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 12:17:39 -139.358644 3.303334 BFGS: 1 12:17:40 -139.806435 3.288578 BFGS: 2 12:17:40 -140.279617 3.273534 BFGS: 3 12:17:40 -140.751365 3.258817 BFGS: 4 12:17:40 -141.221551 3.244233 BFGS: 5 12:17:40 -141.690043 3.229623 BFGS: 6 12:17:40 -142.156708 3.214855 BFGS: 7 12:17:40 -142.621418 3.199820 BFGS: 8 12:17:40 -143.084047 3.184426 BFGS: 9 12:17:40 -143.544474 3.168600 BFGS: 10 12:17:40 -144.002583 3.152280 BFGS: 11 12:17:40 -144.458260 3.135415 BFGS: 12 12:17:41 -144.911391 3.117964 BFGS: 13 12:17:41 -145.361866 3.099890 BFGS: 14 12:17:41 -145.809574 3.081165 BFGS: 15 12:17:41 -146.256005 3.061762 BFGS: 16 12:17:41 -146.701430 3.041644 BFGS: 17 12:17:41 -147.143758 3.020766 BFGS: 18 12:17:41 -147.583162 3.005682 BFGS: 19 12:17:41 -148.019012 2.983280 BFGS: 20 12:17:41 -148.451495 2.963056 BFGS: 21 12:17:41 -148.880448 2.941602 BFGS: 22 12:17:41 -149.305645 2.917247 BFGS: 23 12:17:41 -149.727005 2.891924 BFGS: 24 12:17:41 -150.144417 2.865666 BFGS: 25 12:17:41 -150.557762 2.838487 BFGS: 26 12:17:41 -150.966917 2.810391 BFGS: 27 12:17:41 -151.371751 2.781374 BFGS: 28 12:17:41 -151.772129 2.751425 BFGS: 29 12:17:41 -152.167915 2.720532 BFGS: 30 12:17:41 -152.558967 2.688679 BFGS: 31 12:17:42 -152.945141 2.655850 BFGS: 32 12:17:42 -153.326289 2.622027 BFGS: 33 12:17:42 -153.702263 2.587191 BFGS: 34 12:17:42 -154.072909 2.551324 BFGS: 35 12:17:42 -154.438071 2.514407 BFGS: 36 12:17:42 -154.797592 2.476420 BFGS: 37 12:17:42 -155.151308 2.437343 BFGS: 38 12:17:42 -155.499068 2.397776 BFGS: 39 12:17:42 -155.840776 2.357085 BFGS: 40 12:17:42 -156.176182 2.314628 BFGS: 41 12:17:42 -156.505109 2.271003 BFGS: 42 12:17:42 -156.827381 2.226187 BFGS: 43 12:17:42 -157.142818 2.180159 BFGS: 44 12:17:43 -157.451238 2.132895 BFGS: 45 12:17:43 -157.752454 2.084375 BFGS: 46 12:17:43 -158.046277 2.034578 BFGS: 47 12:17:43 -158.332517 1.983481 BFGS: 48 12:17:44 -158.610977 1.931063 BFGS: 49 12:17:44 -158.881459 1.877302 BFGS: 50 12:17:44 -159.143762 1.822176 BFGS: 51 12:17:44 -159.397957 1.769015 BFGS: 52 12:17:44 -159.644069 1.713274 BFGS: 53 12:17:45 -159.881309 1.653982 BFGS: 54 12:17:45 -160.109541 1.593240 BFGS: 55 12:17:45 -160.328550 1.531028 BFGS: 56 12:17:45 -160.538117 1.467327 BFGS: 57 12:17:45 -160.738024 1.402119 BFGS: 58 12:17:45 -160.928048 1.335386 BFGS: 59 12:17:45 -161.107964 1.267110 BFGS: 60 12:17:45 -161.277547 1.197277 BFGS: 61 12:17:46 -161.436571 1.125874 BFGS: 62 12:17:46 -161.584807 1.052891 BFGS: 63 12:17:46 -161.722030 0.978319 BFGS: 64 12:17:46 -161.848013 0.902157 BFGS: 65 12:17:46 -161.962569 0.824582 BFGS: 66 12:17:46 -162.065498 0.745276 BFGS: 67 12:17:47 -162.156532 0.664377 BFGS: 68 12:17:47 -162.235459 0.581951 BFGS: 69 12:17:47 -162.302089 0.498133 BFGS: 70 12:17:47 -162.356249 0.412866 BFGS: 71 12:17:47 -162.397796 0.326381 BFGS: 72 12:17:47 -162.426644 0.238958 BFGS: 73 12:17:47 -162.442822 0.151200 BFGS: 74 12:17:47 -162.446901 0.080374 BFGS: 75 12:17:48 -162.447077 0.080976 BFGS: 76 12:17:48 -162.455201 0.112428 BFGS: 77 12:17:48 -162.465242 0.142963 BFGS: 78 12:17:48 -162.477317 0.173419 BFGS: 79 12:17:48 -162.491501 0.203918 BFGS: 80 12:17:48 -162.507857 0.234524 BFGS: 81 12:17:48 -162.526431 0.265267 BFGS: 82 12:17:48 -162.547258 0.296164 BFGS: 83 12:17:49 -162.570364 0.327224 BFGS: 84 12:17:49 -162.595767 0.358454 BFGS: 85 12:17:49 -162.623478 0.389857 BFGS: 86 12:17:49 -162.653516 0.421657 BFGS: 87 12:17:49 -162.685868 0.453582 BFGS: 88 12:17:49 -162.720558 0.485689 BFGS: 89 12:17:50 -162.757584 0.517775 BFGS: 90 12:17:50 -162.796952 0.550102 BFGS: 91 12:17:50 -162.838650 0.582626 BFGS: 92 12:17:50 -162.882678 0.615353 BFGS: 93 12:17:50 -162.929039 0.648507 BFGS: 94 12:17:50 -162.977737 0.682862 BFGS: 95 12:17:50 -163.028719 0.716783 BFGS: 96 12:17:51 -163.082047 0.749902 BFGS: 97 12:17:51 -163.137807 0.783682 BFGS: 98 12:17:51 -163.195913 0.817710 BFGS: 99 12:17:51 -163.256380 0.852425 BFGS: 100 12:17:51 -163.319177 0.886828 BFGS: 101 12:17:51 -163.384416 0.921602 BFGS: 102 12:17:51 -163.452067 0.956681 BFGS: 103 12:17:51 -163.522111 0.992073 BFGS: 104 12:17:51 -163.594505 1.027640 BFGS: 105 12:17:51 -163.669315 1.063494 BFGS: 106 12:17:52 -163.746555 1.099611 BFGS: 107 12:17:52 -163.826270 1.136095 BFGS: 108 12:17:52 -163.908422 1.172810 BFGS: 109 12:17:52 -163.993088 1.209911 BFGS: 110 12:17:52 -164.080230 1.247284 BFGS: 111 12:17:52 -164.169902 1.284991 BFGS: 112 12:17:52 -164.262196 1.324278 BFGS: 113 12:17:52 -164.356911 1.362676 BFGS: 114 12:17:52 -164.454439 1.401528 BFGS: 115 12:17:53 -164.554623 1.440673 BFGS: 116 12:17:53 -164.657589 1.481502 BFGS: 117 12:17:53 -164.763175 1.522702 BFGS: 118 12:17:53 -164.871614 1.563200 BFGS: 119 12:17:53 -164.983108 1.604142 BFGS: 120 12:17:53 -165.097535 1.645475 BFGS: 121 12:17:54 -165.214981 1.687285 BFGS: 122 12:17:54 -165.335538 1.729612 BFGS: 123 12:17:54 -165.459317 1.772491 BFGS: 124 12:17:54 -165.586447 1.815961 BFGS: 125 12:17:54 -165.717082 1.860063 BFGS: 126 12:17:54 -165.851407 1.904848 BFGS: 127 12:17:55 -165.989651 1.950378 BFGS: 128 12:17:55 -166.132094 1.996724 BFGS: 129 12:17:55 -166.279088 2.043977 BFGS: 130 12:17:55 -166.431083 2.092251 BFGS: 131 12:17:55 -166.588658 2.141686 BFGS: 132 12:17:56 -166.752583 2.192469 BFGS: 133 12:17:56 -166.923894 2.244844 BFGS: 134 12:17:56 -167.104027 2.299144 BFGS: 135 12:17:56 -167.295031 2.355830 BFGS: 136 12:17:57 -167.499937 2.416814 BFGS: 137 12:17:57 -167.723385 2.482150 BFGS: 138 12:17:57 -167.972381 2.551803 BFGS: 139 12:17:57 -168.258559 2.628728 BFGS: 140 12:17:57 -168.602589 2.715453 BFGS: 141 12:17:58 -169.039880 2.822672 BFGS: 142 12:17:58 -169.638174 2.948349 BFGS: 143 12:17:58 -170.492951 3.100368 BFGS: 144 12:17:58 -171.605009 3.259236 BFGS: 145 12:17:58 -172.848508 3.728453 BFGS: 146 12:17:59 -174.208771 4.294363 BFGS: 147 12:17:59 -175.660053 4.769706 BFGS: 148 12:17:59 -176.988298 5.089346 BFGS: 149 12:17:59 -177.773907 5.211304 BFGS: 150 12:17:59 -178.583118 5.295534 BFGS: 151 12:18:00 -179.407174 5.335307 BFGS: 152 12:18:00 -180.239502 5.324605 BFGS: 153 12:18:00 -181.074879 5.257737 BFGS: 154 12:18:00 -181.909373 5.129597 BFGS: 155 12:18:00 -182.739808 4.936783 BFGS: 156 12:18:00 -183.565887 4.678207 BFGS: 157 12:18:00 -184.388443 4.365462 BFGS: 158 12:18:00 -185.209950 4.278977 BFGS: 159 12:18:00 -186.033824 4.252195 BFGS: 160 12:18:00 -186.863961 4.187698 BFGS: 161 12:18:00 -187.641711 4.087903 BFGS: 162 12:18:00 -188.282475 3.980491 BFGS: 163 12:18:00 -188.828265 3.854115 BFGS: 164 12:18:00 -189.306542 3.724638 BFGS: 165 12:18:00 -189.736804 3.595899 BFGS: 166 12:18:00 -190.132524 3.470913 BFGS: 167 12:18:01 -190.503125 3.351536 BFGS: 168 12:18:01 -190.855424 3.238512 BFGS: 169 12:18:01 -191.194215 3.178168 BFGS: 170 12:18:01 -191.523158 3.151118 BFGS: 171 12:18:01 -191.845129 3.128464 BFGS: 172 12:18:01 -192.162367 3.110739 BFGS: 173 12:18:01 -192.476491 3.094882 BFGS: 174 12:18:01 -192.788972 3.081247 BFGS: 175 12:18:01 -193.100860 3.069098 BFGS: 176 12:18:01 -193.412856 3.057421 BFGS: 177 12:18:01 -193.724394 3.043217 BFGS: 178 12:18:01 -194.036235 3.028897 BFGS: 179 12:18:01 -194.350472 3.015152 BFGS: 180 12:18:01 -194.669731 3.005157 BFGS: 181 12:18:01 -194.997544 2.996093 BFGS: 182 12:18:01 -195.337336 2.990926 BFGS: 183 12:18:01 -195.693854 2.992664 BFGS: 184 12:18:01 -196.073039 2.998870 BFGS: 185 12:18:02 -196.481427 3.012322 BFGS: 186 12:18:02 -196.927351 3.034453 BFGS: 187 12:18:02 -197.421270 3.068482 BFGS: 188 12:18:02 -197.975620 3.111618 BFGS: 189 12:18:02 -198.605305 3.168438 BFGS: 190 12:18:02 -199.328083 3.235126 BFGS: 191 12:18:02 -200.164053 3.313034 BFGS: 192 12:18:02 -201.135168 3.454485 BFGS: 193 12:18:02 -202.263389 3.704035 BFGS: 194 12:18:02 -203.568293 3.952392 BFGS: 195 12:18:02 -205.062665 4.169991 BFGS: 196 12:18:02 -206.751963 4.313335 BFGS: 197 12:18:02 -208.575614 4.338252 BFGS: 198 12:18:02 -210.530648 4.219022 BFGS: 199 12:18:03 -212.707005 3.965513 BFGS: 200 12:18:03 -214.877624 3.928366 BFGS: 201 12:18:03 -217.074371 4.113391 BFGS: 202 12:18:03 -219.435668 4.304646 BFGS: 203 12:18:03 -221.992671 4.503125 BFGS: 204 12:18:03 -224.373957 4.683392 BFGS: 205 12:18:03 -226.632834 4.852746 BFGS: 206 12:18:03 -228.824288 5.017218 BFGS: 207 12:18:04 -230.998067 5.178434 BFGS: 208 12:18:04 -233.260179 5.344418 BFGS: 209 12:18:04 -235.542225 5.519521 BFGS: 210 12:18:04 -237.479173 5.646877 BFGS: 211 12:18:04 -239.360836 5.766229 BFGS: 212 12:18:04 -241.190034 5.877054 BFGS: 213 12:18:04 -242.986840 5.981415 BFGS: 214 12:18:04 -244.744923 6.077186 BFGS: 215 12:18:04 -246.459759 6.163014 BFGS: 216 12:18:04 -248.392051 6.262322 BFGS: 217 12:18:04 -250.415825 6.353732 BFGS: 218 12:18:05 -252.496843 6.432370 BFGS: 219 12:18:05 -254.574676 6.492646 BFGS: 220 12:18:05 -256.582784 6.531615 BFGS: 221 12:18:05 -258.288398 6.548098 BFGS: 222 12:18:05 -259.779012 6.547913 BFGS: 223 12:18:05 -261.123266 6.535568 BFGS: 224 12:18:05 -262.372839 6.514185 BFGS: 225 12:18:05 -263.565371 6.485326 BFGS: 226 12:18:05 -264.729903 6.449571 BFGS: 227 12:18:05 -265.844289 6.408403 BFGS: 228 12:18:05 -266.903598 6.362852 BFGS: 229 12:18:05 -267.921431 6.314090 BFGS: 230 12:18:05 -268.911556 6.262475 BFGS: 231 12:18:05 -269.863985 6.208182 BFGS: 232 12:18:05 -270.804942 6.152915 BFGS: 233 12:18:05 -271.720107 6.095704 BFGS: 234 12:18:05 -272.663143 6.040245 BFGS: 235 12:18:05 -273.604384 5.985226 BFGS: 236 12:18:05 -274.546512 5.932027 BFGS: 237 12:18:05 -275.503107 5.879585 BFGS: 238 12:18:05 -276.494306 5.826817 BFGS: 239 12:18:05 -277.529444 5.776210 BFGS: 240 12:18:05 -278.560715 5.727069 BFGS: 241 12:18:06 -279.602521 5.686024 BFGS: 242 12:18:06 -280.660432 5.644691 BFGS: 243 12:18:06 -281.734876 5.599804 BFGS: 244 12:18:06 -282.823112 5.562238 BFGS: 245 12:18:06 -283.918796 5.519129 BFGS: 246 12:18:06 -285.024021 5.748413 BFGS: 247 12:18:06 -286.134175 6.086218 BFGS: 248 12:18:06 -287.221877 6.402673 BFGS: 249 12:18:06 -288.271624 6.692301 BFGS: 250 12:18:06 -289.286470 6.955730 BFGS: 251 12:18:06 -290.259475 7.191896 BFGS: 252 12:18:06 -291.197434 7.404664 BFGS: 253 12:18:06 -292.098665 7.594161 BFGS: 254 12:18:06 -292.966551 7.763218 BFGS: 255 12:18:06 -293.802911 8.091793 BFGS: 256 12:18:07 -294.611174 8.469022 BFGS: 257 12:18:07 -295.393636 8.828951 BFGS: 258 12:18:07 -296.153617 9.169625 BFGS: 259 12:18:07 -296.894161 9.488979 BFGS: 260 12:18:07 -297.616050 9.798456 BFGS: 261 12:18:07 -298.323210 10.085654 BFGS: 262 12:18:07 -299.015787 10.365591 BFGS: 263 12:18:07 -299.697673 10.622912 BFGS: 264 12:18:08 -300.368095 10.878799 BFGS: 265 12:18:08 -301.031074 11.111035 BFGS: 266 12:18:08 -301.684705 11.347423 BFGS: 267 12:18:08 -302.334726 11.567325 BFGS: 268 12:18:08 -302.978943 11.781081 BFGS: 269 12:18:08 -303.618907 11.986722 BFGS: 270 12:18:08 -304.254152 12.184235 BFGS: 271 12:18:09 -304.885918 12.378137 BFGS: 272 12:18:09 -305.516158 12.559743 BFGS: 273 12:18:09 -306.142659 12.746603 BFGS: 274 12:18:09 -306.768753 12.911861 BFGS: 275 12:18:10 -307.391066 13.096928 BFGS: 276 12:18:10 -308.015312 13.241415 BFGS: 277 12:18:10 -308.633780 13.434493 BFGS: 278 12:18:10 -309.257603 13.551681 BFGS: 279 12:18:11 -309.872699 13.754360 BFGS: 280 12:18:11 -310.495540 13.860821 BFGS: 281 12:18:11 -311.110496 14.044882 BFGS: 282 12:18:11 -311.730478 14.166198 BFGS: 283 12:18:12 -312.346633 14.326109 BFGS: 284 12:18:12 -312.965223 14.455656 BFGS: 285 12:18:12 -313.582310 14.601265 BFGS: 286 12:18:13 -314.200660 14.731586 BFGS: 287 12:18:13 -314.818385 14.868986 BFGS: 288 12:18:13 -315.436981 14.997795 BFGS: 289 12:18:13 -316.055490 15.129342 BFGS: 290 12:18:14 -316.674719 15.255440 BFGS: 291 12:18:14 -317.294130 15.382492 BFGS: 292 12:18:14 -317.914219 15.505580 BFGS: 293 12:18:14 -318.534755 15.628652 BFGS: 294 12:18:15 -319.155977 15.748505 BFGS: 295 12:18:15 -319.777895 15.868213 BFGS: 296 12:18:15 -320.400252 15.983972 BFGS: 297 12:18:16 -321.023430 16.100522 BFGS: 298 12:18:16 -321.647157 16.213688 BFGS: 299 12:18:16 -322.271479 16.325910 BFGS: 300 12:18:16 -322.896720 16.436797 BFGS: 301 12:18:17 -323.522234 16.545502 BFGS: 