element(s): ['S', 'Zn'] AFLOW prototype label: AB_mC48_8_12a_12a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5449', '0.57751837', '5.9583492', '99.6898', '0.48166802', '0.14841705', '0.067208932', '0.067485814', '0.31915912', '0.98673625', '0.59829149', '0.92802884', '0.79737115', '0.79702117', '0.3830586', '0.71641604', '0.96892791', '0.63562654', '0.55466149', '0.55469133', '0.14020298', '0.4735753', '0.72564351', '0.39235107', '0.3109311', '0.31096737', '0.89622556', '0.22960855', '0.15424374', '0.82018442', '0.53535761', '0.87132991', '0.73651117', '0.73649038', '0.32247004', '0.65577325', '0.90826655', '0.57490157', '0.49389265', '0.4938701', '0.079379841', '0.41269501', '0.66476524', '0.33140708', '0.25000165', '0.24998798', '0.83536035', '0.16870178', '0.42068736', '0.087505286', '0.0057139717', '0.0062278988'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.81516608 0. 0.14841705] [0.0677627 0. 0.06748581] [0.65431338 0. 0.98673625] [0.25776619 0. 0.92802884] [0.79667119 0. 0.79702117] [0.04977348 0. 0.71641604] [0.30232517 0. 0.63562654] [0.55472117 0. 0.55469133] [0.80694762 0. 0.4735753 ] [0.05905863 0. 0.39235107] [0.31100364 0. 0.31096737] [0.56299154 0. 0.22960855] [0.4861251 0. 0.82018442] [0.20730221 0. 0.87132991] [0.73646959 0. 0.73649038] [0.98907646 0. 0.65577325] [0.24153659 0. 0.57490157] [0.49384755 0. 0.4938701 ] [0.74601018 0. 0.41269501] [0.99804892 0. 0.33140708] [0.24997431 0. 0.24998798] [0.50204321 0. 0.16870178] [0.75432321 0. 0.08750529] [0.00674183 0. 0.0062279 ]] spacegroup = 8 cell = [[6.5449, 0, 0], [0, 3.7798, 0], [-6.5260812735683, 0, 38.440465052608]] ========================================= Step Time Energy fmax BFGS: 0 10:49:05 -135.473633 4.941077 BFGS: 1 10:49:05 -136.346600 3.723504 BFGS: 2 10:49:05 -137.236927 3.400345 BFGS: 3 10:49:05 -138.151249 3.446448 BFGS: 4 10:49:05 -139.095273 3.705067 BFGS: 5 10:49:05 -140.077028 4.092276 BFGS: 6 10:49:05 -141.105897 4.559019 BFGS: 7 10:49:05 -142.187691 5.069421 BFGS: 8 10:49:05 -143.327142 5.595736 BFGS: 9 10:49:05 -144.525321 6.107053 BFGS: 10 10:49:05 -145.779475 6.582168 BFGS: 11 10:49:05 -147.082800 6.989932 BFGS: 12 10:49:06 -148.421464 7.293178 BFGS: 13 10:49:06 -149.777349 7.477183 BFGS: 14 10:49:06 -151.129958 7.526744 BFGS: 15 10:49:06 -152.467841 7.429009 BFGS: 16 10:49:06 -153.776486 7.183564 BFGS: 17 10:49:06 -155.044385 6.805424 BFGS: 18 10:49:06 -156.265702 6.328360 BFGS: 19 10:49:06 -157.434513 5.793887 BFGS: 20 10:49:06 -158.551042 5.229223 BFGS: 21 10:49:06 -159.617363 4.641513 BFGS: 22 10:49:06 -160.621509 4.065318 BFGS: 23 10:49:06 -161.464139 3.647288 BFGS: 24 10:49:06 -162.203479 3.597920 BFGS: 25 10:49:06 -162.872932 3.553279 BFGS: 26 10:49:06 -163.492386 3.511507 BFGS: 27 10:49:06 -164.075521 3.472176 BFGS: 28 10:49:06 -164.631198 3.434467 BFGS: 29 10:49:06 -165.165539 3.398365 BFGS: 30 10:49:06 -165.682745 3.363895 BFGS: 31 10:49:06 -166.185935 3.331086 BFGS: 32 10:49:06 -166.677251 3.299824 BFGS: 33 10:49:06 -167.158256 3.270007 BFGS: 34 10:49:07 -167.630094 3.241516 BFGS: 35 10:49:07 -168.093602 3.214230 BFGS: 36 10:49:07 -168.549384 3.188012 BFGS: 37 10:49:07 -168.997878 3.162712 BFGS: 38 10:49:07 -169.439396 3.138163 BFGS: 39 10:49:07 -169.874162 3.114187 BFGS: 40 10:49:07 -170.302338 3.090592 BFGS: 41 10:49:07 -170.724048 3.067180 BFGS: 42 10:49:07 -171.139388 3.043794 BFGS: 43 10:49:07 -171.548438 3.020144 BFGS: 44 10:49:07 -171.951263 2.996074 BFGS: 45 10:49:07 -172.347923 2.971396 BFGS: 46 10:49:07 -172.738474 2.945932 BFGS: 47 10:49:07 -173.122967 2.919538 BFGS: 48 10:49:07 -173.501456 2.898972 BFGS: 49 10:49:07 -173.874080 2.940988 BFGS: 50 10:49:07 -174.240843 2.980619 BFGS: 51 10:49:07 -174.601750 3.017194 BFGS: 52 10:49:07 -174.956866 3.050334 BFGS: 53 10:49:08 -175.306251 3.079658 BFGS: 54 10:49:08 -175.649954 3.104869 BFGS: 55 10:49:08 -175.988014 3.125702 BFGS: 56 10:49:08 -176.320451 3.141978 BFGS: 57 10:49:08 -176.647273 3.153517 BFGS: 58 10:49:08 -176.968440 3.160228 BFGS: 59 10:49:09 -177.283914 3.162040 BFGS: 60 10:49:09 -177.593723 3.158927 BFGS: 61 10:49:09 -177.897857 3.151398 BFGS: 62 10:49:09 -178.196015 3.138478 BFGS: 63 10:49:09 -178.488205 3.121665 BFGS: 64 10:49:09 -178.774280 3.099312 BFGS: 65 10:49:09 -179.054160 3.071735 BFGS: 66 10:49:10 -179.328007 3.058839 BFGS: 67 10:49:10 -179.595500 3.022080 BFGS: 68 10:49:10 -179.856476 2.983278 BFGS: 69 10:49:10 -180.110868 2.938828 BFGS: 70 10:49:10 -180.358446 2.889506 BFGS: 71 10:49:10 -180.599019 2.836865 BFGS: 72 10:49:11 -180.832459 2.779545 BFGS: 73 10:49:11 -181.058690 2.719089 BFGS: 74 10:49:11 -181.277598 2.654117 BFGS: 75 10:49:11 -181.489147 2.580703 BFGS: 76 10:49:11 -181.693230 2.508699 BFGS: 77 10:49:11 -181.889825 2.434253 BFGS: 78 10:49:11 -182.078902 2.353059 BFGS: 79 10:49:12 -182.260501 2.271865 BFGS: 80 10:49:12 -182.434587 2.186683 BFGS: 81 10:49:12 -182.601230 2.099652 BFGS: 82 10:49:12 -182.760466 2.008117 BFGS: 83 10:49:12 -182.912409 1.916020 BFGS: 84 10:49:13 -183.057130 1.817480 BFGS: 85 10:49:13 -183.194846 1.721183 BFGS: 86 10:49:13 -183.325615 1.615152 BFGS: 87 10:49:13 -183.449760 1.519039 BFGS: 88 10:49:13 -183.567306 1.400426 BFGS: 89 10:49:14 -183.678739 1.314802 BFGS: 90 10:49:14 -183.783876 1.175515 BFGS: 91 10:49:14 -183.883633 1.104048 BFGS: 92 10:49:14 -183.977702 0.955791 BFGS: 93 10:49:14 -184.066908 0.867393 BFGS: 94 10:49:14 -184.151416 0.766540 BFGS: 95 10:49:14 -184.231932 0.777591 BFGS: 96 10:49:15 -184.308863 0.787085 BFGS: 97 10:49:15 -184.382779 0.794368 BFGS: 98 10:49:15 -184.454135 0.798910 BFGS: 99 10:49:15 -184.523563 0.799895 BFGS: 100 10:49:15 -184.591518 0.795169 BFGS: 101 10:49:15 -184.658694 0.783469 BFGS: 102 10:49:16 -184.725729 0.763855 BFGS: 103 10:49:16 -184.793398 0.734484 BFGS: 104 10:49:16 -184.862699 0.735123 BFGS: 105 10:49:16 -184.935100 0.802618 BFGS: 106 10:49:16 -185.012068 0.867139 BFGS: 107 10:49:16 -185.096586 0.927262 BFGS: 108 10:49:16 -185.193571 0.981133 BFGS: 109 10:49:16 -185.309760 1.023507 BFGS: 110 10:49:17 -185.430967 1.036591 BFGS: 111 10:49:17 -185.565578 1.012296 BFGS: 112 10:49:17 -185.708425 0.944395 BFGS: 113 10:49:17 -185.827753 0.854865 BFGS: 114 10:49:17 -185.932803 0.750786 BFGS: 115 10:49:17 -186.025897 0.638950 BFGS: 116 10:49:17 -186.107791 0.523973 BFGS: 117 10:49:17 -186.179383 0.410545 BFGS: 118 10:49:18 -186.242383 0.425057 BFGS: 119 10:49:18 -186.299444 0.496829 BFGS: 120 10:49:18 -186.354008 0.567373 BFGS: 121 10:49:18 -186.409820 0.636721 BFGS: 122 10:49:18 -186.470106 0.705573 BFGS: 123 10:49:18 -186.536969 0.774756 BFGS: 124 10:49:18 -186.611176 0.844466 BFGS: 125 10:49:18 -186.692108 0.916391 BFGS: 126 10:49:18 -186.777857 0.989827 BFGS: 127 10:49:19 -186.861833 1.068561 BFGS: 128 10:49:19 -186.937788 1.141847 BFGS: 129 10:49:19 -187.152161 1.770913 BFGS: 130 10:49:19 -187.348917 2.221800 BFGS: 131 10:49:19 -187.541121 2.745722 BFGS: 132 10:49:19 -187.767741 3.310535 BFGS: 133 10:49:19 -188.186606 3.630266 BFGS: 134 10:49:19 -188.611765 4.043504 BFGS: 135 10:49:19 -189.096515 4.471262 BFGS: 136 10:49:20 -189.578525 4.944708 BFGS: 137 10:49:20 -190.064713 5.309684 BFGS: 138 10:49:20 -190.506246 5.550483 BFGS: 139 10:49:20 -190.882750 5.663064 BFGS: 140 10:49:20 -191.386245 6.030978 BFGS: 141 10:49:20 -191.941164 6.412559 BFGS: 142 10:49:20 -192.528920 6.738407 BFGS: 143 10:49:21 -193.155458 6.978526 BFGS: 144 10:49:21 -193.824975 7.082793 BFGS: 145 10:49:21 -194.531643 6.982463 BFGS: 146 10:49:21 -195.264479 6.615476 BFGS: 147 10:49:21 -195.992713 6.037583 BFGS: 148 10:49:21 -196.594804 5.392746 BFGS: 149 10:49:21 -197.192875 4.653768 BFGS: 150 10:49:21 -197.790063 3.808216 BFGS: 151 10:49:21 -198.388120 3.342265 BFGS: 152 10:49:22 -198.988602 3.310929 BFGS: 153 10:49:22 -199.593280 4.015273 BFGS: 154 10:49:22 -200.204628 5.753688 BFGS: 155 10:49:22 -200.818319 8.401044 BFGS: 156 10:49:22 -201.415665 11.505663 BFGS: 157 10:49:22 -202.046820 14.286129 BFGS: 158 10:49:23 -202.729606 17.732265 BFGS: 159 10:49:23 -203.511747 21.074281 BFGS: 160 10:49:23 -204.405595 24.055516 BFGS: 161 10:49:23 -205.342696 26.510068 BFGS: 162 10:49:23 -206.288861 28.779348 BFGS: 163 10:49:23 -207.225717 30.902859 BFGS: 164 10:49:23 -208.181042 32.837600 BFGS: 165 10:49:23 -209.004796 34.418209 BFGS: 166 10:49:24 -209.748966 35.700158 BFGS: 167 10:49:24 -210.345230 36.821526 BFGS: 168 10:49:24 -211.061692 37.741277 BFGS: 169 10:49:24 -211.421233 38.582107 