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 16:01:32 -139.358644 3.3033 BFGS: 1 16:01:32 -139.806435 3.2886 BFGS: 2 16:01:32 -140.279617 3.2735 BFGS: 3 16:01:32 -140.751365 3.2588 BFGS: 4 16:01:32 -141.221551 3.2442 BFGS: 5 16:01:32 -141.690043 3.2296 BFGS: 6 16:01:32 -142.156708 3.2149 BFGS: 7 16:01:32 -142.621418 3.1998 BFGS: 8 16:01:32 -143.084047 3.1844 BFGS: 9 16:01:33 -143.544474 3.1686 BFGS: 10 16:01:33 -144.002583 3.1523 BFGS: 11 16:01:33 -144.458260 3.1354 BFGS: 12 16:01:33 -144.911391 3.1180 BFGS: 13 16:01:33 -145.361866 3.0999 BFGS: 14 16:01:33 -145.809574 3.0812 BFGS: 15 16:01:33 -146.256005 3.0618 BFGS: 16 16:01:33 -146.701430 3.0416 BFGS: 17 16:01:33 -147.143758 3.0208 BFGS: 18 16:01:33 -147.583162 3.0057 BFGS: 19 16:01:34 -148.019012 2.9833 BFGS: 20 16:01:34 -148.451495 2.9631 BFGS: 21 16:01:34 -148.880448 2.9416 BFGS: 22 16:01:34 -149.305645 2.9172 BFGS: 23 16:01:34 -149.727005 2.8919 BFGS: 24 16:01:34 -150.144417 2.8657 BFGS: 25 16:01:34 -150.557762 2.8385 BFGS: 26 16:01:34 -150.966917 2.8104 BFGS: 27 16:01:34 -151.371751 2.7814 BFGS: 28 16:01:34 -151.772129 2.7514 BFGS: 29 16:01:35 -152.167915 2.7205 BFGS: 30 16:01:35 -152.558967 2.6887 BFGS: 31 16:01:35 -152.945141 2.6558 BFGS: 32 16:01:35 -153.326289 2.6220 BFGS: 33 16:01:35 -153.702263 2.5872 BFGS: 34 16:01:35 -154.072909 2.5513 BFGS: 35 16:01:35 -154.438071 2.5144 BFGS: 36 16:01:35 -154.797592 2.4764 BFGS: 37 16:01:35 -155.151308 2.4373 BFGS: 38 16:01:35 -155.499068 2.3978 BFGS: 39 16:01:35 -155.840776 2.3571 BFGS: 40 16:01:35 -156.176182 2.3146 BFGS: 41 16:01:35 -156.505109 2.2710 BFGS: 42 16:01:35 -156.827381 2.2262 BFGS: 43 16:01:36 -157.142818 2.1802 BFGS: 44 16:01:36 -157.451238 2.1329 BFGS: 45 16:01:36 -157.752454 2.0844 BFGS: 46 16:01:36 -158.046277 2.0346 BFGS: 47 16:01:36 -158.332517 1.9835 BFGS: 48 16:01:36 -158.610977 1.9311 BFGS: 49 16:01:36 -158.881459 1.8773 BFGS: 50 16:01:36 -159.143762 1.8222 BFGS: 51 16:01:36 -159.397957 1.7690 BFGS: 52 16:01:36 -159.644069 1.7133 BFGS: 53 16:01:37 -159.881309 1.6540 BFGS: 54 16:01:37 -160.109541 1.5932 BFGS: 55 16:01:37 -160.328550 1.5310 BFGS: 56 16:01:37 -160.538117 1.4673 BFGS: 57 16:01:37 -160.738024 1.4021 BFGS: 58 16:01:37 -160.928048 1.3354 BFGS: 59 16:01:37 -161.107964 1.2671 BFGS: 60 16:01:37 -161.277547 1.1973 BFGS: 61 16:01:37 -161.436571 1.1259 BFGS: 62 16:01:37 -161.584807 1.0529 BFGS: 63 16:01:37 -161.722030 0.9783 BFGS: 64 16:01:37 -161.848013 0.9022 BFGS: 65 16:01:37 -161.962569 0.8246 BFGS: 66 16:01:38 -162.065498 0.7453 BFGS: 67 16:01:38 -162.156532 0.6644 BFGS: 68 16:01:38 -162.235459 0.5820 BFGS: 69 16:01:38 -162.302089 0.4981 BFGS: 70 16:01:38 -162.356249 0.4129 BFGS: 71 16:01:38 -162.397796 0.3264 BFGS: 72 16:01:38 -162.426644 0.2390 BFGS: 73 16:01:38 -162.442822 0.1512 BFGS: 74 16:01:38 -162.446901 0.0804 BFGS: 75 16:01:39 -162.447077 0.0810 BFGS: 76 16:01:39 -162.455201 0.1124 BFGS: 77 16:01:39 -162.465242 0.1430 BFGS: 78 16:01:39 -162.477317 0.1734 BFGS: 79 16:01:39 -162.491501 0.2039 BFGS: 80 16:01:39 -162.507857 0.2345 BFGS: 81 16:01:39 -162.526431 0.2653 BFGS: 82 16:01:39 -162.547258 0.2962 BFGS: 83 16:01:39 -162.570364 0.3272 BFGS: 84 16:01:40 -162.595767 0.3585 BFGS: 85 16:01:40 -162.623478 0.3899 BFGS: 86 16:01:40 -162.653516 0.4217 BFGS: 87 16:01:40 -162.685868 0.4536 BFGS: 88 16:01:40 -162.720558 0.4857 BFGS: 89 16:01:40 -162.757584 0.5178 BFGS: 90 16:01:40 -162.796952 0.5501 BFGS: 91 16:01:40 -162.838650 0.5826 BFGS: 92 16:01:40 -162.882678 0.6154 BFGS: 93 16:01:41 -162.929039 0.6485 BFGS: 94 16:01:41 -162.977737 0.6829 BFGS: 95 16:01:41 -163.028719 0.7168 BFGS: 96 16:01:41 -163.082047 0.7499 BFGS: 97 16:01:41 -163.137807 0.7837 BFGS: 98 16:01:41 -163.195913 0.8177 BFGS: 99 16:01:41 -163.256380 0.8524 BFGS: 100 16:01:41 -163.319177 0.8868 BFGS: 101 16:01:41 -163.384416 0.9216 BFGS: 102 16:01:42 -163.452067 0.9567 BFGS: 103 16:01:42 -163.522111 0.9921 BFGS: 104 16:01:42 -163.594505 1.0276 BFGS: 105 16:01:42 -163.669315 1.0635 BFGS: 106 16:01:42 -163.746555 1.0996 BFGS: 107 16:01:42 -163.826270 1.1361 BFGS: 108 16:01:42 -163.908422 1.1728 BFGS: 109 16:01:42 -163.993088 1.2099 BFGS: 110 16:01:42 -164.080230 1.2473 BFGS: 111 16:01:43 -164.169902 1.2850 BFGS: 112 16:01:43 -164.262196 1.3243 BFGS: 113 16:01:43 -164.356911 1.3627 BFGS: 114 16:01:43 -164.454439 1.4015 BFGS: 115 16:01:43 -164.554623 1.4407 BFGS: 116 16:01:43 -164.657589 1.4815 BFGS: 117 16:01:43 -164.763175 1.5227 BFGS: 118 16:01:43 -164.871614 1.5632 BFGS: 119 16:01:43 -164.983108 1.6041 BFGS: 120 16:01:43 -165.097535 1.6455 BFGS: 121 16:01:44 -165.214981 1.6873 BFGS: 122 16:01:44 -165.335538 1.7296 BFGS: 123 16:01:44 -165.459317 1.7725 BFGS: 124 16:01:44 -165.586447 1.8160 BFGS: 125 16:01:44 -165.717082 1.8601 BFGS: 126 16:01:44 -165.851407 1.9048 BFGS: 127 16:01:44 -165.989651 1.9504 BFGS: 128 16:01:44 -166.132094 1.9967 BFGS: 129 16:01:44 -166.279088 2.0440 BFGS: 130 16:01:44 -166.431083 2.0923 BFGS: 131 16:01:44 -166.588658 2.1417 BFGS: 132 16:01:44 -166.752583 2.1925 BFGS: 133 16:01:44 -166.923894 2.2448 BFGS: 134 16:01:45 -167.104027 2.2991 BFGS: 135 16:01:45 -167.295031 2.3558 BFGS: 136 16:01:45 -167.499937 2.4168 BFGS: 137 16:01:45 -167.723385 2.4822 BFGS: 138 16:01:45 -167.972381 2.5518 BFGS: 139 16:01:45 -168.258559 2.6287 BFGS: 140 16:01:45 -168.602589 2.7155 BFGS: 141 16:01:45 -169.039880 2.8227 BFGS: 142 16:01:45 -169.638174 2.9483 BFGS: 143 16:01:45 -170.492951 3.1004 BFGS: 144 16:01:45 -171.605009 3.2592 BFGS: 145 16:01:45 -172.848508 3.7285 BFGS: 146 16:01:45 -174.208771 4.2944 BFGS: 147 16:01:46 -175.660053 4.7697 BFGS: 148 16:01:46 -176.988298 5.0893 BFGS: 149 16:01:46 -177.773907 5.2113 BFGS: 150 16:01:46 -178.583118 5.2955 BFGS: 151 16:01:46 -179.407174 5.3353 BFGS: 152 16:01:46 -180.239502 5.3246 BFGS: 153 16:01:46 -181.074879 5.2577 BFGS: 154 16:01:46 -181.909373 5.1296 BFGS: 155 16:01:46 -182.739808 4.9368 BFGS: 156 16:01:46 -183.565887 4.6782 BFGS: 157 16:01:46 -184.388443 4.3655 BFGS: 158 16:01:46 -185.209950 4.2790 BFGS: 159 16:01:46 -186.033824 4.2522 BFGS: 160 16:01:46 -186.863961 4.1877 BFGS: 161 16:01:47 -187.641711 4.0879 BFGS: 162 16:01:47 -188.282475 3.9805 BFGS: 163 16:01:47 -188.828265 3.8541 BFGS: 164 16:01:47 -189.306541 3.7246 BFGS: 165 16:01:47 -189.736804 3.5959 BFGS: 166 16:01:47 -190.132524 3.4709 BFGS: 167 16:01:47 -190.503125 3.3515 BFGS: 168 16:01:47 -190.855424 3.2385 BFGS: 169 16:01:47 -191.194215 3.1782 BFGS: 170 16:01:47 -191.523158 3.1511 BFGS: 171 16:01:48 -191.845129 3.1285 BFGS: 172 16:01:48 -192.162367 3.1107 BFGS: 173 16:01:48 -192.476491 3.0949 BFGS: 174 16:01:48 -192.788972 3.0812 BFGS: 175 16:01:48 -193.100860 3.0691 BFGS: 176 16:01:48 -193.412856 3.0574 BFGS: 177 16:01:48 -193.724394 3.0432 BFGS: 178 16:01:48 -194.036235 3.0289 BFGS: 179 16:01:48 -194.350472 3.0152 BFGS: 180 16:01:48 -194.669731 3.0052 BFGS: 181 16:01:49 -194.997544 2.9961 BFGS: 182 16:01:49 -195.337336 2.9909 BFGS: 183 16:01:49 -195.693854 2.9927 BFGS: 184 16:01:49 -196.073039 2.9989 BFGS: 185 16:01:49 -196.481427 3.0123 BFGS: 186 16:01:49 -196.927351 3.0345 BFGS: 187 16:01:49 -197.421270 3.0685 BFGS: 188 16:01:49 -197.975620 3.1116 BFGS: 189 16:01:49 -198.605305 3.1684 BFGS: 190 16:01:49 -199.328083 3.2351 BFGS: 191 16:01:49 -200.164052 3.3130 BFGS: 192 16:01:49 -201.135167 3.4545 BFGS: 193 16:01:49 -202.263388 3.7040 BFGS: 194 16:01:49 -203.568291 3.9524 BFGS: 195 16:01:49 -205.062664 4.1700 BFGS: 196 16:01:49 -206.751961 4.3133 BFGS: 197 16:01:49 -208.575613 4.3383 BFGS: 198 16:01:50 -210.530646 4.2190 BFGS: 199 16:01:50 -212.707003 3.9655 BFGS: 200 16:01:50 -214.877622 3.9284 BFGS: 201 16:01:50 -217.074369 4.1134 BFGS: 202 16:01:50 -219.435665 4.3046 BFGS: 203 16:01:50 -221.992669 4.5031 BFGS: 204 16:01:50 -224.373955 4.6834 BFGS: 205 16:01:50 -226.632832 4.8527 BFGS: 206 16:01:50 -228.824286 5.0172 BFGS: 207 16:01:51 -230.998064 5.1784 BFGS: 208 16:01:51 -233.260175 5.3444 BFGS: 209 16:01:51 -235.542221 5.5195 BFGS: 210 16:01:51 -237.479169 5.6469 BFGS: 211 16:01:51 -239.360830 5.7662 BFGS: 212 16:01:51 -241.190029 5.8771 BFGS: 213 16:01:51 -242.986835 5.9814 BFGS: 214 16:01:51 -244.744918 6.0772 BFGS: 215 16:01:51 -246.459754 6.1630 BFGS: 216 16:01:51 -248.392070 6.2623 BFGS: 