302 12:18:17 -324.149213 16.651554 BFGS: 303 12:18:17 -324.776296 16.757302 BFGS: 304 12:18:17 -325.404869 16.859333 BFGS: 305 12:18:18 -326.033181 16.965563 BFGS: 306 12:18:18 -326.663018 17.057592 BFGS: 307 12:18:18 -327.292864 17.163717 BFGS: 308 12:18:18 -327.924154 17.248724 BFGS: 309 12:18:19 -328.555174 17.353179 BFGS: 310 12:18:19 -329.187901 17.431389 BFGS: 311 12:18:19 -329.819985 17.533816 BFGS: 312 12:18:20 -330.454037 17.604509 BFGS: 313 12:18:20 -331.087011 17.705106 BFGS: 314 12:18:20 -331.722224 17.768635 BFGS: 315 12:18:20 -332.356145 17.866089 BFGS: 316 12:18:21 -332.992376 17.922689 BFGS: 317 12:18:21 -333.626969 18.015380 BFGS: 318 12:18:21 -334.263910 18.067792 BFGS: 319 12:18:21 -334.899467 18.151897 BFGS: 320 12:18:21 -335.536678 18.199246 BFGS: 321 12:18:21 -336.173031 18.275773 BFGS: 322 12:18:22 -336.810384 18.317616 BFGS: 323 12:18:22 -337.447267 18.385789 BFGS: 324 12:18:22 -338.084465 18.421482 BFGS: 325 12:18:22 -338.721571 18.481254 BFGS: 326 12:18:23 -339.358227 18.510550 BFGS: 327 12:18:23 -339.995284 18.561806 BFGS: 328 12:18:23 -340.631151 18.583009 BFGS: 329 12:18:23 -341.267894 18.626203 BFGS: 330 12:18:24 -341.902445 18.638154 BFGS: 331 12:18:24 -342.538819 18.673307 BFGS: 332 12:18:24 -343.170302 18.674440 BFGS: 333 12:18:24 -343.805751 18.706155 BFGS: 334 12:18:25 -344.435302 18.697373 BFGS: 335 12:18:25 -345.069909 18.716903 BFGS: 336 12:18:25 -345.697812 18.701022 BFGS: 337 12:18:26 -346.329568 18.705825 BFGS: 338 12:18:26 -346.955591 18.683124 BFGS: 339 12:18:26 -347.584072 18.673144 BFGS: 340 12:18:26 -348.207282 18.644003 BFGS: 341 12:18:27 -348.832026 18.620627 BFGS: 342 12:18:27 -349.452329 18.582129 BFGS: 343 12:18:27 -350.072878 18.545962 BFGS: 344 12:18:28 -350.690773 18.498994 BFGS: 345 12:18:28 -351.305477 18.451397 BFGS: 346 12:18:28 -351.919568 18.392424 BFGS: 347 12:18:28 -352.529054 18.333796 BFGS: 348 12:18:28 -353.138711 18.260743 BFGS: 349 12:18:28 -353.742767 18.192853 BFGS: 350 12:18:29 -354.347569 18.103041 BFGS: 351 12:18:29 -354.945199 18.029918 BFGS: 352 12:18:29 -355.545111 17.927834 BFGS: 353 12:18:29 -356.135501 17.847165 BFGS: 354 12:18:29 -356.730322 17.717601 BFGS: 355 12:18:30 -357.313142 17.642223 BFGS: 356 12:18:30 -357.901755 17.486694 BFGS: 357 12:18:30 -358.477653 17.410300 BFGS: 358 12:18:30 -359.057971 17.233755 BFGS: 359 12:18:30 -359.626948 17.147364 BFGS: 360 12:18:31 -360.198348 16.979706 BFGS: 361 12:18:31 -360.762828 16.867632 BFGS: 362 12:18:31 -361.325193 16.700159 BFGS: 363 12:18:31 -361.884493 16.571389 BFGS: 364 12:18:31 -362.438362 16.398573 BFGS: 365 12:18:32 -362.992180 16.259878 BFGS: 366 12:18:32 -363.537813 16.078503 BFGS: 367 12:18:32 -364.086120 15.936888 BFGS: 368 12:18:32 -364.624150 15.744872 BFGS: 369 12:18:32 -365.166702 15.595074 BFGS: 370 12:18:33 -365.697824 15.397479 BFGS: 371 12:18:33 -366.233977 15.239923 BFGS: 372 12:18:33 -366.759396 15.039949 BFGS: 373 12:18:33 -367.288868 14.873334 BFGS: 374 12:18:33 -367.809515 14.673481 BFGS: 375 12:18:34 -368.332816 14.498516 BFGS: 376 12:18:34 -368.848598 14.297804 BFGS: 377 12:18:34 -369.366135 14.120317 BFGS: 378 12:18:34 -369.877859 13.919255 BFGS: 379 12:18:35 -370.390605 13.736671 BFGS: 380 12:18:35 -370.898822 13.535301 BFGS: 381 12:18:35 -371.407231 13.349704 BFGS: 382 12:18:35 -371.912182 13.149748 BFGS: 383 12:18:35 -372.416847 12.962930 BFGS: 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12:20:30 -679.535523 4.627378 BFGS: 1092 12:20:30 -679.626509 4.502636 BFGS: 1093 12:20:30 -679.713418 4.303078 BFGS: 1094 12:20:30 -679.796819 4.170171 BFGS: 1095 12:20:30 -679.876228 3.978930 BFGS: 1096 12:20:31 -679.952079 3.840280 BFGS: 1097 12:20:31 -680.024037 3.654950 BFGS: 1098 12:20:31 -680.092393 3.512981 BFGS: 1099 12:20:31 -680.156887 3.333401 BFGS: 1100 12:20:31 -680.217763 3.189111 BFGS: 1101 12:20:32 -680.274867 3.020070 BFGS: 1102 12:20:32 -680.328339 2.876071 BFGS: 1103 12:20:32 -680.378066 2.741401 BFGS: 1104 12:20:32 -680.424188 2.598619 BFGS: 1105 12:20:32 -680.466932 2.434589 BFGS: 1106 12:20:32 -680.506093 2.332485 BFGS: 1107 12:20:32 -680.541725 2.180029 BFGS: 1108 12:20:32 -680.573761 2.069854 BFGS: 1109 12:20:32 -680.602262 1.913091 BFGS: 1110 12:20:32 -680.627221 1.797915 BFGS: 1111 12:20:33 -680.648711 1.640428 BFGS: 1112 12:20:33 -680.666726 1.522646 BFGS: 1113 12:20:33 -680.681346 1.362773 BFGS: 1114 12:20:33 -680.692597 1.245546 BFGS: 1115 12:20:33 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1.334267 BFGS: 1383 12:21:08 -700.664436 1.354612 BFGS: 1384 12:21:08 -700.668384 1.375368 BFGS: 1385 12:21:08 -700.672430 1.395617 BFGS: 1386 12:21:08 -700.676569 1.416101 BFGS: 1387 12:21:08 -700.680808 1.436633 BFGS: 1388 12:21:08 -700.685148 1.457392 BFGS: 1389 12:21:08 -700.689595 1.478343 BFGS: 1390 12:21:08 -700.694153 1.499531 BFGS: 1391 12:21:08 -700.698825 1.520949 BFGS: 1392 12:21:08 -700.703616 1.542611 BFGS: 1393 12:21:09 -700.708530 1.564515 BFGS: 1394 12:21:09 -700.713572 1.586666 BFGS: 1395 12:21:09 -700.718747 1.609064 BFGS: 1396 12:21:09 -700.724059 1.631711 BFGS: 1397 12:21:09 -700.729514 1.654607 BFGS: 1398 12:21:09 -700.735139 1.677753 BFGS: 1399 12:21:09 -700.740932 1.701344 BFGS: 1400 12:21:09 -700.746885 1.725120 BFGS: 1401 12:21:09 -700.753005 1.749127 BFGS: 1402 12:21:09 -700.759297 1.773310 BFGS: 1403 12:21:09 -700.765769 1.797741 BFGS: 1404 12:21:09 -700.772542 1.822406 BFGS: 1405 12:21:09 -700.779751 1.851026 BFGS: 1406 12:21:10 -700.787142 1.876337 BFGS: 1407 12:21:10 -700.794757 1.902377 BFGS: 1408 12:21:10 -700.802592 1.928154 BFGS: 1409 12:21:10 -700.810662 1.954211 BFGS: 1410 12:21:10 -700.818973 1.980401 BFGS: 1411 12:21:10 -700.827536 2.006847 BFGS: 1412 12:21:10 -700.836361 2.033530 BFGS: 1413 12:21:10 -700.845457 2.060481 BFGS: 1414 12:21:10 -700.854835 2.087700 BFGS: 1415 12:21:10 -700.864580 2.115197 BFGS: 1416 12:21:10 -700.874867 2.144752 BFGS: 1417 12:21:10 -700.885514 2.174932 BFGS: 1418 12:21:10 -700.896466 2.203597 BFGS: 1419 12:21:11 -700.907779 2.232630 BFGS: 1420 12:21:11 -700.919448 2.261646 BFGS: 