BFGS: 170 10:49:24 -212.253150 39.125145 BFGS: 171 10:49:24 -213.059603 38.580259 BFGS: 172 10:49:24 -214.674672 39.677172 BFGS: 173 10:49:24 -216.055449 41.362484 BFGS: 174 10:49:24 -217.653179 40.063753 BFGS: 175 10:49:24 -219.004870 38.647088 BFGS: 176 10:49:25 -221.226495 35.086797 BFGS: 177 10:49:25 -223.514645 31.365240 BFGS: 178 10:49:25 -225.811950 27.571582 BFGS: 179 10:49:25 -228.080146 23.817672 BFGS: 180 10:49:25 -230.129440 20.442302 BFGS: 181 10:49:25 -231.686689 18.802535 BFGS: 182 10:49:25 -232.921299 18.267478 BFGS: 183 10:49:25 -233.988754 18.045061 BFGS: 184 10:49:25 -234.984700 17.971568 BFGS: 185 10:49:26 -235.951789 17.970187 BFGS: 186 10:49:26 -236.920420 18.028018 BFGS: 187 10:49:26 -237.890120 18.135711 BFGS: 188 10:49:26 -238.877958 18.286953 BFGS: 189 10:49:26 -239.877481 18.486754 BFGS: 190 10:49:26 -240.883394 18.735748 BFGS: 191 10:49:26 -241.897582 19.028231 BFGS: 192 10:49:27 -242.920949 19.346468 BFGS: 193 10:49:27 -243.952403 19.662270 BFGS: 194 10:49:27 -244.993846 19.942624 BFGS: 195 10:49:27 -246.036837 20.148593 BFGS: 196 10:49:27 -247.077228 20.247636 BFGS: 197 10:49:27 -248.110417 20.228950 BFGS: 198 10:49:28 -249.126855 20.097144 BFGS: 199 10:49:28 -250.122654 20.205220 BFGS: 200 10:49:28 -251.099100 20.840961 BFGS: 201 10:49:28 -252.057141 21.390206 BFGS: 202 10:49:28 -253.010782 21.876656 BFGS: 203 10:49:28 -253.953107 22.250801 BFGS: 204 10:49:28 -254.908179 22.592310 BFGS: 205 10:49:28 -255.851535 22.767831 BFGS: 206 10:49:28 -256.823149 22.962920 BFGS: 207 10:49:28 -257.746334 22.882186 BFGS: 208 10:49:29 -258.735255 23.017601 BFGS: 209 10:49:29 -259.586987 22.702918 BFGS: 210 10:49:29 -260.588128 22.866941 BFGS: 211 10:49:29 -261.426055 22.602980 BFGS: 212 10:49:29 -262.393388 22.574538 BFGS: 213 10:49:29 -263.333276 22.484903 BFGS: 214 10:49:29 -264.342568 22.396122 BFGS: 215 10:49:29 -265.373137 22.297494 BFGS: 216 10:49:30 -266.347811 22.020067 BFGS: 217 10:49:30 -267.319406 21.829853 BFGS: 218 10:49:30 -268.214420 21.595622 BFGS: 219 10:49:30 -269.209624 21.463939 BFGS: 220 10:49:30 -270.174916 21.711044 BFGS: 221 10:49:30 -271.174840 21.829142 BFGS: 222 10:49:30 -272.165146 22.094332 BFGS: 223 10:49:31 -273.134252 22.136869 BFGS: 224 10:49:31 -274.062391 22.527664 BFGS: 225 10:49:31 -275.047950 22.617850 BFGS: 226 10:49:31 -276.095248 22.893854 BFGS: 227 10:49:31 -277.199768 22.965377 BFGS: 228 10:49:31 -278.262427 23.005677 BFGS: 229 10:49:31 -279.349215 22.863694 BFGS: 230 10:49:31 -280.402370 22.628640 BFGS: 231 10:49:31 -281.497193 22.242989 BFGS: 232 10:49:32 -282.579598 21.800679 BFGS: 233 10:49:32 -283.704971 21.273333 BFGS: 234 10:49:32 -284.805392 20.770694 BFGS: 235 10:49:32 -285.944193 20.154634 BFGS: 236 10:49:32 -287.045846 19.725158 BFGS: 237 10:49:32 -288.203420 19.007812 BFGS: 238 10:49:32 -289.314759 18.622206 BFGS: 239 10:49:32 -290.421552 17.960863 BFGS: 240 10:49:33 -291.543917 17.456240 BFGS: 241 10:49:33 -292.666776 16.888274 BFGS: 242 10:49:33 -293.769229 16.370258 BFGS: 243 10:49:33 -294.904797 15.839129 BFGS: 244 10:49:33 -296.006485 15.326402 BFGS: 245 10:49:33 -297.171242 14.827422 BFGS: 246 10:49:33 -298.295791 14.333193 BFGS: 247 10:49:33 -299.505650 13.861519 BFGS: 248 10:49:34 -300.684176 13.389458 BFGS: 249 10:49:34 -301.940976 12.980773 BFGS: 250 10:49:34 -303.149885 12.582612 BFGS: 251 10:49:34 -304.378560 12.222882 BFGS: 252 10:49:34 -305.615989 11.899328 BFGS: 253 10:49:34 -306.853895 11.610860 BFGS: 254 10:49:34 -308.087469 11.354622 BFGS: 255 10:49:34 -309.304247 11.129994 BFGS: 256 10:49:35 -310.503316 10.932060 BFGS: 257 10:49:35 -311.676478 10.761848 BFGS: 258 10:49:35 -312.825046 10.613612 BFGS: 259 10:49:35 -313.945236 10.488909 BFGS: 260 10:49:35 -315.042170 10.384050 BFGS: 261 10:49:35 -316.108545 10.294126 BFGS: 262 10:49:35 -317.158240 10.222043 BFGS: 263 10:49:35 -318.177362 10.322737 BFGS: 264 10:49:36 -319.191097 10.617907 BFGS: 265 10:49:36 -320.166926 10.683827 BFGS: 266 10:49:36 -321.150777 10.975665 BFGS: 267 10:49:36 -322.107816 11.085891 BFGS: 268 10:49:36 -323.061825 11.278632 BFGS: 269 10:49:36 -324.005411 11.411790 BFGS: 270 10:49:36 -324.945259 11.562497 BFGS: 271 10:49:37 -325.881558 11.686547 BFGS: 272 