217 16:01:51 -250.415757 6.3537 BFGS: 218 16:01:51 -252.496882 6.4324 BFGS: 219 16:01:51 -254.574679 6.4926 BFGS: 220 16:01:51 -256.582792 6.5316 BFGS: 221 16:01:51 -258.288407 6.5481 BFGS: 222 16:01:51 -259.779020 6.5479 BFGS: 223 16:01:51 -261.123273 6.5356 BFGS: 224 16:01:52 -262.372844 6.5142 BFGS: 225 16:01:52 -263.565375 6.4853 BFGS: 226 16:01:52 -264.729905 6.4496 BFGS: 227 16:01:52 -265.844290 6.4084 BFGS: 228 16:01:52 -266.903598 6.3629 BFGS: 229 16:01:52 -267.921431 6.3141 BFGS: 230 16:01:52 -268.911557 6.2625 BFGS: 231 16:01:52 -269.863985 6.2082 BFGS: 232 16:01:52 -270.804942 6.1529 BFGS: 233 16:01:52 -271.720108 6.0957 BFGS: 234 16:01:52 -272.663143 6.0402 BFGS: 235 16:01:52 -273.604383 5.9852 BFGS: 236 16:01:52 -274.546510 5.9320 BFGS: 237 16:01:52 -275.503112 5.8796 BFGS: 238 16:01:53 -276.494336 5.8268 BFGS: 239 16:01:53 -277.529553 5.7762 BFGS: 240 16:01:53 -278.560923 5.7271 BFGS: 241 16:01:53 -279.602865 5.6860 BFGS: 242 16:01:53 -280.660939 5.6447 BFGS: 243 16:01:53 -281.735598 5.5998 BFGS: 244 16:01:53 -282.824112 5.5622 BFGS: 245 16:01:53 -283.920147 5.5191 BFGS: 246 16:01:53 -285.025784 5.7488 BFGS: 247 16:01:53 -286.136421 6.0868 BFGS: 248 16:01:53 -287.224047 6.4032 BFGS: 249 16:01:53 -288.273744 6.6928 BFGS: 250 16:01:54 -289.285409 6.9551 BFGS: 251 16:01:54 -290.261009 7.1922 BFGS: 252 16:01:54 -291.198757 7.4049 BFGS: 253 16:01:54 -292.100650 7.5945 BFGS: 254 16:01:54 -292.968448 7.7635 BFGS: 255 16:01:54 -293.805117 8.0964 BFGS: 256 16:01:54 -294.613366 8.4748 BFGS: 257 16:01:54 -295.396053 8.8342 BFGS: 258 16:01:54 -296.156057 9.1758 BFGS: 259 16:01:55 -296.896799 9.4947 BFGS: 260 16:01:55 -297.618728 9.8050 BFGS: 261 16:01:55 -298.326083 10.0917 BFGS: 262 16:01:55 -299.018699 10.3725 BFGS: 263 16:01:55 -299.700792 10.6292 BFGS: 264 16:01:55 -300.371241 10.8861 BFGS: 265 16:01:55 -301.034453 11.1175 BFGS: 266 16:01:55 -301.688081 11.3553 BFGS: 267 16:01:56 -302.338381 11.5737 BFGS: 268 16:01:56 -302.982528 11.7896 BFGS: 269 16:01:56 -303.622877 11.9928 BFGS: 270 16:01:56 -304.257922 12.1938 BFGS: 271 16:01:56 -304.890276 12.3833 BFGS: 272 16:01:56 -305.520030 12.5715 BFGS: 273 16:01:56 -306.147568 12.7492 BFGS: 274 16:01:56 -306.772540 12.9282 BFGS: 275 16:01:56 -307.396913 13.0932 BFGS: 276 16:01:57 -308.018596 13.2678 BFGS: 277 16:01:57 -308.641392 13.4168 BFGS: 278 16:01:57 -309.259989 13.5960 BFGS: 279 16:01:57 -309.882768 13.7194 BFGS: 280 16:01:57 -310.498304 13.9144 BFGS: 281 16:01:57 -311.121450 14.0125 BFGS: 282 16:01:57 -311.735708 14.2036 BFGS: 283 16:01:57 -312.356540 14.3134 BFGS: 284 16:01:57 -312.972447 14.4761 BFGS: 285 16:01:57 -313.591583 14.6002 BFGS: 286 16:01:57 -314.208861 14.7448 BFGS: 287 16:01:57 -314.827560 14.8728 BFGS: 288 16:01:57 -315.445742 15.0082 BFGS: 289 16:01:58 -316.064793 15.1352 BFGS: 290 16:01:58 -316.683883 15.2647 BFGS: 291 16:01:58 -317.303650 15.3894 BFGS: 292 16:01:58 -317.923725 15.5145 BFGS: 293 16:01:58 -318.544531 15.6361 BFGS: 294 16:01:58 -319.165801 15.7572 BFGS: 295 16:01:58 -319.787944 15.8761 BFGS: 296 16:01:58 -320.410387 15.9927 BFGS: 297 16:01:58 -321.033767 16.1086 BFGS: 298 16:01:58 -321.657599 16.2225 BFGS: 299 16:01:58 -322.282113 16.3343 BFGS: 300 16:01:58 -322.907472 16.4457 BFGS: 301 16:01:59 -323.533177 16.5540 BFGS: 302 16:01:59 -324.160272 16.6607 BFGS: 303 16:01:59 -324.787563 16.7658 BFGS: 304 16:01:59 -325.416241 16.8687 BFGS: 305 16:01:59 -326.044790 16.9740 BFGS: 306 16:01:59 -326.674693 17.0675 BFGS: 307 16:01:59 -327.304853 17.1718 BFGS: 308 16:01:59 -327.936147 17.2592 BFGS: 309 16:01:59 -328.567572 17.3608 BFGS: 310 16:01:59 -329.200241 17.4425 BFGS: 311 16:01:59 -329.832831 17.5410 BFGS: 312 16:02:00 -330.466775 17.6162 BFGS: 313 16:02:00 -331.100345 17.7121 BFGS: 314 16:02:00 -331.735453 17.7803 BFGS: 315 16:02:00 -332.369996 17.8735 BFGS: 316 16:02:00 -333.006205 17.9335 BFGS: 317 16:02:00 -333.641337 18.0251 BFGS: 318 16:02:00 -334.278367 18.0762 BFGS: 319 16:02:00 -334.914425 18.1626 BFGS: 320 16:02:00 -335.551803 18.2064 BFGS: 321 16:02:01 -336.188474 18.2872 BFGS: 322 16:02:01 -336.826064 18.3242 BFGS: 323 