1421 12:21:11 -700.931773 2.283638 BFGS: 1422 12:21:11 -700.945117 2.323715 BFGS: 1423 12:21:11 -700.959073 2.359901 BFGS: 1424 12:21:11 -700.973330 2.392009 BFGS: 1425 12:21:11 -700.988098 2.424128 BFGS: 1426 12:21:11 -701.003333 2.455341 BFGS: 1427 12:21:12 -701.019572 2.490359 BFGS: 1428 12:21:12 -701.036522 2.525538 BFGS: 1429 12:21:12 -701.053903 2.557678 BFGS: 1430 12:21:12 -701.071898 2.590417 BFGS: 1431 12:21:12 -701.090462 2.622912 BFGS: 1432 12:21:12 -701.109652 2.655780 BFGS: 1433 12:21:12 -701.129477 2.688891 BFGS: 1434 12:21:12 -701.149972 2.722381 BFGS: 1435 12:21:13 -701.171389 2.743623 BFGS: 1436 12:21:13 -701.194696 2.798200 BFGS: 1437 12:21:13 -701.218109 2.832109 BFGS: 1438 12:21:13 -701.242606 2.869833 BFGS: 1439 12:21:13 -701.267798 2.905413 BFGS: 1440 12:21:13 -701.293943 2.942084 BFGS: 1441 12:21:13 -701.321016 2.978907 BFGS: 1442 12:21:13 -701.349020 3.016059 BFGS: 1443 12:21:14 -701.378029 3.053737 BFGS: 1444 12:21:14 -701.408071 3.091840 BFGS: 1445 12:21:14 -701.439197 3.130479 BFGS: 1446 12:21:14 -701.471452 3.169646 BFGS: 1447 12:21:14 -701.505379 3.197304 BFGS: 1448 12:21:15 -701.541706 3.256526 BFGS: 1449 12:21:15 -701.578351 3.296637 BFGS: 1450 12:21:15 -701.616883 3.340665 BFGS: 1451 12:21:15 -701.657269 3.383087 BFGS: 1452 12:21:15 -701.699848 3.433297 BFGS: 1453 12:21:16 -701.743410 3.476762 BFGS: 1454 12:21:16 -701.789298 3.524933 BFGS: 1455 12:21:16 -701.836397 3.570028 BFGS: 1456 12:21:16 -701.885527 3.616823 BFGS: 1457 12:21:16 -701.936458 3.663426 BFGS: 1458 12:21:17 -701.989539 3.710114 BFGS: 1459 12:21:17 -702.045957 3.734954 BFGS: 1460 12:21:17 -702.107144 3.817072 BFGS: 1461 12:21:17 -702.167918 3.865563 BFGS: 1462 12:21:17 -702.232198 3.920262 BFGS: 1463 12:21:18 -702.298866 3.973311 BFGS: 1464 12:21:18 -702.368418 4.027466 BFGS: 1465 12:21:18 -702.440416 4.080742 BFGS: 1466 12:21:18 -702.515371 4.135093 BFGS: 1467 12:21:18 -702.593239 4.189851 BFGS: 1468 12:21:18 -702.674193 4.245355 BFGS: 1469 12:21:18 -702.758314 4.301484 BFGS: 1470 12:21:18 -702.845710 4.358250 BFGS: 1471 12:21:18 -702.936468 4.415583 BFGS: 1472 12:21:18 -703.030667 4.473409 BFGS: 1473 12:21:18 -703.128366 4.531624 BFGS: 1474 12:21:18 -703.229712 4.590096 BFGS: 1475 12:21:19 -703.335385 4.650685 BFGS: 1476 12:21:19 -703.444806 4.710688 BFGS: 1477 12:21:19 -703.557306 4.769328 BFGS: 1478 12:21:19 -703.673174 4.827054 BFGS: 1479 12:21:19 -703.792241 4.884074 BFGS: 1480 12:21:19 -703.913939 4.939169 BFGS: 1481 12:21:20 -704.038031 4.992161 BFGS: 1482 12:21:20 -704.164025 5.022435 BFGS: 1483 12:21:20 -704.297020 5.095310 BFGS: 1484 12:21:20 -704.424718 5.135434 BFGS: 1485 12:21:20 -704.553626 5.174345 BFGS: 1486 12:21:21 -704.679483 5.202219 BFGS: 1487 12:21:21 -704.803415 5.224393 BFGS: 1488 12:21:21 -704.923329 5.237280 BFGS: 1489 12:21:21 -705.039467 5.243279 BFGS: 1490 12:21:21 -705.150414 5.239823 BFGS: 1491 12:21:22 -705.256332 5.228189 BFGS: 1492 12:21:22 -705.356661 5.207608 BFGS: 1493 12:21:22 -705.451453 5.174561 BFGS: 1494 12:21:22 -705.541582 5.143259 BFGS: 1495 12:21:22 -705.625527 5.099683 BFGS: 1496 12:21:23 -705.703307 5.044973 BFGS: 1497 12:21:23 -705.775469 4.981481 BFGS: 1498 12:21:23 -705.841875 4.911377 BFGS: 1499 12:21:23 -705.902809 4.823867 BFGS: 1500 12:21:24 -705.958955 4.729766 BFGS: 1501 12:21:24 -706.008031 4.632774 BFGS: 1502 12:21:24 -706.052379 4.531456 BFGS: 1503 12:21:24 -706.089603 4.415158 BFGS: 1504 12:21:24 -706.122143 4.296072 BFGS: 1505 12:21:24 -706.147206 4.155823 BFGS: 1506 12:21:25 -706.167774 4.015270 BFGS: 1507 12:21:25 -706.180452 3.836731 BFGS: 1508 12:21:25 -706.188989 3.664262 BFGS: 1509 12:21:25 -706.193021 3.472126 BFGS: 1510 12:21:26 -706.200806 3.357863 BFGS: 1511 12:21:26 -706.320743 2.041608 BFGS: 1512 12:21:26 -706.404659 1.754366 BFGS: 1513 12:21:26 -706.465390 1.568727 BFGS: 1514 12:21:26 -706.520472 1.388362 BFGS: 1515 12:21:27 -706.571345 1.206692 BFGS: 1516 12:21:27 -706.617193 1.020978 BFGS: 1517 12:21:27 -706.656842 0.831640 BFGS: 1518 12:21:27 -706.689278 0.639836 BFGS: 1519 12:21:27 -706.713755 0.446668 BFGS: 1520 12:21:27 -706.729764 0.252817 BFGS: 1521 12:21:28 -706.736957 0.064425 BFGS: 1522 12:21:28 -706.737351 0.011972 BFGS: 1523 12:21:28 -706.737353 0.007030 BFGS: 1524 12:21:28 -706.737355 0.000891 BFGS: 1525 12:21:28 -706.737355 0.000457 BFGS: 1526 12:21:29 -706.737355 0.000134 BFGS: 1527 12:21:29 -706.737355 0.000058 BFGS: 1528 12:21:29 -706.737355 0.000013 BFGS: 1529 12:21:29 -706.737355 0.000003 BFGS: 1530 12:21:29 -706.737355 0.000001 BFGS: 1531 12:21:29 -706.737355 0.000000 BFGS: 1532 12:21:30 -706.737355 0.000000 BFGS: 1533 12:21:30 -706.737355 0.000000 BFGS: 1534 12:21:30 -706.737355 0.000000 BFGS: 1535 12:21:30 -706.737355 0.000000 BFGS: 1536 12:21:30 -706.737355 0.000000 BFGS: 1537 12:21:31 -706.737355 0.000000 BFGS: 1538 12:21:31 -706.737355 0.000000 BFGS: 1539 12:21:31 -706.737355 0.000000 Minimization converged after 1539 steps. Maximum force component: 6.131274347200054e-09 eV/Angstrom Maximum stress component: 7.408311545216525e-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 = [[0.00000000e+00 0.00000000e+00 4.76876827e-02] [6.66666667e-01 3.33333333e-01 3.81021016e-01] [3.33333333e-01 6.66666667e-01 7.14354349e-01] [4.04374545e-17 1.21679036e-29 4.00162383e-01] [6.66666667e-01 3.33333333e-01 7.33495717e-01] [3.33333333e-01 6.66666667e-01 6.68290499e-02] [4.56969727e-17 0.00000000e+00 7.97683169e-01] [6.66666667e-01 3.33333333e-01 1.31016502e-01] [3.33333333e-01 6.66666667e-01 4.64349835e-01] [4.53115050e-17 0.00000000e+00 4.83491885e-01] [6.66666667e-01 3.33333333e-01 8.16825218e-01] [3.33333333e-01 6.66666667e-01 1.50158552e-01] [5.05719316e-17 0.00000000e+00 8.81021188e-01] [6.66666667e-01 3.33333333e-01 2.14354521e-01] [3.33333333e-01 6.66666667e-01 5.47687854e-01] [5.01868868e-17 0.00000000e+00 5.66829917e-01] [6.66666667e-01 3.33333333e-01 9.00163251e-01] [3.33333333e-01 6.66666667e-01 2.33496584e-01] [5.54460780e-17 0.00000000e+00 9.64359263e-01] [6.66666667e-01 3.33333333e-01 2.97692596e-01] [3.33333333e-01 