10:49:37 -326.816600 11.811876 BFGS: 273 10:49:37 -327.752533 11.918860 BFGS: 274 10:49:37 -328.690175 12.022928 BFGS: 275 10:49:37 -329.631962 12.109485 BFGS: 276 10:49:37 -330.577489 12.197312 BFGS: 277 10:49:37 -331.528248 12.264711 BFGS: 278 10:49:37 -332.485835 12.333737 BFGS: 279 10:49:38 -333.450353 12.379212 BFGS: 280 10:49:38 -334.420715 12.428492 BFGS: 281 10:49:38 -335.399306 12.449354 BFGS: 282 10:49:38 -336.387233 12.476906 BFGS: 283 10:49:38 -337.384377 12.469421 BFGS: 284 10:49:38 -338.391153 12.477378 BFGS: 285 10:49:38 -339.405901 12.424595 BFGS: 286 10:49:39 -340.427570 12.420599 BFGS: 287 10:49:39 -341.459237 12.296460 BFGS: 288 10:49:39 -342.497287 12.306564 BFGS: 289 10:49:39 -343.542522 12.209189 BFGS: 290 10:49:39 -344.589544 12.152640 BFGS: 291 10:49:39 -345.638762 11.972028 BFGS: 292 10:49:39 -346.680764 11.807710 BFGS: 293 10:49:39 -347.711718 11.518821 BFGS: 294 10:49:40 -348.716850 11.214732 BFGS: 295 10:49:40 -349.683572 10.780981 BFGS: 296 10:49:40 -350.605100 10.323912 BFGS: 297 10:49:40 -351.474051 9.737108 BFGS: 298 10:49:40 -352.303748 9.139406 BFGS: 299 10:49:40 -353.085883 8.422787 BFGS: 300 10:49:40 -353.841352 7.737460 BFGS: 301 10:49:40 -354.555494 6.941274 BFGS: 302 10:49:41 -355.251700 6.222984 BFGS: 303 10:49:41 -355.912449 5.816265 BFGS: 304 10:49:41 -356.556541 5.807122 BFGS: 305 10:49:41 -357.173312 5.807486 BFGS: 306 10:49:41 -357.774303 5.817065 BFGS: 307 10:49:41 -358.356277 5.832340 BFGS: 308 10:49:41 -358.923406 5.858231 BFGS: 309 10:49:41 -359.474731 5.888125 BFGS: 310 10:49:42 -360.015632 5.925685 BFGS: 311 10:49:42 -360.544421 5.970041 BFGS: 312 10:49:42 -361.066900 6.022546 BFGS: 313 10:49:42 -361.578778 6.083309 BFGS: 314 10:49:42 -362.088002 6.152213 BFGS: 315 10:49:42 -362.587073 6.226659 BFGS: 316 10:49:42 -363.087426 6.313694 BFGS: 317 10:49:42 -363.576310 6.397613 BFGS: 318 10:49:43 -364.071590 6.505130 BFGS: 319 10:49:43 -364.554787 6.596229 BFGS: 320 10:49:43 -365.045387 6.717461 BFGS: 321 10:49:43 -365.529187 6.820028 BFGS: 322 10:49:43 -366.017001 6.945834 BFGS: 323 10:49:43 -366.503274 7.058781 BFGS: 324 10:49:43 -366.992581 7.186538 BFGS: 325 10:49:43 -367.482964 7.305307 BFGS: 326 10:49:44 -367.976294 7.433413 BFGS: 327 10:49:44 -368.471634 7.556395 BFGS: 328 10:49:44 -368.969086 7.682499 BFGS: 329 10:49:44 -369.468979 7.825082 BFGS: 330 10:49:44 -369.970551 8.013137 BFGS: 331 10:49:44 -370.473923 8.184279 BFGS: 332 10:49:44 -370.978219 8.342101 BFGS: 333 10:49:44 -371.484382 8.483868 BFGS: 334 10:49:45 -371.991633 8.610854 BFGS: 335 10:49:45 -372.499581 8.723523 BFGS: 336 10:49:45 -373.007946 8.821561 BFGS: 337 10:49:45 -373.517088 8.903866 BFGS: 338 10:49:45 -374.024211 8.973905 BFGS: 339 10:49:45 -374.531992 9.027920 BFGS: 340 10:49:45 -375.038826 9.067480 BFGS: 341 10:49:45 -375.544202 9.094846 BFGS: 342 10:49:46 -376.047072 9.108124 BFGS: 343 10:49:46 -376.547244 9.136693 BFGS: 344 10:49:46 -377.042347 9.182632 BFGS: 345 10:49:46 -377.531685 9.217719 BFGS: 346 10:49:46 -378.012804 9.245585 BFGS: 347 10:49:46 -378.484518 9.263312 BFGS: 348 10:49:46 -378.944809 9.273354 BFGS: 349 10:49:47 -379.392776 9.274412 BFGS: 350 10:49:47 -379.826994 9.269711 BFGS: 351 10:49:47 -380.249320 9.257853 BFGS: 352 10:49:47 -380.660134 9.242193 BFGS: 353 10:49:47 -381.061470 9.220411 BFGS: 354 10:49:47 -381.455542 9.197398 BFGS: 355 10:49:47 -381.843851 9.169943 BFGS: 356 10:49:48 -382.226611 9.141454 BFGS: 357 10:49:48 -382.605493 9.111220 BFGS: 358 10:49:48 -382.980556 9.079113 BFGS: 359 10:49:48 -383.352398 9.046500 BFGS: 360 10:49:48 -383.719972 9.012463 BFGS: 361 10:49:49 -384.085682 8.978562 BFGS: 362 10:49:49 -384.448222 8.943461 BFGS: 363 10:49:49 -384.808805 8.909396 BFGS: 364 10:49:49 -385.166911 8.875390 BFGS: 365 10:49:49 -385.522267 8.840542 BFGS: 366 10:49:49 -385.875588 8.804558 BFGS: 367 10:49:50 -386.226915 8.769260 BFGS: 368 10:49:50 -386.575903 8.732541 BFGS: 369 10:49:50 -386.922770 8.697219 BFGS: 370 10:49:50 -387.267206 8.660867 BFGS: 371 10:49:50 -387.609827 8.655712 BFGS: 372 10:49:50 -387.950306 8.681324 BFGS: 373 10:49:50 -388.289061 8.705499 BFGS: 374 10:49:51 -388.626564 8.727074 BFGS: 375 10:49:51 -388.961750 8.748937 BFGS: 376 10:49:51 -389.294809 8.770101 BFGS: 377 10:49:51 -389.625279 8.790767 BFGS: 378 10:49:51 -389.954064 8.807181 BFGS: 379 10:49:51 -390.280628 8.827670 BFGS: 380 10:49:51 -390.606050 8.845937 BFGS: 381 10:49:52 -390.930262 8.863148 BFGS: 382 10:49:52 -391.253131 8.879217 BFGS: 383 10:49:52 -391.574810 8.894383 BFGS: 384 10:49:52 -391.895403 8.908788 BFGS: 385 10:49:52 -392.214660 8.922832 BFGS: 386 10:49:52 -392.532656 8.935302 BFGS: 387 10:49:53 -392.849670 8.947547 BFGS: 388 10:49:53 -393.165306 8.958857 BFGS: 389 10:49:53 -393.479282 8.968416 BFGS: 390 10:49:53 -393.792570 8.979906 BFGS: 391 10:49:53 -394.105458 8.989682 BFGS: 392 10:49:53 -394.418079 8.998456 BFGS: 393 10:49:53 -394.730469 9.006507 BFGS: 394 10:49:54 -395.042352 9.013632 BFGS: 395 10:49:54 -395.354058 9.020688 BFGS: 396 10:49:54 -395.666021 9.026935 BFGS: 397 10:49:54 -395.978132 9.032452 BFGS: 398 10:49:54 -396.290757 9.032751 BFGS: 399 10:49:54 -396.603023 9.039009 BFGS: 400 10:49:54 -396.916345 9.042791 BFGS: 401 10:49:55 -397.230091 9.046559 BFGS: 402 10:49:55 -397.545084 9.049271 BFGS: 403 10:49:55 -397.862135 9.051272 BFGS: 404 10:49:55 -398.181957 9.052034 BFGS: 405 10:49:55 -398.503588 9.053624 BFGS: 406 10:49:55 -398.828816 9.052111 BFGS: 407 10:49:55 -399.156700 9.052377 BFGS: 408 10:49:55 -399.487866 9.052235 BFGS: 409 10:49:56 -399.820295 9.053796 BFGS: 410 10:49:56 -400.156283 9.055408 BFGS: 411 10:49:56 -400.494344 9.057142 BFGS: 412 10:49:56 -400.832685 9.060643 BFGS: 413 10:49:56 -401.173326 9.063613 BFGS: 414 10:49:56 -401.514575 9.068068 BFGS: 415 10:49:56 -401.856745 9.072504 BFGS: 416 10:49:57 -402.198927 9.077965 BFGS: 417 10:49:57 -402.541022 9.084230 BFGS: 418 10:49:57 -402.882659 9.091420 BFGS: 419 10:49:57 -403.223802 9.099367 BFGS: 420 10:49:57 -403.563934 9.108157 BFGS: 421 10:49:57 -403.903276 9.117742 BFGS: 422 10:49:57 -404.240717 9.128938 BFGS: 423 10:49:58 -404.578099 9.139039 BFGS: 424 10:49:58 -404.915115 9.149213 BFGS: 425 10:49:58 -405.249968 9.161056 BFGS: 426 10:49:58 -405.584581 9.171214 BFGS: 427 10:49:58 -405.918201 9.181492 BFGS: 428 10:49:58 -406.252317 9.189912 BFGS: 429 10:49:58 -406.586146 9.198009 BFGS: 430 10:49:59 -406.920128 9.204299 BFGS: 431 10:49:59 -407.252981 9.210629 BFGS: 432 10:49:59 -407.585396 9.215470 BFGS: 433 10:49:59 -407.917560 9.218386 BFGS: 434 10:49:59 -408.249437 9.219577 BFGS: 435 10:49:59 -408.580662 9.219504 BFGS: 436 10:49:59 -408.909741 9.217977 BFGS: 437 10:49:59 -409.238502 9.214255 BFGS: 438 10:50:00 -409.566844 9.208195 BFGS: 439 10:50:00 -409.894367 9.199960 BFGS: 440 10:50:00 -410.220332 9.190184 BFGS: 441 10:50:00 -410.545926 9.178047 BFGS: 442 10:50:00 -410.870415 9.164324 BFGS: 443 10:50:00 -411.192734 9.148571 BFGS: 444 10:50:00 -411.514979 9.129900 BFGS: 445 10:50:00 -411.836775 9.111083 BFGS: 446 10:50:01 -412.158247 9.090095 BFGS: 447 10:50:01 -412.478789 9.066884 BFGS: 448 10:50:01 -412.800635 9.042078 BFGS: 449 10:50:01 -413.124102 9.015427 BFGS: 450 10:50:01 -413.449847 8.988047 BFGS: 451 10:50:01 -413.778097 8.959467 BFGS: 452 10:50:02 -414.109374 8.930542 BFGS: 453 10:50:02 -414.444645 8.900205 BFGS: 454 10:50:02 -414.784603 8.870082 BFGS: 455 10:50:02 -415.130365 8.838985 BFGS: 456 10:50:02 -415.479258 8.809590 BFGS: 457 10:50:02 -415.837006 8.778217 BFGS: 458 10:50:03 -416.201649 8.750499 BFGS: 459 10:50:03 -416.579923 8.721202 BFGS: 460 10:50:03 -416.969409 8.696090 BFGS: 461 10:50:03 -417.379885 8.670190 BFGS: 462 10:50:03 -417.803240 8.650494 BFGS: 463 10:50:03 -418.253653 8.622130 BFGS: 464 10:50:04 -418.706328 8.592504 BFGS: 465 10:50:04 -419.174981 8.548757 BFGS: 466 10:50:04 -419.633063 8.507838 BFGS: 467 10:50:04 -420.099256 8.457110 BFGS: 468 10:50:04 -420.553935 8.406427 BFGS: 469 10:50:04 -421.012661 8.350731 BFGS: 470 10:50:04 -421.460370 8.295728 BFGS: 471 10:50:05 -421.910756 8.234669 BFGS: 472 10:50:05 -422.349959 8.172343 BFGS: 473 10:50:05 -422.793301 8.102240 BFGS: 474 10:50:05 -423.224717 8.033870 BFGS: 475 10:50:05 -423.661966 7.962697 BFGS: 476 10:50:05 -424.088454 7.887000 BFGS: 477 10:50:05 -424.520004 7.809011 BFGS: 478 10:50:06 -424.944170 7.726156 BFGS: 479 10:50:06 -425.370694 7.640068 BFGS: 480 10:50:06 -425.795292 7.551342 BFGS: 481 10:50:06 -426.220121 7.460733 BFGS: 482 10:50:06 -426.648053 7.367338 BFGS: 483 10:50:06 -427.076147 7.267942 BFGS: 484 10:50:06 -427.509959 7.169753 BFGS: 485 10:50:06 -427.943102 7.065438 BFGS: 486 10:50:06 -428.383379 7.003885 BFGS: 487 10:50:06 -428.824817 7.039236 BFGS: 488 10:50:07 -429.271617 7.076562 BFGS: 489 10:50:07 -429.720520 7.113939 BFGS: 490 10:50:07 -430.172187 7.151656 BFGS: 491 10:50:07 -430.625518 7.189648 BFGS: 492 10:50:07 -431.077004 7.226977 BFGS: 493 10:50:07 -431.527557 7.263139 BFGS: 494 10:50:07 -431.970484 7.297365 BFGS: 495 10:50:07 -432.408455 7.329266 BFGS: 496 10:50:07 -432.833671 7.358304 BFGS: 497 10:50:07 -433.253838 7.385816 BFGS: 498 10:50:07 -433.665319 7.413382 BFGS: 499 10:50:08 -434.077651 7.443081 BFGS: 500 10:50:08 -434.492370 7.477494 BFGS: 501 10:50:08 -434.919892 7.522543 BFGS: 502 10:50:08 -435.348787 7.568657 BFGS: 503 10:50:08 -435.789802 7.627956 BFGS: 504 10:50:08 -436.236091 7.695621 BFGS: 505 10:50:08 -436.693339 7.773989 BFGS: 506 10:50:08 -437.155915 7.862023 BFGS: 507 10:50:08 -437.625532 7.961339 BFGS: 508 10:50:08 -438.099437 8.070526 BFGS: 509 10:50:09 -438.581057 8.193071 BFGS: 510 10:50:09 -439.067319 8.323121 BFGS: 511 10:50:09 -439.558194 8.470192 BFGS: 512 10:50:09 -440.055355 8.629604 BFGS: 513 10:50:09 -440.552705 8.802579 BFGS: 514 10:50:09 -441.054560 8.988817 BFGS: 515 10:50:09 -441.559162 9.190678 BFGS: 516 10:50:09 -442.069145 9.408527 BFGS: 517 10:50:09 -442.582530 9.642785 BFGS: 518 10:50:09 -443.100480 9.892788 BFGS: 519 10:50:09 -443.628817 10.160412 BFGS: 520 10:50:10 -444.171046 10.441324 BFGS: 521 10:50:10 -444.732727 10.733662 BFGS: 522 10:50:10 -445.321274 11.027600 BFGS: 523 10:50:10 -445.944077 11.313557 BFGS: 524 10:50:10 -446.600989 11.586941 BFGS: 525 10:50:10 -447.270381 11.867855 BFGS: 526 10:50:10 -447.966899 12.121051 BFGS: 527 10:50:10 -448.683342 12.323426 BFGS: 528 10:50:10 -449.483145 12.404155 BFGS: 529 10:50:11 -450.324693 12.352517 BFGS: 530 10:50:11 -451.359358 12.058154 BFGS: 531 10:50:11 -452.410115 11.751174 BFGS: 532 10:50:11 -453.702479 11.409008 BFGS: 533 10:50:11 -455.034904 11.145727 BFGS: 534 10:50:11 -456.260581 11.011440 BFGS: 535 10:50:11 -457.499085 10.697661 BFGS: 536 10:50:11 -458.675699 10.516092 BFGS: 537 10:50:11 -459.863349 10.090176 BFGS: 538 10:50:11 -461.009799 9.795425 BFGS: 539 10:50:12 -462.162805 9.293035 BFGS: 540 10:50:12 -463.286916 8.911373 BFGS: 541 10:50:12 -464.415322 8.332253 BFGS: 542 10:50:12 -465.512616 7.915114 BFGS: 543 10:50:12 -466.611047 7.275761 BFGS: 544 10:50:12 -467.664954 6.837785 BFGS: 545 10:50:12 -468.709792 6.199639 BFGS: 546 10:50:12 -469.709695 5.750488 BFGS: 547 10:50:12 -470.710598 5.139052 BFGS: 548 10:50:13 -471.693275 4.659827 BFGS: 549 10:50:13 -472.690902 4.742478 BFGS: 550 10:50:13 -473.675828 5.002394 BFGS: 551 10:50:13 -474.660876 5.131082 BFGS: 552 10:50:13 -475.626320 5.234602 BFGS: 553 10:50:13 -476.576162 5.159692 BFGS: 554 10:50:13 -477.500355 5.104413 BFGS: 555 10:50:13 -478.400284 4.913887 BFGS: 556 10:50:13 -479.274726 5.305666 BFGS: 557 10:50:13 -480.123610 5.532823 BFGS: 558 10:50:14 -480.952739 5.832796 BFGS: 559 10:50:14 -481.755826 5.949549 BFGS: 560 10:50:14 -482.543781 6.137067 BFGS: 561 10:50:14 -483.303726 6.151296 BFGS: 562 10:50:14 -484.050671 6.232161 BFGS: 563 10:50:14 -484.765043 6.180859 BFGS: 564 10:50:14 -485.468569 6.157759 BFGS: 565 10:50:14 -486.136168 6.063508 BFGS: 566 10:50:14 -486.793355 5.955984 BFGS: 567 10:50:14 -487.417246 5.831064 BFGS: 568 10:50:15 -488.027710 5.665228 BFGS: 569 10:50:15 -488.608064 5.500796 BFGS: 570 10:50:15 -489.172290 5.296787 BFGS: 571 10:50:15 -489.708946 5.094699 BFGS: 572 10:50:15 -490.225905 4.858660 BFGS: 573 10:50:15 -490.716022 4.624263 BFGS: 574 10:50:15 -491.183226 4.358904 BFGS: 575 10:50:15 -491.623916 4.093142 BFGS: 576 10:50:15 -492.039090 3.805458 BFGS: 577 10:50:16 -492.428219 3.510319 BFGS: 578 10:50:16 -492.792603 3.202546 BFGS: 579 10:50:16 -493.132218 3.060618 BFGS: 580 10:50:16 -493.449186 3.030539 BFGS: 581 10:50:16 -493.744359 2.994273 BFGS: 582 10:50:16 -494.020793 2.947711 BFGS: 583 10:50:16 -494.280370 2.894888 BFGS: 584 10:50:16 -494.525980 2.839650 BFGS: 585 10:50:16 -494.759609 2.778750 