16:02:01 -337.463141 18.3971 BFGS: 324 16:02:01 -338.100605 18.4284 BFGS: 325 16:02:01 -338.737812 18.4918 BFGS: 326 16:02:01 -339.374763 18.5182 BFGS: 327 16:02:01 -340.011832 18.5713 BFGS: 328 16:02:01 -340.648054 18.5914 BFGS: 329 16:02:01 -341.284707 18.6346 BFGS: 330 16:02:01 -341.919721 18.6473 BFGS: 331 16:02:01 -342.555889 18.6806 BFGS: 332 16:02:01 -343.187955 18.6842 BFGS: 333 16:02:01 -343.823230 18.7127 BFGS: 334 16:02:01 -344.453238 18.7070 BFGS: 335 16:02:01 -345.088017 18.7233 BFGS: 336 16:02:02 -345.715988 18.7099 BFGS: 337 16:02:02 -346.348333 18.7123 BFGS: 338 16:02:02 -346.974045 18.6914 BFGS: 339 16:02:02 -347.603396 18.6794 BFGS: 340 16:02:02 -348.226042 18.6520 BFGS: 341 16:02:02 -348.851799 18.6263 BFGS: 342 16:02:02 -349.471362 18.5903 BFGS: 343 16:02:02 -350.093037 18.5507 BFGS: 344 16:02:03 -350.709985 18.5078 BFGS: 345 16:02:03 -351.326068 18.4544 BFGS: 346 16:02:03 -351.938832 18.4027 BFGS: 347 16:02:03 -352.550182 18.3340 BFGS: 348 16:02:03 -353.157823 18.2739 BFGS: 349 16:02:03 -353.764634 18.1882 BFGS: 350 16:02:03 -354.366203 18.1219 BFGS: 351 16:02:04 -354.968132 18.0169 BFGS: 352 16:02:04 -355.562783 17.9567 BFGS: 353 16:02:04 -356.159707 17.8213 BFGS: 354 16:02:04 -356.746763 17.7586 BFGS: 355 16:02:04 -357.337908 17.6057 BFGS: 356 16:02:04 -357.917901 17.5324 BFGS: 357 16:02:04 -358.501317 17.3753 BFGS: 358 16:02:04 -359.075463 17.2721 BFGS: 359 16:02:05 -359.648791 17.1226 BFGS: 360 16:02:05 -360.218000 17.0076 BFGS: 361 16:02:05 -360.783409 16.8508 BFGS: 362 16:02:05 -361.346864 16.7218 BFGS: 363 16:02:05 -361.904271 16.5572 BFGS: 364 16:02:05 -362.461890 16.4184 BFGS: 365 16:02:05 -363.011227 16.2449 BFGS: 366 16:02:05 -363.563127 16.0990 BFGS: 367 16:02:05 -364.104513 15.9195 BFGS: 368 16:02:05 -364.650907 15.7660 BFGS: 369 16:02:05 -365.184965 15.5767 BFGS: 370 16:02:06 -365.725153 15.4169 BFGS: 371 16:02:06 -366.253010 15.2234 BFGS: 372 16:02:06 -366.786444 15.0549 BFGS: 373 16:02:06 -367.309187 14.8605 BFGS: 374 16:02:06 -367.836029 14.6834 BFGS: 375 16:02:06 -368.354376 14.4891 BFGS: 376 16:02:06 -368.874737 14.3031 BFGS: 377 16:02:06 -369.388728 14.1138 BFGS: 378 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1050 16:03:17 -701.421852 4.3563 BFGS: 1051 16:03:18 -701.639423 4.5145 BFGS: 1052 16:03:18 -701.853080 4.6472 BFGS: 1053 16:03:18 -702.064878 4.7763 BFGS: 1054 16:03:18 -702.274956 4.9012 BFGS: 1055 16:03:18 -702.482947 5.0217 BFGS: 1056 16:03:18 -702.688460 5.1377 BFGS: 1057 16:03:18 -702.891263 5.2488 BFGS: 1058 16:03:18 -703.091113 5.3549 BFGS: 1059 16:03:19 -703.287779 5.4559 BFGS: 1060 16:03:19 -703.481029 5.5515 BFGS: 1061 16:03:19 -703.670638 5.6417 BFGS: 1062 16:03:19 -703.856377 5.7261 BFGS: 1063 16:03:19 -704.038020 5.8046 BFGS: 1064 16:03:19 -704.215341 5.8771 BFGS: 1065 16:03:19 -704.388114 5.9432 BFGS: 1066 16:03:19 -704.556113 6.0029 BFGS: 1067 16:03:19 -704.719113 6.0557 BFGS: 1068 16:03:19 -704.876888 6.1016 BFGS: 1069 16:03:19 -705.029231 6.1401 BFGS: 1070 16:03:19 -705.175941 6.1711 BFGS: 1071 16:03:20 -705.316533 6.1932 BFGS: 1072 16:03:20 -705.451119 6.2078 BFGS: 1073 16:03:20 -705.579514 6.2182 BFGS: 1074 16:03:20 -705.701051 6.2143 BFGS: 1075 16:03:20 -705.815948 6.2021 BFGS: 1076 16:03:20 -705.923905 6.1796 BFGS: 1077 16:03:20 -706.024689 6.1350 BFGS: 1078 16:03:20 -706.118014 6.0893 BFGS: 1079 16:03:20 -706.203781 6.0378 BFGS: 1080 16:03:20 -706.281696 5.9632 BFGS: 1081 16:03:20 -706.351355 5.8903 BFGS: 1082 16:03:21 -706.412577 5.7922 BFGS: 1083 16:03:21 -706.465403 5.6773 BFGS: 1084 16:03:21 -706.509510 5.5417 BFGS: 1085 16:03:21 -706.544601 5.3815 BFGS: 1086 16:03:21 -706.570519 5.1896 BFGS: 1087 16:03:21 -706.587433 4.9517 BFGS: 1088 16:03:21 -706.596541 4.6553 BFGS: 1089 16:03:21 -706.602652 4.4629 BFGS: 1090 16:03:21 -706.635825 3.3648 BFGS: 1091 16:03:22 -706.676906 1.9507 BFGS: 1092 16:03:22 -706.715256 0.6793 BFGS: 1093 16:03:22 -706.731542 0.2006 BFGS: 1094 16:03:22 -706.737107 0.1107 BFGS: 1095 16:03:22 -706.737305 0.0397 BFGS: 1096 16:03:22 -706.737344 0.0172 BFGS: 1097 16:03:22 -706.737351 0.0149 BFGS: 1098 16:03:22 -706.737354 