6.66666667e-01 6.31025929e-01] [5.50616626e-17 1.04296317e-28 6.50167988e-01] [6.66666667e-01 3.33333333e-01 9.83501321e-01] [3.33333333e-01 6.66666667e-01 3.16834655e-01] [5.84928927e-17 0.00000000e+00 4.51279563e-03] [6.66666667e-01 3.33333333e-01 3.37846129e-01] [3.33333333e-01 6.66666667e-01 6.71179462e-01] [3.86152100e-17 0.00000000e+00 3.60009399e-01] [6.66666667e-01 3.33333333e-01 6.93342732e-01] [3.33333333e-01 6.66666667e-01 2.66760653e-02] [4.38686267e-17 1.42538299e-28 7.54507992e-01] [6.66666667e-01 3.33333333e-01 8.78413249e-02] [3.33333333e-01 6.66666667e-01 4.21174658e-01] [4.34827758e-17 0.00000000e+00 4.43338230e-01] [6.66666667e-01 3.33333333e-01 7.76671563e-01] [3.33333333e-01 6.66666667e-01 1.10004897e-01] [4.87447718e-17 1.49491387e-28 8.37838668e-01] [6.66666667e-01 3.33333333e-01 1.71172001e-01] [3.33333333e-01 6.66666667e-01 5.04505334e-01] [4.83608250e-17 0.00000000e+00 5.26674403e-01] [6.66666667e-01 3.33333333e-01 8.60007736e-01] [3.33333333e-01 6.66666667e-01 1.93341069e-01] [5.36192060e-17 0.00000000e+00 9.21176702e-01] [6.66666667e-01 3.33333333e-01 2.54510036e-01] [3.33333333e-01 6.66666667e-01 5.87843369e-01] [5.32310645e-17 0.00000000e+00 6.10012440e-01] [6.66666667e-01 3.33333333e-01 9.43345773e-01] [3.33333333e-01 6.66666667e-01 2.76679107e-01]] cellpar = Cell([[2.096100360171454, -2.9704674025912037e-17, -4.871263616176524e-15], [-1.048050180085727, 1.8152761607900971, -1.3337329045937751e-14], [-8.914585049604226e-14, -3.5382014728346975e-14, 87.48057014515341]]) forces = [[ 7.29954203e-25 2.89719042e-25 -7.16318365e-10] [ 7.29954203e-25 2.89719042e-25 -7.16318365e-10] [ 7.29954203e-25 2.89719042e-25 -7.16318365e-10] [ 2.92409635e-24 1.16057471e-24 -2.86947305e-09] [ 2.92409635e-24 1.16057471e-24 -2.86947305e-09] [ 2.92409635e-24 1.16057471e-24 -2.86947305e-09] [-9.86080032e-25 -3.91390310e-25 9.67671199e-10] [-9.86056515e-25 -3.91400493e-25 9.67671199e-10] [-9.86056515e-25 -3.91400493e-25 9.67671199e-10] [-1.27180845e-24 -5.04781153e-25 1.24805055e-09] [-1.27181139e-24 -5.04781153e-25 1.24805055e-09] [-1.27180845e-24 -5.04781153e-25 1.24805055e-09] [ 2.57578572e-24 1.02235516e-24 -2.52768055e-09] [ 2.57578572e-24 1.02235516e-24 -2.52768055e-09] [ 2.57577396e-24 1.02235516e-24 -2.52768055e-09] [-1.61698373e-24 -6.41811025e-25 1.58680090e-09] [-1.61697197e-24 -6.41811025e-25 1.58680090e-09] [-1.61697197e-24 -6.41811025e-25 1.58680090e-09] [ 3.76694564e-24 1.49510419e-24 -3.69658335e-09] [ 3.76695152e-24 1.49510419e-24 -3.69658335e-09] [ 3.76695152e-24 1.49510419e-24 -3.69658335e-09] [-6.24794521e-24 -2.47984919e-24 6.13127435e-09] [-6.24793639e-24 -2.47986955e-24 6.13127435e-09] [-6.24794227e-24 -2.47984919e-24 6.13127435e-09] [ 2.21274396e-24 8.78238741e-25 -2.17140901e-09] [ 2.21274396e-24 8.78238741e-25 -2.17140901e-09] [ 2.21274451e-24 8.78238741e-25 -2.17140901e-09] [-1.24391078e-24 -4.93708562e-25 1.22067403e-09] [-1.24391078e-24 -4.93708562e-25 1.22067403e-09] [-1.24391078e-24 -4.93708562e-25 1.22067403e-09] [-2.66222882e-24 -1.05663316e-24 2.61249443e-09] [-2.66222882e-24 -1.05663316e-24 2.61249443e-09] [-2.66223102e-24 -1.05663316e-24 2.61249443e-09] [ 1.16049558e-24 4.60601043e-25 -1.13881706e-09] [ 1.16049558e-24 4.60601043e-25 -1.13881706e-09] [ 1.16049558e-24 4.60601043e-25 -1.13881706e-09] [ 9.04129426e-25 3.58842981e-25 -8.87237040e-10] [ 9.04129426e-25 3.58842981e-25 -8.87237040e-10] [ 9.04130896e-25 3.58842981e-25 -8.87237040e-10] [-1.26620878e-24 -5.02566033e-25 1.24256117e-09] [-1.26621163e-24 -5.02566033e-25 1.24256117e-09] [-1.26621163e-24 -5.02566033e-25 1.24256117e-09] [ 2.80816116e-25 1.11463425e-25 -2.75576127e-10] [ 2.80821995e-25 1.11458334e-25 -2.75576127e-10] [ 2.80823465e-25 1.11458334e-25 -2.75576127e-10] [ 7.40262285e-25 2.93810322e-25 -7.26433887e-10] [ 7.40262285e-25 2.93810322e-25 -7.26433887e-10] [ 7.40262285e-25 2.93810322e-25 -7.26433887e-10]] stress = [-2.27864473e-11 -2.27864473e-11 -7.40831155e-11 -6.81969949e-25 -1.45079962e-25 1.37840754e-27] energy per atom = -14.723694890303038 =============================================== ==== 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 12:21:33 -139.304681 3.253374 BFGS: 1 12:21:33 -139.749834 3.238124 BFGS: 2 12:21:33 -140.227072 3.222181 BFGS: 3 12:21:33 -140.702609 3.206478 BFGS: 4 12:21:33 -141.176416 3.190862 BFGS: 5 12:21:33 -141.648427 3.175202 BFGS: 6 12:21:33 -142.118556 3.159381 BFGS: 7 12:21:33 -142.586699 3.143299 BFGS: 8 12:21:33 -143.052748 3.126868 BFGS: 9 12:21:33 -143.516589 3.110013 BFGS: 10 12:21:33 -143.978108 3.092669 BFGS: 11 12:21:33 -144.437189 3.074780 BFGS: 12 12:21:34 -144.893717 3.056299 BFGS: 13 12:21:34 -145.347576 3.037185 BFGS: 14 12:21:34 -145.799066 3.025238 BFGS: 15 12:21:34 -146.250860 3.005383 BFGS: 16 12:21:34 -146.700046 2.987207 BFGS: 17 12:21:34 -147.145901 2.970073 BFGS: 18 12:21:34 -147.588668 2.950632 BFGS: 19 12:21:34 -148.027958 2.927133 BFGS: 20 12:21:34 -148.463830 2.904319 BFGS: 21 12:21:34 -148.896120 2.880834 BFGS: 22 12:21:34 -149.324632 2.855122 BFGS: 23 12:21:34 -149.749266 2.828452 BFGS: 24 12:21:34 -150.169900 2.800833 BFGS: 25 12:21:34 -150.586406 2.772264 BFGS: 26 12:21:34 -150.998648 2.742736 BFGS: 27 12:21:34 -151.406490 2.712237 BFGS: 28 12:21:35 -151.809789 2.680750 BFGS: 29 12:21:35 -152.208398 2.648256 BFGS: 30 12:21:35 -152.602170 2.614737 BFGS: 31 12:21:35 -152.990951 2.580171 BFGS: 32 12:21:35 -153.374586 2.544801 BFGS: 33 12:21:35 -153.752915 2.508729 BFGS: 34 12:21:35 -154.125776 2.471561 BFGS: 35 12:21:35 -154.493002 2.433273 BFGS: 36 12:21:35 -154.854424 2.393842 BFGS: 37 12:21:35 -155.209867 2.353244 BFGS: 38 12:21:35 -155.559179 2.311686 BFGS: 39 12:21:35 -155.902165 2.268683 BFGS: 40 12:21:35 -156.238630 2.224437 BFGS: 41 12:21:35 -156.568386 2.178922 BFGS: 42 12:21:35 -156.891240 2.132112 BFGS: 43 12:21:35 -157.206995 2.083978 BFGS: 44 12:21:36 -157.515449 2.034494 BFGS: 45 12:21:36 -157.816376 1.983634 BFGS: 46 12:21:36 -158.109493 1.931383 BFGS: 47 12:21:36 -158.394587 1.877713 BFGS: 48 12:21:36 -158.671444 1.822597 