BFGS: 586 10:50:16 -494.983290 2.712320 BFGS: 587 10:50:17 -495.199729 2.645970 BFGS: 588 10:50:17 -495.409714 2.574969 BFGS: 589 10:50:17 -495.615186 2.503094 BFGS: 590 10:50:17 -495.816355 2.429006 BFGS: 591 10:50:17 -496.014360 2.354454 BFGS: 592 10:50:17 -496.209204 2.330622 BFGS: 593 10:50:17 -496.401618 2.504115 BFGS: 594 10:50:17 -496.591358 2.674211 BFGS: 595 10:50:17 -496.778957 2.833121 BFGS: 596 10:50:18 -496.963819 2.982418 BFGS: 597 10:50:18 -497.146738 3.121479 BFGS: 598 10:50:18 -497.327227 3.247378 BFGS: 599 10:50:18 -497.505728 3.361563 BFGS: 600 10:50:18 -497.682161 3.462550 BFGS: 601 10:50:18 -497.857033 3.552258 BFGS: 602 10:50:18 -498.030517 3.629374 BFGS: 603 10:50:18 -498.203286 3.695182 BFGS: 604 10:50:18 -498.375450 3.749457 BFGS: 605 10:50:19 -498.547630 3.793627 BFGS: 606 10:50:19 -498.720169 3.826868 BFGS: 607 10:50:19 -498.893530 3.850428 BFGS: 608 10:50:19 -499.067886 3.864527 BFGS: 609 10:50:19 -499.243680 3.870287 BFGS: 610 10:50:19 -499.421018 3.866165 BFGS: 611 10:50:20 -499.600669 3.858673 BFGS: 612 10:50:20 -499.781662 3.837403 BFGS: 613 10:50:20 -499.965141 3.809728 BFGS: 614 10:50:20 -500.151068 3.774125 BFGS: 615 10:50:20 -500.339885 3.729421 BFGS: 616 10:50:20 -500.531417 3.675552 BFGS: 617 10:50:20 -500.726355 3.610027 BFGS: 618 10:50:21 -500.924811 3.537808 BFGS: 619 10:50:21 -501.127040 3.443803 BFGS: 620 10:50:21 -501.333630 3.350630 BFGS: 621 10:50:21 -501.545177 3.369827 BFGS: 622 10:50:21 -501.762193 3.328993 BFGS: 623 10:50:21 -501.985503 3.347563 BFGS: 624 10:50:22 -502.215634 3.397412 BFGS: 625 10:50:22 -502.453336 3.485556 BFGS: 626 10:50:22 -502.698866 3.574720 BFGS: 627 10:50:22 -502.954307 3.650169 BFGS: 628 10:50:22 -503.218602 3.722338 BFGS: 629 10:50:22 -503.493962 3.778630 BFGS: 630 10:50:23 -503.779905 3.826983 BFGS: 631 10:50:23 -504.077285 3.856076 BFGS: 632 10:50:23 -504.384882 3.873804 BFGS: 633 10:50:23 -504.703220 3.871399 BFGS: 634 10:50:23 -505.031650 3.855756 BFGS: 635 10:50:23 -505.370163 3.820864 BFGS: 636 10:50:24 -505.717760 3.769136 BFGS: 637 10:50:24 -506.075686 3.697646 BFGS: 638 10:50:24 -506.444288 3.819841 BFGS: 639 10:50:24 -506.830662 3.992309 BFGS: 640 10:50:24 -507.234719 4.115419 BFGS: 641 10:50:24 -507.657057 4.299681 BFGS: 642 10:50:24 -508.089686 4.401826 BFGS: 643 10:50:25 -508.523572 4.565727 BFGS: 644 10:50:25 -508.982859 4.629667 BFGS: 645 10:50:25 -509.431931 4.735703 BFGS: 646 10:50:25 -509.880268 4.729227 BFGS: 647 10:50:25 -510.299042 4.653708 BFGS: 648 10:50:25 -510.721095 4.570244 BFGS: 649 10:50:26 -511.104215 4.436296 BFGS: 650 10:50:26 -511.479617 4.758697 BFGS: 651 10:50:26 -511.828240 4.885630 BFGS: 652 10:50:26 -512.213597 5.165171 BFGS: 653 10:50:26 -512.600793 5.282412 BFGS: 654 10:50:26 -513.014689 5.386948 BFGS: 655 10:50:27 -513.363487 5.411536 BFGS: 656 10:50:27 -513.697051 5.367748 BFGS: 657 10:50:27 -514.018974 5.305721 BFGS: 658 10:50:27 -514.342349 5.202264 BFGS: 659 10:50:27 -514.669889 5.094506 BFGS: 660 10:50:27 -515.006952 4.993670 BFGS: 661 10:50:28 -515.354673 4.912178 BFGS: 662 10:50:28 -515.715820 4.807938 BFGS: 663 10:50:28 -516.091341 4.738295 BFGS: 664 10:50:28 -516.484822 5.052942 BFGS: 665 10:50:28 -516.896056 5.368690 BFGS: 666 10:50:28 -517.326867 5.691120 BFGS: 667 10:50:28 -517.779714 6.003885 BFGS: 668 10:50:29 -518.235856 6.314836 BFGS: 669 10:50:29 -518.707406 6.597251 BFGS: 670 10:50:29 -519.203294 6.899472 BFGS: 671 10:50:29 -519.719418 7.169396 BFGS: 672 10:50:29 -520.259681 7.427877 BFGS: 673 10:50:29 -520.820987 7.633254 BFGS: 674 10:50:30 -521.406255 7.812387 BFGS: 675 10:50:30 -522.005286 7.908087 BFGS: 676 10:50:30 -522.613705 7.974109 BFGS: 677 10:50:30 -523.221180 7.957205 BFGS: 678 10:50:30 -523.829629 7.943556 BFGS: 679 10:50:30 -524.431890 7.862982 BFGS: 680 10:50:31 -525.034128 7.815018 BFGS: 681 10:50:31 -525.635518 7.698476 BFGS: 682 10:50:31 -526.249062 7.603225 BFGS: 683 10:50:31 -526.871068 7.443614 BFGS: 684 10:50:31 -527.513779 7.282593 BFGS: 685 10:50:31 -528.179963 7.041186 BFGS: 686 10:50:32 -528.892605 6.783331 BFGS: 687 10:50:32 -529.654961 6.479155 BFGS: 688 10:50:32 -530.513043 6.924549 BFGS: 689 10:50:32 -531.309002 7.291933 BFGS: 690 10:50:32 -532.134167 7.696792 