0.0035 BFGS: 1099 16:03:22 -706.737355 0.0017 BFGS: 1100 16:03:22 -706.737355 0.0013 BFGS: 1101 16:03:22 -706.737355 0.0006 BFGS: 1102 16:03:22 -706.737355 0.0001 BFGS: 1103 16:03:23 -706.737355 0.0000 BFGS: 1104 16:03:23 -706.737355 0.0000 BFGS: 1105 16:03:23 -706.737355 0.0000 BFGS: 1106 16:03:23 -706.737355 0.0000 BFGS: 1107 16:03:23 -706.737355 0.0000 BFGS: 1108 16:03:23 -706.737355 0.0000 BFGS: 1109 16:03:23 -706.737355 0.0000 BFGS: 1110 16:03:23 -706.737355 0.0000 BFGS: 1111 16:03:23 -706.737355 0.0000 BFGS: 1112 16:03:23 -706.737355 0.0000 BFGS: 1113 16:03:23 -706.737355 0.0000 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 16:03:25 -139.304681 3.2534 BFGS: 1 16:03:25 -139.749834 3.2381 BFGS: 2 16:03:25 -140.227072 3.2222 BFGS: 3 16:03:26 -140.702609 3.2065 BFGS: 4 16:03:26 -141.176416 3.1909 BFGS: 5 16:03:26 -141.648427 3.1752 BFGS: 6 16:03:26 -142.118556 3.1594 BFGS: 7 16:03:26 -142.586699 3.1433 BFGS: 8 16:03:26 -143.052748 3.1269 BFGS: 9 16:03:26 -143.516589 3.1100 BFGS: 10 16:03:26 -143.978108 3.0927 BFGS: 11 16:03:26 -144.437189 3.0748 BFGS: 12 16:03:26 -144.893717 3.0563 BFGS: 13 16:03:26 -145.347576 3.0372 BFGS: 14 16:03:27 -145.799066 3.0252 BFGS: 15 16:03:27 -146.250860 3.0054 BFGS: 16 16:03:27 -146.700046 2.9872 BFGS: 17 16:03:27 -147.145901 2.9701 BFGS: 18 16:03:27 -147.588668 2.9506 BFGS: 19 16:03:27 -148.027958 2.9271 BFGS: 20 16:03:27 -148.463830 2.9043 BFGS: 21 16:03:27 -148.896120 2.8808 BFGS: 22 16:03:27 -149.324632 2.8551 BFGS: 23 16:03:27 -149.749266 2.8285 BFGS: 24 16:03:27 -150.169900 2.8008 BFGS: 25 16:03:27 -150.586406 2.7723 BFGS: 26 16:03:27 -150.998648 2.7427 BFGS: 27 16:03:27 -151.406490 2.7122 BFGS: 28 16:03:27 -151.809789 2.6807 BFGS: 29 16:03:27 -152.208398 2.6483 BFGS: 30 16:03:27 -152.602170 2.6147 BFGS: 31 16:03:27 -152.990951 2.5802 BFGS: 32 16:03:27 -153.374586 2.5448 BFGS: 33 16:03:27 -153.752915 2.5087 BFGS: 34 16:03:28 -154.125776 2.4716 BFGS: 35 16:03:28 -154.493002 2.4333 BFGS: 36 16:03:28 -154.854424 2.3938 BFGS: 37 16:03:28 -155.209867 2.3532 BFGS: 38 16:03:28 -155.559179 2.3117 BFGS: 39 16:03:28 -155.902165 2.2687 BFGS: 40 16:03:28 -156.238630 2.2244 BFGS: 41 16:03:28 -156.568386 2.1789 BFGS: 42 16:03:28 -156.891240 2.1321 BFGS: 43 16:03:28 -157.206995 2.0840 BFGS: 44 16:03:28 -157.515449 2.0345 BFGS: 45 16:03:28 -157.816376 1.9836 BFGS: 46 16:03:28 -158.109493 1.9314 BFGS: 47 16:03:28 -158.394587 1.8777 BFGS: 48 16:03:28 -158.671444 1.8226 BFGS: 49 16:03:28 -158.939843 1.7660 BFGS: 50 16:03:28 -159.199658 1.7096 BFGS: 51 16:03:28 -159.450664 1.6498 BFGS: 52 16:03:28 -159.692583 1.5887 BFGS: 53 16:03:28 -159.925121 1.5259 BFGS: 54 16:03:28 -160.148035 1.4615 BFGS: 55 16:03:28 -160.361080 1.3954 BFGS: 56 16:03:28 -160.564003 1.3277 BFGS: 57 16:03:28 -160.756550 1.2582 BFGS: 58 16:03:28 -160.938459 1.1870 BFGS: 59 16:03:29 -161.109466 1.1140 BFGS: 60 16:03:29 -161.269301 1.0392 BFGS: 61 16:03:29 -161.417690 0.9626 BFGS: 62 16:03:29 -161.554354 0.8841 BFGS: 63 16:03:29 -161.679030 0.8044 BFGS: 64 16:03:29 -161.791476 0.7221 BFGS: 65 16:03:29 -161.891340 0.6377 BFGS: 66 16:03:29 -161.978326 0.5514 BFGS: 67 16:03:29 -162.052146 0.4631 BFGS: 68 16:03:29 -162.112502 0.3727 BFGS: 69 16:03:29 -162.159096 0.2803 BFGS: 70 16:03:29 -162.191634 0.1859 BFGS: 71 16:03:29 -162.209849 0.0895 BFGS: 72 16:03:29 -162.213989 0.0354 BFGS: 73 16:03:29 -162.214017 0.0343 BFGS: 74 16:03:29 -162.214509 0.0342 BFGS: 75 16:03:29 -162.215818 0.0693 BFGS: 76 16:03:29 -162.217525 0.1042 BFGS: 77 16:03:29 -162.219166 0.1394 BFGS: 78 16:03:29 -162.220646 0.1747 BFGS: 79 16:03:29 -162.221912 0.2099 BFGS: 80 16:03:29 -162.223139 0.2445 BFGS: 81 16:03:29 -162.224363 0.2789 BFGS: 82 16:03:29 -162.225635 0.3131 BFGS: 83 16:03:30 -162.227011 0.3471 BFGS: 84 16:03:30 -162.228527 0.3810 BFGS: 85 16:03:30 -162.230192 0.4146 BFGS: 86 16:03:30 -162.231995 0.4482 BFGS: 87 16:03:30 -162.233916 0.4816 BFGS: 88 16:03:30 -162.235942 0.5149 BFGS: 89 16:03:30 -162.238061 0.5482 BFGS: 90 16:03:30 -162.240267 0.5813 BFGS: 91 16:03:30 -162.242557 0.6143 BFGS: 92 16:03:30 -162.244927 0.6473 BFGS: 93 16:03:30 -162.247376 0.6801 BFGS: 94 16:03:30 -162.249905 0.7130 BFGS: 95 16:03:30 -162.252517 0.7458 BFGS: 96 16:03:30 -162.255224 0.7787 BFGS: 97 16:03:30 -162.258093 0.8115 BFGS: 98 16:03:30 -162.261590 0.8438 BFGS: 99 16:03:30 -162.267920 0.8724 BFGS: 100 16:03:30 -162.281093 0.9018 BFGS: 101 16:03:30 -162.299737 0.9093 BFGS: 102 16:03:30 -162.318313 0.9217 BFGS: 103 16:03:31 -162.336296 0.9300 BFGS: 104 16:03:31 -162.126928 1.4370 BFGS: 105 16:03:31 -162.311329 1.1694 BFGS: 106 16:03:31 -162.363965 1.1484 BFGS: 107 16:03:31 -162.399017 1.1470 BFGS: 108 16:03:31 -162.428857 1.1532 BFGS: 109 16:03:31 -162.456668 1.1632 BFGS: 110 16:03:31 -162.483627 1.1754 BFGS: 111 16:03:31 -162.510285 1.1908 BFGS: 112 16:03:31 -162.537031 1.2037 BFGS: 113 16:03:31 -162.563857 1.2166 BFGS: 114 16:03:31 -162.590525 1.2281 BFGS: 115 16:03:31 -162.616630 1.2361 BFGS: 116 16:03:31 -162.641534 1.2405 BFGS: 117 16:03:31 -162.663719 1.2395 BFGS: 118 16:03:31 -162.681493 1.2338 BFGS: 119 16:03:31 -162.708293 1.2596 BFGS: 120 16:03:31 -162.734514 1.2823 BFGS: 121 16:03:31 -162.760762 1.3045 BFGS: 122 16:03:31 -162.787111 1.3265 BFGS: 123 16:03:31 -162.813556 1.3484 BFGS: 124 16:03:31 -162.840085 1.3703 BFGS: 125 16:03:31 -162.866684 1.3922 BFGS: 126 16:03:32 -162.893341 1.4140 BFGS: 127 16:03:32 -162.920045 1.4358 BFGS: 128 16:03:32 -162.946786 1.4576 BFGS: 129 16:03:32 -162.973554 1.4794 BFGS: 130 16:03:32 -163.000408 1.5004 BFGS: 131 16:03:32 -163.027815 1.5226 BFGS: 132 16:03:32 -163.054924 1.5442 BFGS: 133 16:03:32 -163.082339 1.5651 BFGS: 134 16:03:32 -163.109699 1.5859 BFGS: 135 16:03:32 -163.137546 1.6077 BFGS: 136 16:03:32 -163.165273 1.6292 BFGS: 137 16:03:32 -163.193003 1.6506 BFGS: 138 16:03:32 -163.220733 1.6720 BFGS: 139 16:03:32 -163.248465 1.6933 BFGS: 140 16:03:32 -163.276230 1.7139 BFGS: 141 16:03:32 -163.303393 1.7334 BFGS: 142 16:03:32 -163.331663 1.7555 BFGS: 143 16:03:32 -163.359347 1.7761 BFGS: 144 16:03:32 -163.387298 1.7973 BFGS: 145 16:03:32 -163.415170 1.8181 BFGS: 146 16:03:32 -163.443114 1.8391 BFGS: 147 16:03:32 -163.471067 1.8600 BFGS: 148 16:03:32 -163.499058 1.8808 BFGS: 149 16:03:32 -163.527076 1.9016 BFGS: 150 16:03:33 -163.555127 1.9224 BFGS: 151 16:03:33 -163.583213 1.9430 BFGS: 152 16:03:33 -163.611290 1.9634 BFGS: 153 16:03:33 -163.639288 1.9838 BFGS: 154 16:03:33 -163.667684 2.0044 BFGS: 155 16:03:33 -163.695745 2.0246 BFGS: 156 16:03:33 -163.724199 2.0453 BFGS: 157 16:03:33 -163.752579 2.0658 BFGS: 158 16:03:33 -163.781016 2.0863 BFGS: 159 16:03:33 -163.809477 2.1065 BFGS: 160 16:03:33 -163.837966 2.1270 BFGS: 161 16:03:33 -163.866521 2.1473 BFGS: 162 16:03:33 -163.895098 2.1675 BFGS: 163 16:03:33 -163.923714 2.1877 BFGS: 164 16:03:33 -163.952369 2.2079 BFGS: 165 16:03:33 -163.981063 2.2280 BFGS: 166 16:03:33 -164.009800 2.2481 BFGS: 167 16:03:33 -164.038580 2.2681 BFGS: 168 16:03:33 -164.067406 2.2880 BFGS: 169 16:03:33 -164.096279 2.3079 BFGS: 170 16:03:33 -164.125201 2.3278 BFGS: 171 16:03:33 -164.154173 2.3476 BFGS: 172 16:03:33 -164.183196 2.3673 BFGS: 173 16:03:33 -164.212273 2.3870 BFGS: 174 16:03:34 -164.241421 2.4059 BFGS: 175 16:03:34 -164.270332 2.4252 BFGS: 176 16:03:34 -164.299587 2.4448 BFGS: 177 16:03:34 -164.328897 2.4642 BFGS: 178 16:03:34 -164.358278 2.4837 BFGS: 179 16:03:34 -164.387715 2.5030 BFGS: 180 16:03:34 -164.417209 2.5224 BFGS: 181 16:03:34 -164.446756 2.5417 BFGS: 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16:04:08 -378.520139 50.5442 BFGS: 858 16:04:08 -379.050756 50.7818 BFGS: 859 16:04:09 -379.580334 50.9424 BFGS: 860 16:04:09 -380.110854 51.1941 BFGS: 861 16:04:09 -380.640790 51.3364 BFGS: 862 16:04:09 -381.171774 51.6103 BFGS: 863 16:04:09 -381.701578 51.7282 BFGS: 864 16:04:09 -382.233395 52.0205 BFGS: 865 16:04:09 -382.762632 52.1321 BFGS: 866 16:04:09 -383.295235 52.4081 BFGS: 867 16:04:09 -383.824322 52.5520 BFGS: 868 16:04:09 -384.357504 52.7816 BFGS: 869 16:04:09 -384.887153 52.9677 BFGS: 870 16:04:09 -385.421026 53.1503 BFGS: 871 16:04:09 -385.951452 53.3732 BFGS: 872 16:04:09 -386.486539 53.5343 BFGS: 873 16:04:10 -387.017671 53.7584 BFGS: 874 16:04:10 -387.553796 