BFGS: 49 12:21:36 -158.939843 1.766006 BFGS: 50 12:21:36 -159.199658 1.709595 BFGS: 51 12:21:36 -159.450664 1.649836 BFGS: 52 12:21:36 -159.692583 1.588667 BFGS: 53 12:21:37 -159.925121 1.525895 BFGS: 54 12:21:37 -160.148035 1.461497 BFGS: 55 12:21:37 -160.361080 1.395442 BFGS: 56 12:21:37 -160.564003 1.327702 BFGS: 57 12:21:37 -160.756550 1.258243 BFGS: 58 12:21:37 -160.938459 1.187035 BFGS: 59 12:21:37 -161.109466 1.114045 BFGS: 60 12:21:37 -161.269301 1.039242 BFGS: 61 12:21:37 -161.417690 0.962592 BFGS: 62 12:21:38 -161.554354 0.884065 BFGS: 63 12:21:38 -161.679030 0.804430 BFGS: 64 12:21:38 -161.791476 0.722062 BFGS: 65 12:21:38 -161.891340 0.637732 BFGS: 66 12:21:38 -161.978326 0.551408 BFGS: 67 12:21:38 -162.052146 0.463067 BFGS: 68 12:21:38 -162.112502 0.372694 BFGS: 69 12:21:38 -162.159096 0.280285 BFGS: 70 12:21:38 -162.191634 0.185858 BFGS: 71 12:21:39 -162.209849 0.089509 BFGS: 72 12:21:39 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-335.762138 16.688431 BFGS: 788 12:22:39 -336.291543 16.695360 BFGS: 789 12:22:39 -336.821441 16.704640 BFGS: 790 12:22:39 -337.351483 16.713193 BFGS: 791 12:22:39 -337.881970 16.723665 BFGS: 792 12:22:39 -338.412573 16.733549 BFGS: 793 12:22:39 -338.942660 16.744465 BFGS: 794 12:22:39 -339.472823 16.755632 BFGS: 795 12:22:39 -340.002947 16.767613 BFGS: 796 12:22:39 -340.533478 16.779962 BFGS: 797 12:22:40 -341.065454 16.794290 BFGS: 798 12:22:40 -341.596903 16.807512 BFGS: 799 12:22:40 -342.127969 16.820556 BFGS: 800 12:22:40 -342.659306 16.833826 BFGS: 801 12:22:40 -343.190702 16.848147 BFGS: 802 12:22:40 -343.722216 16.862680 BFGS: 803 12:22:40 -344.253627 16.877515 BFGS: 804 12:22:40 -344.785262 16.892555 BFGS: 805 12:22:40 -345.316994 16.907784 BFGS: 806 12:22:41 -345.849069 16.923209 BFGS: 807 12:22:41 -346.381355 16.938789 BFGS: 808 12:22:41 -346.914079 16.954538 BFGS: 809 12:22:41 -347.447385 16.970783 BFGS: 810 12:22:41 -347.982594 16.987184 BFGS: 811 12:22:41 -348.517818 17.003507 BFGS: 812 12:22:41 -349.053192 17.019957 BFGS: 813 12:22:41 -349.588887 17.036409 BFGS: 814 12:22:41 -350.125017 17.052919 BFGS: 815 12:22:41 -350.661661 17.069723 BFGS: 816 12:22:42 -351.198828 17.147599 BFGS: 817 12:22:42 -351.737122 17.572257 BFGS: 818 12:22:42 -352.277185 17.986359 BFGS: 819 12:22:42 -352.817575 18.398601 BFGS: 820 12:22:42 -353.358303 18.793796 BFGS: 821 12:22:42 -353.899592 19.189812 BFGS: 822 12:22:42 -354.441448 19.568231 BFGS: 823 12:22:42 -354.984187 19.950309 BFGS: 824 12:22:42 -355.527564 20.312096 BFGS: 825 12:22:42 -356.071951 20.681788 BFGS: 826 12:22:42 -356.616986 21.027008 BFGS: 827 12:22:42 -357.163148 21.385895 BFGS: 828 12:22:42 -357.709942 21.714569 BFGS: 829 12:22:43 -358.259244 22.062097 BFGS: 830 12:22:43 -358.808776 22.366927 BFGS: 831 12:22:43 -359.359955 22.705710 BFGS: 832 12:22:43 -359.911336 23.008039 BFGS: 833 12:22:43 -360.463582 23.330860 BFGS: 834 12:22:43 -361.016446 23.624851 BFGS: 835 12:22:43 -361.570401 23.932941 BFGS: 836 12:22:43 -362.124852 24.221816 BFGS: 837 12:22:43 -362.680548 24.515749 BFGS: 838 12:22:43 -363.237313 24.795597 BFGS: 839 12:22:43 -363.795213 25.077297 BFGS: 840 12:22:43 -364.354098 25.349531 BFGS: 841 12:22:43 -364.914846 25.620918 BFGS: 842 12:22:43 -365.477030 25.880816 BFGS: 843 12:22:43 -366.041475 26.139890 BFGS: 844 12:22:43 -366.613240 26.371693 BFGS: 845 12:22:43 -367.185469 26.619929 BFGS: 846 12:22:44 -367.759108 26.846409 BFGS: 847 12:22:44 -368.334782 27.068636 BFGS: 848 12:22:44 -368.912659 27.285778 BFGS: 849 12:22:44 -369.493467 27.506327 BFGS: 850 12:22:44 -370.077412 27.708237 BFGS: 851 12:22:44 -370.664810 27.915969 BFGS: 852 12:22:44 -371.255904 28.101943 BFGS: 853 12:22:44 -371.850947 28.295613 BFGS: 854 12:22:44 -372.450379 28.463918 BFGS: 855 12:22:44 -373.055243 28.641565 BFGS: 856 12:22:44 -373.664659 28.789882 BFGS: 857 12:22:44 -374.279197 28.954457 BFGS: 858 12:22:44 -374.900220 29.053407 BFGS: 859 12:22:44 -375.527137 29.228186 BFGS: 860 12:22:44 -376.160112 29.304513 BFGS: 861 12:22:44 -376.800145 29.470997 BFGS: 862 12:22:45 -377.447328 29.500022 BFGS: 863 12:22:45 -378.102859 29.701417 BFGS: 864 12:22:45 -378.766509 29.529049 BFGS: 865 12:22:45 -379.401206 28.128713 BFGS: 866 12:22:45 -380.093244 28.349600 BFGS: 867 12:22:45 -380.787224 28.311109 BFGS: 868 12:22:45 -381.496024 28.401462 BFGS: 869 12:22:45 -382.214543 28.384696 BFGS: 870 12:22:45 -382.946753 28.433428 BFGS: 871 12:22:45 -383.691097 28.400587 BFGS: 872 12:22:45 -384.450234 28.419991 BFGS: 873 12:22:45 -385.223150 28.365956 BFGS: 874 12:22:45 -386.012149 28.358706 BFGS: 875 12:22:46 -386.816252 28.284215 BFGS: 876 12:22:46 -387.637326 28.256530 BFGS: 877 12:22:46 -388.474637 28.158204 BFGS: 878 12:22:46 -389.329915 28.105633 BFGS: 879 12:22:46 -390.201380 27.992860 BFGS: 880 12:22:46 -391.090924 27.916622 BFGS: 881 12:22:46 -391.996668 27.786887 BFGS: 882 12:22:46 -392.920177 27.688172 BFGS: 883 12:22:46 -393.859510 27.555893 BFGS: 884 12:22:46 -394.814703 27.429847 BFGS: 885 12:22:46 -395.782650 27.267857 BFGS: 886 12:22:46 -396.760734 27.119533 BFGS: 887 12:22:46 -397.741887 26.948144 BFGS: 888 12:22:46 -398.712144 26.812775 BFGS: 889 12:22:46 -399.639685 26.729138 BFGS: 890 12:22:46 -400.510219 26.759401 BFGS: 891 12:22:46 -401.326214 26.866147 BFGS: 892 12:22:47 -402.096806 27.048949 BFGS: 893 12:22:47 -402.832160 27.274102 BFGS: 894 12:22:47 -403.540492 27.541206 BFGS: 895 12:22:47 -404.228229 27.830609 BFGS: 896 12:22:47 -404.899847 28.144828 BFGS: 897 12:22:47 -405.558897 28.470876 BFGS: 898 12:22:47 -406.207639 28.817683 BFGS: 899 12:22:47 -406.847907 29.172356 BFGS: 900 12:22:47 -407.480707 29.546859 BFGS: 901 12:22:47 -408.107004 29.926516 BFGS: 902 12:22:47 -408.727069 30.327825 BFGS: 903 12:22:47 -409.341485 30.730666 BFGS: 904 12:22:47 -409.950059 31.159767 BFGS: 905 12:22:48 -410.553352 31.583626 BFGS: 906 12:22:48 -411.150767 32.043336 BFGS: 907 12:22:48 -411.743227 32.483473 BFGS: 908 12:22:48 -412.329497 32.980278 BFGS: 909 12:22:48 -412.911526 33.425016 BFGS: 910 12:22:48 -413.486662 33.974639 