.86407317e-26 -9.28952634e-26 1.86325750e-10] [ 8.86407317e-26 -9.28952634e-26 1.86325750e-10] [ 8.86370466e-26 -9.28952634e-26 1.86325750e-10] [ 1.84277607e-24 -1.93120345e-24 3.87333101e-09] [ 1.84277018e-24 -1.93119834e-24 3.87333101e-09] [ 1.84277340e-24 -1.93120090e-24 3.87333101e-09] [ 3.86526219e-25 -4.05074834e-25 8.12433758e-10] [ 3.86527141e-25 -4.05074834e-25 8.12433758e-10] [ 3.86526219e-25 -4.05074834e-25 8.12433758e-10] [ 3.43503285e-26 -3.59986634e-26 7.21982068e-11] [ 3.43491309e-26 -3.59973869e-26 7.21982068e-11] [ 3.43491309e-26 -3.59973869e-26 7.21982068e-11] [-1.02544164e-25 1.07468947e-25 -2.15555478e-10] [-1.02544164e-25 1.07468947e-25 -2.15555478e-10] [-1.02547113e-25 1.07468947e-25 -2.15555478e-10]] stress = [ 1.39393225e-11 1.39393225e-11 2.55214024e-12 3.50287015e-27 -1.21249870e-26 2.73926655e-28] energy per atom = -11.060645678775565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1