53.9273 BFGS: 875 16:04:10 -388.086301 54.1237 BFGS: 876 16:04:10 -388.623223 54.3247 BFGS: 877 16:04:10 -389.157854 54.4754 BFGS: 878 16:04:10 -389.695890 54.7150 BFGS: 879 16:04:10 -390.233214 54.8180 BFGS: 880 16:04:10 -390.772992 55.0897 BFGS: 881 16:04:10 -391.313296 55.1462 BFGS: 882 16:04:10 -391.855312 55.4574 BFGS: 883 16:04:10 -392.399298 55.4768 BFGS: 884 16:04:10 -392.943568 55.7900 BFGS: 885 16:04:11 -393.491633 55.8221 BFGS: 886 16:04:11 -394.038918 56.0766 BFGS: 887 16:04:11 -394.591750 56.1601 BFGS: 888 16:04:11 -395.143445 56.3312 BFGS: 889 16:04:11 -395.701880 56.4937 BFGS: 890 16:04:11 -396.259522 56.5860 BFGS: 891 16:04:11 -396.823774 56.7718 BFGS: 892 16:04:11 -397.388782 56.8244 BFGS: 893 16:04:11 -397.960229 57.0367 BFGS: 894 16:04:11 -398.533375 57.0539 BFGS: 895 16:04:11 -399.113935 57.2694 BFGS: 896 16:04:11 -399.697078 57.2640 BFGS: 897 16:04:11 -400.288501 57.4744 BFGS: 898 16:04:11 -400.882977 57.4327 BFGS: 899 16:04:12 -401.486970 57.6430 BFGS: 900 16:04:12 -402.094430 57.5857 BFGS: 901 16:04:12 -402.712141 57.7590 BFGS: 902 16:04:12 -403.336751 57.7237 BFGS: 903 16:04:12 -403.968596 57.8183 BFGS: 904 16:04:12 -404.610096 57.8234 BFGS: 905 16:04:12 -405.261320 57.8437 BFGS: 906 16:04:12 -405.924245 57.8656 BFGS: 907 16:04:12 -406.599051 57.8280 BFGS: 908 16:04:12 -407.286267 57.8495 BFGS: 909 16:04:12 -407.988763 57.7580 BFGS: 910 16:04:12 -408.702953 57.7699 BFGS: 911 16:04:12 -409.438013 57.6054 BFGS: 912 16:04:12 -410.182372 57.5774 BFGS: 913 16:04:13 -410.953612 57.4304 BFGS: 914 16:04:13 -411.735536 57.3566 BFGS: 915 16:04:13 -412.547553 57.1624 BFGS: 916 16:04:13 -413.373399 57.0558 BFGS: 917 16:04:13 -414.232373 56.8104 BFGS: 918 16:04:13 -415.109295 56.6650 BFGS: 919 16:04:13 -416.022097 56.3638 BFGS: 920 16:04:13 -416.957732 56.1635 BFGS: 921 16:04:13 -417.931614 55.8152 BFGS: 922 16:04:13 -418.935277 55.5535 BFGS: 923 16:04:13 -419.978158 55.1510 BFGS: 924 16:04:13 -421.059901 54.8233 BFGS: 925 16:04:13 -422.181801 54.3617 BFGS: 926 16:04:13 -423.352949 53.9539 BFGS: 927 16:04:14 -424.566830 53.4312 BFGS: 928 16:04:14 -425.840368 52.9299 BFGS: 929 16:04:14 -427.161241 52.3392 BFGS: 930 16:04:14 -428.552476 51.7396 BFGS: 931 16:04:14 -429.997355 51.0631 BFGS: 932 16:04:14 -431.520336 50.3595 BFGS: 933 16:04:14 -433.115888 49.5548 BFGS: 934 16:04:14 -434.788712 48.7465 BFGS: 935 16:04:14 -436.549400 47.8742 BFGS: 936 16:04:14 -438.402098 46.9287 BFGS: 937 16:04:14 -440.355715 45.9307 BFGS: 938 16:04:14 -442.417525 44.8542 BFGS: 939 16:04:14 -444.600255 43.6920 BFGS: 940 16:04:15 -446.907385 42.4688 BFGS: 941 16:04:15 -449.361341 41.1698 BFGS: 942 16:04:15 -451.939864 39.7790 BFGS: 943 16:04:15 -454.704980 38.2766 BFGS: 944 16:04:15 -457.643971 36.7236 BFGS: 945 16:04:15 -460.801088 35.0244 BFGS: 946 16:04:15 -464.191535 33.2256 BFGS: 947 16:04:15 -467.523211 31.4680 BFGS: 948 16:04:15 -470.789826 29.7654 BFGS: 949 16:04:15 -474.000367 28.1219 BFGS: 950 16:04:15 -477.174384 26.5306 BFGS: 951 16:04:15 -480.318418 25.0049 BFGS: 952 16:04:15 -483.447021 23.5092 BFGS: 953 16:04:16 -486.595545 22.0636 BFGS: 954 16:04:16 -489.811466 20.6395 BFGS: 955 16:04:16 -492.707510 19.3519 BFGS: 956 16:04:16 -496.585043 17.7324 BFGS: 957 16:04:16 -499.683740 15.5460 BFGS: 958 16:04:16 -500.862332 15.4135 BFGS: 959 16:04:16 -501.941181 15.0129 BFGS: 960 16:04:16 -502.888229 14.7945 BFGS: 961 16:04:16 -503.808067 14.5598 BFGS: 962 16:04:16 -504.670940 14.3084 BFGS: 963 16:04:16 -505.496341 14.0332 BFGS: 964 16:04:16 -506.272141 13.7351 BFGS: 965 16:04:16 -507.001071 13.4132 BFGS: 966 16:04:17 -507.678062 13.0719 BFGS: 967 16:04:17 -508.302666 12.7131 BFGS: 968 16:04:17 -508.873274 12.3412 BFGS: 969 16:04:17 -509.390306 11.9550 BFGS: 970 16:04:17 -509.854690 11.5570 BFGS: 971 16:04:17 -510.267114 11.1496 BFGS: 972 16:04:17 -510.633218 10.7260 BFGS: 973 16:04:17 -510.955656 10.2862 BFGS: 974 16:04:17 -511.238149 9.8350 BFGS: 975 16:04:17 -511.488014 9.3718 BFGS: 976 16:04:17 -511.710027 8.8552 BFGS: 977 16:04:17 -511.910873 8.3060 BFGS: 978 16:04:17 -512.096092 7.7009 BFGS: 979 16:04:18 -512.271674 