BFGS: 911 12:22:48 -414.059045 34.402433 BFGS: 912 12:22:48 -414.623077 35.028770 BFGS: 913 12:22:48 -415.187867 35.395131 BFGS: 914 12:22:48 -415.741045 36.117896 BFGS: 915 12:22:48 -416.299010 36.461972 BFGS: 916 12:22:48 -416.845477 37.175211 BFGS: 917 12:22:48 -417.397057 37.595238 BFGS: 918 12:22:48 -417.940309 38.230602 BFGS: 919 12:22:48 -418.489006 38.714012 BFGS: 920 12:22:49 -419.031926 39.319424 BFGS: 921 12:22:49 -419.581872 39.834492 BFGS: 922 12:22:49 -420.125802 40.408582 BFGS: 923 12:22:49 -420.680475 40.931638 BFGS: 924 12:22:49 -421.227806 41.476987 BFGS: 925 12:22:49 -421.788584 41.997868 BFGS: 926 12:22:49 -422.343285 42.513816 BFGS: 927 12:22:49 -422.910898 43.019373 BFGS: 928 12:22:49 -423.476647 43.516676 BFGS: 929 12:22:49 -424.053423 43.983860 BFGS: 930 12:22:49 -424.632024 44.446989 BFGS: 931 12:22:49 -425.220843 44.880158 BFGS: 932 12:22:49 -425.813052 45.303233 BFGS: 933 12:22:49 -426.415477 45.698829 BFGS: 934 12:22:50 -427.022436 46.089227 BFGS: 935 12:22:50 -427.639834 46.433403 BFGS: 936 12:22:50 -428.262149 46.789356 BFGS: 937 12:22:50 -428.895192 47.079966 BFGS: 938 12:22:50 -429.531769 47.438132 BFGS: 939 12:22:50 -430.182614 47.620839 BFGS: 940 12:22:50 -430.832977 47.969956 BFGS: 941 12:22:50 -431.500119 48.095685 BFGS: 942 12:22:50 -432.165720 48.413568 BFGS: 943 12:22:50 -432.847748 48.496231 BFGS: 944 12:22:51 -433.530460 48.740234 BFGS: 945 12:22:51 -434.227808 48.811725 BFGS: 946 12:22:51 -434.928253 48.983775 BFGS: 947 12:22:51 -435.641728 49.041990 BFGS: 948 12:22:51 -436.359596 49.155117 BFGS: 949 12:22:51 -437.089846 49.193344 BFGS: 950 12:22:51 -437.825008 49.252831 BFGS: 951 12:22:51 -438.572537 49.270859 BFGS: 952 12:22:51 -439.324554 49.281389 BFGS: 953 12:22:51 -440.089716 49.281948 BFGS: 954 12:22:51 -440.857905 49.243099 BFGS: 955 12:22:52 -441.640837 49.231396 BFGS: 956 12:22:52 -442.424504 49.134345 BFGS: 957 12:22:52 -443.224796 49.112564 BFGS: 958 12:22:52 -444.023661 48.955287 BFGS: 959 12:22:52 -444.839927 48.909402 BFGS: 960 12:22:52 -445.654114 48.699937 BFGS: 961 12:22:52 -446.484762 48.611639 BFGS: 962 12:22:52 -447.314567 48.355630 BFGS: 963 12:22:52 -448.158639 48.209253 BFGS: 964 12:22:52 -449.002837 47.887391 BFGS: 965 12:22:52 -449.859455 47.687970 BFGS: 966 12:22:53 -450.716690 47.303055 BFGS: 967 12:22:53 -451.584660 47.037045 BFGS: 968 12:22:53 -452.452987 46.578651 BFGS: 969 12:22:53 -453.330823 46.246593 BFGS: 970 12:22:53 -454.208304 45.712459 BFGS: 971 12:22:53 -455.094189 45.312953 BFGS: 972 12:22:53 -455.979451 45.017683 BFGS: 973 12:22:53 -456.870955 44.931411 BFGS: 974 12:22:53 -457.762319 44.827968 BFGS: 975 12:22:53 -458.658107 44.621087 BFGS: 976 12:22:53 -459.555440 44.549983 BFGS: 977 12:22:53 -460.455258 44.301170 BFGS: 978 12:22:53 -461.357944 44.187668 BFGS: 979 12:22:53 -462.261480 43.946193 BFGS: 980 12:22:54 -463.170034 43.744149 BFGS: 981 12:22:54 -464.077839 43.456290 BFGS: 982 12:22:54 -464.992990 43.215804 BFGS: 983 12:22:54 -465.901863 42.894731 BFGS: 984 12:22:54 -466.821059 42.604011 BFGS: 985 12:22:54 -467.734543 42.221215 BFGS: 986 12:22:54 -468.660264 41.884841 BFGS: 987 12:22:54 -469.577971 41.439976 BFGS: 988 12:22:54 -470.509315 41.061943 BFGS: 989 12:22:54 -471.432870 40.552299 BFGS: 990 12:22:54 -472.369650 40.078074 BFGS: 991 12:22:54 -473.299582 39.512778 BFGS: 992 12:22:54 -474.243537 38.939976 BFGS: 993 12:22:54 -475.180579 38.294645 BFGS: 994 12:22:54 -476.131625 37.604546 BFGS: 995 12:22:55 -477.075512 36.862729 BFGS: 996 12:22:55 -478.033249 36.016425 BFGS: 997 12:22:55 -478.982409 35.181969 BFGS: 998 12:22:55 -479.945139 34.180668 BFGS: 999 12:22:55 -480.900716 33.195423 BFGS: 1000 12:22:55 -481.866803 32.025604 BFGS: 1001 12:22:55 -482.827650 30.839124 BFGS: 1002 12:22:55 -483.796100 29.494740 BFGS: 1003 12:22:55 -484.760266 28.081830 BFGS: 1004 12:22:55 -485.729119 26.531128 BFGS: 1005 12:22:55 -486.692997 24.896407 BFGS: 1006 12:22:56 -487.657718 23.085545 BFGS: 1007 12:22:56 -488.617291 21.232006 BFGS: 1008 12:22:56 -489.576553 19.189787 BFGS: 1009 12:22:56 -490.528782 17.058346 BFGS: 1010 12:22:56 -491.477031 15.026579 BFGS: 1011 12:22:56 -492.415029 13.009818 BFGS: 1012 12:22:56 -493.343723 10.781310 BFGS: 1013 12:22:56 -494.255653 8.209448 BFGS: 1014 12:22:57 -495.147286 10.964763 BFGS: 1015 12:22:57 -495.994246 16.940594 BFGS: 1016 12:22:57 -496.336633 19.778723 BFGS: 1017 12:22:57 -496.664170 21.293085 BFGS: 1018 12:22:57 -496.859491 21.086623 BFGS: 1019 12:22:57 -497.018137 20.072103 BFGS: 1020 12:22:57 -497.150543 18.526453 BFGS: 1021 12:22:57 -497.254534 16.428415 BFGS: 1022 12:22:57 -497.323055 13.721819 BFGS: 1023 12:22:57 -497.355371 12.627654 BFGS: 1024 12:22:58 -497.439395 9.375009 BFGS: 1025 12:22:58 -497.507420 9.748195 BFGS: 1026 12:22:58 -497.700700 9.905793 BFGS: 1027 12:22:58 -497.890131 9.855763 BFGS: 1028 12:22:58 -498.083747 9.659534 BFGS: 1029 12:22:58 -498.295526 9.229483 BFGS: 1030 12:22:58 -498.533569 8.535337 BFGS: 1031 12:22:58 -498.805655 7.518889 BFGS: 1032 12:22:58 -499.119202 6.823223 BFGS: 1033 12:22:58 -499.482444 5.490598 BFGS: 1034 12:22:58 -499.852340 2.128034 BFGS: 1035 12:22:59 -499.927859 2.389906 BFGS: 1036 12:22:59 -499.952609 3.070674 BFGS: 1037 12:22:59 -499.960174 2.837645 BFGS: 1038 12:22:59 -499.962396 2.570329 BFGS: 1039 12:22:59 -499.964108 2.385673 BFGS: 1040 12:22:59 -499.966380 2.265848 BFGS: 1041 12:22:59 -499.970461 2.180263 BFGS: 1042 12:22:59 -499.979393 2.154406 BFGS: 1043 12:22:59 -500.001240 2.238399 BFGS: 1044 12:22:59 -500.056616 2.554376 BFGS: 1045 12:22:59 -500.167878 3.366409 BFGS: 1046 12:23:00 -500.294230 4.302541 BFGS: 1047 12:23:00 -498.725446 12.606791 BFGS: 1048 12:23:00 -499.684974 9.323949 BFGS: 1049 12:23:00 -500.223949 7.929990 BFGS: 1050 12:23:00 -500.669595 7.081466 BFGS: 1051 12:23:00 -501.454010 2.539910 BFGS: 1052 12:23:00 -501.884436 2.945303 BFGS: 1053 12:23:00 -502.405802 3.428548 BFGS: 1054 12:23:00 -503.037231 4.007757 BFGS: 1055 12:23:00 -503.794259 4.691924 BFGS: 1056 12:23:00 -504.694593 5.485214 BFGS: 1057 12:23:00 -505.748715 6.308408 BFGS: 1058 12:23:00 -506.945523 6.993509 BFGS: 1059 12:23:01 -508.216022 7.079907 BFGS: 1060 12:23:01 -509.354460 4.967226 BFGS: 1061 12:23:01 -509.969473 1.904093 BFGS: 1062 12:23:01 -510.048900 1.573222 BFGS: 1063 12:23:01 -510.116042 1.981495 BFGS: 1064 12:23:01 -510.160476 1.095247 BFGS: 1065 12:23:01 -510.208334 1.895583 BFGS: 1066 12:23:01 -510.246992 1.460250 BFGS: 1067 12:23:01 -510.324692 1.065933 BFGS: 1068 12:23:01 -510.333434 1.347305 BFGS: 1069 12:23:01 -510.340429 1.632901 BFGS: 1070 12:23:01 -510.343114 1.646262 BFGS: 1071 12:23:01 -510.347639 1.663094 BFGS: 1072 12:23:02 -510.349827 1.652077 BFGS: 1073 12:23:02 -510.358349 1.580025 BFGS: 1074 12:23:02 -510.371054 1.487483 BFGS: 1075 12:23:02 -510.401922 1.770621 BFGS: 1076 12:23:02 -510.457141 2.173259 BFGS: 1077 12:23:02 -510.555464 2.407196 BFGS: 1078 12:23:02 -510.655534 2.024397 BFGS: 1079 12:23:02 -510.705373 1.109178 BFGS: 1080 12:23:02 -510.715935 0.380933 BFGS: 1081 12:23:02 -510.717598 0.090046 BFGS: 1082 12:23:02 -510.717806 0.031190 BFGS: 1083 12:23:02 -510.717831 0.007350 BFGS: 1084 12:23:02 -510.717832 0.002309 BFGS: 1085 12:23:03 -510.717832 0.000509 BFGS: 1086 12:23:03 -510.717832 0.000092 BFGS: 1087 12:23:03 -510.717832 0.000025 BFGS: 1088 12:23:03 -510.717832 0.000007 BFGS: 1089 12:23:03 -510.717832 0.000002 BFGS: 1090 12:23:03 -510.717832 0.000001 BFGS: 1091 12:23:03 -510.717832 0.000000 BFGS: 1092 12:23:03 -510.717832 0.000000 BFGS: 1093 12:23:03 -510.717832 0.000000 BFGS: 1094 12:23:03 -510.717832 0.000000 BFGS: 1095 12:23:03 -510.717832 0.000000 Minimization converged after 1095 steps. Maximum force component: 2.5607587294401452e-09 eV/Angstrom Maximum stress component: 1.8472875072971147e-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. 0.00604872] [0.66666667 0.33333333 0.33938205] [0.33333333 0.66666667 0.67271538] [0. 1. 0.31155125] [0.66666667 0.33333333 0.64488458] [0.33333333 0.66666667 0.97821792] [0. 1. 0.55081301] [0.66666667 0.33333333 0.88414634] [0.33333333 0.66666667 0.21747968] [0. 0. 0.81163655] [0.66666667 0.33333333 0.14496988] [0.33333333 0.66666667 0.47830322] [1. 1. 0.11717712] [0.66666667 0.33333333 0.45051046] [0.33333333 0.66666667 0.78384379] [0. 1. 0.42272853] [0.66666667 0.33333333 0.75606187] [0.33333333 0.66666667 0.0893952 ] [1. 1. 0.06161308] [0.66666667 0.33333333 0.39494641] [0.33333333 0.66666667 0.72827975] [0. 0. 0.70049785] [0.66666667 0.33333333 0.03383118] [0.33333333 0.66666667 0.36716452] [1. 1. 0.02091343] [0.66666667 0.33333333 0.35424677] [0.33333333 0.66666667 0.6875801 ] [0. 1. 0.32645397] [0.66666667 0.33333333 0.65978731] [0.33333333 0.66666667 0.99312064] [0. 1. 0.5659481 ] [0.66666667 0.33333333 0.89928143] [0.33333333 0.66666667 0.23261476] [0. 0. 0.82673594] [0.66666667 0.33333333 0.16006927] [0.33333333 0.66666667 0.4934026 ] [1. 1. 0.13204211] [0.66666667 0.33333333 0.46537544] [0.33333333 0.66666667 0.79870877] [0. 1. 0.43759271] [0.66666667 0.33333333 0.77092605] [0.33333333 0.66666667 0.10425938] [1. 1. 0.07647748] [0.66666667 0.33333333 0.40981081] [0.33333333 0.66666667 0.74314414] [0. 0. 0.71536203] [0.66666667 0.33333333 0.04869536] [0.33333333 0.66666667 0.38202869]] cellpar = Cell([[2.1033074458082486, 1.4098695012705185e-17, 5.112535789954537e-15], [-1.0516537229041243, 1.8215176800390014, -4.3290584782828375e-16], [3.8548972701888807e-14, -6.697836843196936e-14, 142.19631785869103]]) forces = [[ 6.52681667e-27 -1.13453892e-26 2.40864716e-11] [ 6.52681667e-27 -1.13453892e-26 2.40864716e-11] [ 6.52976638e-27 -1.13428347e-26 2.40864716e-11] [-7.67445300e-26 1.33342682e-25 -2.83088986e-10] [-7.67445300e-26 1.33342682e-25 -2.83088986e-10] [-7.67445300e-26 1.33342682e-25 -2.83088986e-10] [ 1.94446638e-25 -3.37848653e-25 7.17258616e-10] [ 1.94446638e-25 -3.37848653e-25 7.17258616e-10] [ 1.94446592e-25 -3.37848534e-25 7.17258616e-10] [ 1.03455677e-25 -1.79751363e-25 3.81610054e-10] [ 1.03453280e-25 -1.79748809e-25 3.81610054e-10] [ 1.03453280e-25 -1.79748809e-25 3.81610054e-10] [ 6.94217292e-25 -1.20619275e-24 2.56075873e-09] [ 6.94215079e-25 -1.20619020e-24 2.56075873e-09] [ 6.94215817e-25 -1.20619020e-24 2.56075873e-09] [-2.05070547e-25 3.56307567e-25 -7.56447571e-10] [-2.05070547e-25 3.56307567e-25 -7.56447571e-10] [-2.05073128e-25 3.56310122e-25 -7.56447571e-10] [ 1.97345777e-25 -3.42885889e-25 7.27963946e-10] [ 1.97345777e-25 -3.42888444e-25 7.27963946e-10] [ 1.97345777e-25 -3.42885889e-25 7.27963946e-10] [ 1.84266937e-25 -3.20166690e-25 6.79730665e-10] [ 1.84266937e-25 -3.20166690e-25 6.79730665e-10] [ 1.84266937e-25 -3.20166690e-25 6.79730665e-10] [-1.30680072e-25 2.27060168e-25 -4.82063792e-10] [-1.30680072e-25 2.27060168e-25 -4.82063792e-10] [-1.30680072e-25 2.27060168e-25 -4.82063792e-10] [ 1.26595672e-25 -2.19958422e-25 4.66970385e-10] [ 1.26594197e-25 -2.19958422e-25 4.66970385e-10] [ 1.26595303e-25 -2.19955868e-25 4.66970385e-10] [-1.94446479e-25 3.37848378e-25 -7.17258371e-10] [-1.94446479e-25 3.37848378e-25 -7.17258371e-10] [-1.94446479e-25 3.37848378e-25 -7.17258371e-10] [-2.10359585e-26 3.65497206e-26 -7.75957344e-11] [-2.10358894e-26 3.65496807e-26 -7.75957344e-11] [-2.10359124e-26 3.65496807e-26 -7.75957344e-11] [-5.52989406e-25 9.60802061e-25 -2.03978974e-09] [-5.52986456e-25 9.60802061e-25 -2.03978974e-09] [-5.52991803e-25 9.60804615e-25 -2.03978974e-09] [ 5.35091840e-26 -9.29715365e-26 1.97369449e-10] [ 5.35099214e-26 -9.29715365e-26 1.97369449e-10] [ 5.35084466e-26 -9.29689820e-26 1.97369449e-10] [-3.12561451e-25 5.43073634e-25 -1.15296624e-09] [-3.12555182e-25 5.43071080e-25 -1.15296624e-09] [-3.12553708e-25 5.43071080e-25 -1.15296624e-09] [-6.68354902e-26 1.16125847e-25 -2.46537325e-10] [-6.68354902e-26 1.16125847e-25 -2.46537325e-10] [-6.68384400e-26 1.16128401e-25 -2.46537325e-10]] stress = [ 1.35655432e-11 1.35655432e-11 1.84728751e-11 -1.70761996e-26 -4.52336402e-26 7.72408117e-29] energy per atom = -10.639954839334383 =============================================== 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