7.0175 BFGS: 980 16:04:18 -512.448303 6.2128 BFGS: 981 16:04:18 -512.606325 6.0072 BFGS: 982 16:04:18 -512.830001 6.2539 BFGS: 983 16:04:18 -513.119316 6.1200 BFGS: 984 16:04:18 -513.654036 6.8088 BFGS: 985 16:04:18 -514.085246 7.1413 BFGS: 986 16:04:18 -514.554058 7.4883 BFGS: 987 16:04:18 -515.070581 8.1274 BFGS: 988 16:04:18 -515.625688 8.4281 BFGS: 989 16:04:18 -516.215500 8.3069 BFGS: 990 16:04:18 -516.839818 7.6365 BFGS: 991 16:04:18 -517.490563 6.0643 BFGS: 992 16:04:18 -517.981114 3.0287 BFGS: 993 16:04:19 -518.108180 1.0483 BFGS: 994 16:04:19 -518.145877 0.3979 BFGS: 995 16:04:19 -518.152632 0.2109 BFGS: 996 16:04:19 -518.153866 0.1087 BFGS: 997 16:04:19 -518.154133 0.0560 BFGS: 998 16:04:19 -518.154181 0.0360 BFGS: 999 16:04:19 -518.154197 0.0260 BFGS: 1000 16:04:19 -518.154210 0.0212 BFGS: 1001 16:04:19 -518.154218 0.0228 BFGS: 1002 16:04:19 -518.154227 0.0329 BFGS: 1003 16:04:19 -518.154230 0.0343 BFGS: 1004 16:04:19 -518.154247 0.0451 BFGS: 1005 16:04:19 -518.154258 0.0491 BFGS: 1006 16:04:20 -518.154313 0.0624 BFGS: 1007 16:04:20 -518.154412 0.0916 BFGS: 1008 16:04:20 -518.154674 0.1598 BFGS: 1009 16:04:20 -518.155266 0.2723 BFGS: 1010 16:04:20 -518.156721 0.4676 BFGS: 1011 16:04:20 -518.160411 0.8081 BFGS: 1012 16:04:20 -518.165706 1.1115 BFGS: 1013 16:04:20 -518.171567 1.3772 BFGS: 1014 16:04:20 -518.177214 1.6540 BFGS: 1015 16:04:20 -518.182995 1.9274 BFGS: 1016 16:04:20 -518.188957 2.2001 BFGS: 1017 16:04:20 -518.197948 2.4629 BFGS: 1018 16:04:20 -518.210739 2.6623 BFGS: 1019 16:04:21 -518.228315 2.8499 BFGS: 1020 16:04:21 -518.255074 2.9800 BFGS: 1021 16:04:21 -518.289036 3.0945 BFGS: 1022 16:04:21 -518.336101 3.1639 BFGS: 1023 16:04:21 -518.395134 3.2052 BFGS: 1024 16:04:21 -518.473354 3.2198 BFGS: 1025 16:04:21 -518.569895 3.1773 BFGS: 1026 16:04:21 -518.684475 3.1022 BFGS: 1027 16:04:21 -518.819944 2.9920 BFGS: 1028 16:04:21 -518.979822 2.8427 BFGS: 1029 16:04:21 -519.173704 2.6515 BFGS: 1030 16:04:21 -519.404715 2.4072 BFGS: 1031 16:04:21 -519.675733 2.1130 BFGS: 1032 16:04:21 -519.996472 1.7692 BFGS: 1033 16:04:22 -520.372841 1.3783 BFGS: 1034 16:04:22 -520.819716 1.1791 BFGS: 1035 16:04:22 -521.354300 1.2819 BFGS: 1036 16:04:22 -521.990820 1.4462 BFGS: 1037 16:04:22 -522.753628 1.6977 BFGS: 1038 16:04:22 -523.673870 2.0542 BFGS: 1039 16:04:22 -524.783850 2.4752 BFGS: 1040 16:04:22 -526.076417 2.6820 BFGS: 1041 16:04:22 -527.409508 1.7890 BFGS: 1042 16:04:22 -528.190459 4.8794 BFGS: 1043 16:04:22 -528.972758 3.3630 BFGS: 1044 16:04:22 -529.644894 3.7079 BFGS: 1045 16:04:22 -530.211733 4.1282 BFGS: 1046 16:04:23 -530.536026 4.5938 BFGS: 1047 16:04:23 -530.655801 4.2565 BFGS: 1048 16:04:23 -530.710955 3.7468 BFGS: 1049 16:04:23 -530.780490 2.9326 BFGS: 1050 16:04:23 -530.807495 2.6445 BFGS: 1051 16:04:23 -530.825429 2.6170 BFGS: 1052 16:04:23 -530.833564 2.6904 BFGS: 1053 16:04:23 -530.838701 2.7990 BFGS: 1054 16:04:23 -530.841917 2.9033 BFGS: 1055 16:04:23 -530.844220 3.0336 BFGS: 1056 16:04:23 -530.845396 3.0590 BFGS: 1057 16:04:23 -530.849022 3.0788 BFGS: 1058 16:04:23 -530.852489 2.9777 BFGS: 1059 16:04:23 -530.863022 2.5999 BFGS: 1060 16:04:24 -530.876954 1.9654 BFGS: 1061 16:04:24 -530.892203 1.1529 BFGS: 1062 16:04:24 -530.904379 0.6015 BFGS: 1063 16:04:24 -530.909578 0.2633 BFGS: 1064 16:04:24 -530.910829 0.1050 BFGS: 1065 16:04:24 -530.910982 0.0222 BFGS: 1066 16:04:24 -530.910991 0.0069 BFGS: 1067 16:04:24 -530.910992 0.0037 BFGS: 1068 16:04:24 -530.910993 0.0019 BFGS: 1069 16:04:24 -530.910993 0.0008 BFGS: 1070 16:04:24 -530.910993 0.0003 BFGS: 1071 16:04:24 -530.910993 0.0001 BFGS: 1072 16:04:24 -530.910993 0.0000 BFGS: 1073 16:04:25 -530.910993 0.0000 BFGS: 1074 16:04:25 -530.910993 0.0000 BFGS: 1075 16:04:25 -530.910993 0.0000 BFGS: 1076 16:04:25 -530.910993 0.0000 BFGS: 1077 16:04:25 -530.910993 0.0000 BFGS: 1078 16:04:25 -530.910993 0.0000 BFGS: 1079 16:04:25 -530.910993 0.0000 BFGS: 1080 16:04:25 -530.910993 0.0000 BFGS: 1081 16:04:25 -530.910993 0.0000 BFGS: 1082 16:04:25 -530.910993 0.0000 BFGS: 1083 16:04:25 -530.910993 0.0000 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