BFGS: 691 10:50:32 -532.830219 7.992013 BFGS: 692 10:50:33 -533.642872 8.411644 BFGS: 693 10:50:33 -534.482305 8.780933 BFGS: 694 10:50:33 -535.335094 9.159813 BFGS: 695 10:50:33 -536.193658 9.498787 BFGS: 696 10:50:33 -537.030227 9.812236 BFGS: 697 10:50:33 -537.860059 10.085487 BFGS: 698 10:50:34 -538.675536 10.337269 BFGS: 699 10:50:34 -539.497375 10.557600 BFGS: 700 10:50:34 -540.296693 10.756385 BFGS: 701 10:50:34 -541.110838 10.929042 BFGS: 702 10:50:34 -541.905267 11.086234 BFGS: 703 10:50:34 -542.673102 11.211105 BFGS: 704 10:50:35 -543.467946 11.333579 BFGS: 705 10:50:35 -544.222427 11.422893 BFGS: 706 10:50:35 -545.023522 11.511161 BFGS: 707 10:50:35 -545.784395 11.572838 BFGS: 708 10:50:35 -546.596835 11.624687 BFGS: 709 10:50:36 -547.354699 11.649898 BFGS: 710 10:50:36 -548.165070 11.662127 BFGS: 711 10:50:36 -548.907962 11.651635 BFGS: 712 10:50:36 -549.691573 11.624816 BFGS: 713 10:50:36 -550.404516 11.581041 BFGS: 714 10:50:36 -551.143963 11.522793 BFGS: 715 10:50:37 -551.816513 11.456098 BFGS: 716 10:50:37 -552.501506 11.373243 BFGS: 717 10:50:37 -553.132757 11.281871 BFGS: 718 10:50:37 -553.765763 11.182324 BFGS: 719 10:50:37 -554.351217 11.077701 BFGS: 720 10:50:38 -554.929764 10.972762 BFGS: 721 10:50:38 -555.471789 10.859646 BFGS: 722 10:50:38 -556.000415 10.742526 BFGS: 723 10:50:38 -556.499060 10.623012 BFGS: 724 10:50:38 -556.984319 10.499845 BFGS: 725 10:50:39 -557.442293 10.375161 BFGS: 726 10:50:39 -557.884670 10.245903 BFGS: 727 10:50:39 -558.301545 10.115362 BFGS: 728 10:50:39 -558.702000 9.978502 BFGS: 729 10:50:39 -559.077998 9.840481 BFGS: 730 10:50:40 -559.437407 9.697678 BFGS: 731 10:50:40 -559.774164 9.547625 BFGS: 732 10:50:40 -560.095886 9.391626 BFGS: 733 10:50:40 -560.399735 9.230062 BFGS: 734 10:50:40 -560.694808 9.060122 BFGS: 735 10:50:40 -560.980886 8.884712 BFGS: 736 10:50:41 -561.273001 8.698503 BFGS: 737 10:50:41 -561.569673 8.506554 BFGS: 738 10:50:41 -561.900489 8.301880 BFGS: 739 10:50:41 -562.256522 8.098275 BFGS: 740 10:50:41 -562.554333 7.970883 BFGS: 741 10:50:42 -562.834541 7.880907 BFGS: 742 10:50:42 -563.098822 7.847354 BFGS: 743 10:50:42 -563.362537 7.825382 BFGS: 744 10:50:42 -563.617171 7.833957 BFGS: 745 10:50:42 -563.869045 7.835566 BFGS: 746 10:50:42 -564.109215 7.847487 BFGS: 747 10:50:43 -564.341194 7.838622 BFGS: 748 10:50:43 -564.560285 7.823697 BFGS: 749 10:50:43 -564.768180 7.777762 BFGS: 750 10:50:43 -564.966008 7.715419 BFGS: 751 10:50:43 -565.156090 7.615189 BFGS: 752 10:50:43 -565.345010 7.492908 BFGS: 753 10:50:44 -565.532507 7.327203 BFGS: 754 10:50:44 -565.738767 7.137574 BFGS: 755 10:50:44 -565.949591 6.900435 BFGS: 756 10:50:44 -566.171911 6.628694 BFGS: 757 10:50:44 -566.417677 6.297073 BFGS: 758 10:50:44 -566.668660 5.932407 BFGS: 759 10:50:45 -566.942260 5.533266 BFGS: 760 10:50:45 -567.207518 5.123364 BFGS: 761 10:50:45 -567.454946 4.749488 BFGS: 762 10:50:45 -567.690307 4.388566 BFGS: 763 10:50:45 -567.921343 4.049823 BFGS: 764 10:50:45 -568.151314 3.714760 BFGS: 765 10:50:46 -568.386434 3.392674 BFGS: 766 10:50:46 -568.628490 3.328839 BFGS: 767 10:50:46 -568.881175 3.370708 BFGS: 768 10:50:46 -569.121628 3.384886 BFGS: 769 10:50:46 -569.357116 3.414593 BFGS: 770 10:50:47 -569.584701 3.423670 BFGS: 771 10:50:47 -569.810558 3.441124 BFGS: 772 10:50:47 -570.030091 3.439019 BFGS: 773 10:50:47 -570.246815 3.436404 BFGS: 774 10:50:47 -570.457854 3.418000 BFGS: 775 10:50:47 -570.666571 3.392069 BFGS: 776 10:50:48 -570.866522 3.359522 BFGS: 777 10:50:48 -571.061428 3.312329 BFGS: 778 10:50:48 -571.240029 3.266018 BFGS: 779 10:50:48 -571.410874 3.209797 BFGS: 780 10:50:48 -571.567908 3.155516 BFGS: 781 10:50:48 -571.719368 3.082965 BFGS: 782 10:50:49 -571.860675 3.026075 BFGS: 783 10:50:49 -571.997818 2.954500 BFGS: 784 10:50:49 -572.127113 2.896040 BFGS: 785 10:50:49 -572.253287 2.830024 BFGS: 786 10:50:49 -572.373874 2.773906 BFGS: 787 10:50:50 -572.492098 2.714865 BFGS: 788 10:50:50 -572.606776 2.666820 BFGS: 789 10:50:50 -572.719711 2.616150 BFGS: 790 10:50:50 -572.829776 2.570912 BFGS: 791 10:50:50 -572.938625 2.529766 BFGS: 792 10:50:51 -573.045632 2.494034 BFGS: 793 10:50:51 -573.151730 2.462231 BFGS: 794 10:50:51 -573.256632 2.435013 BFGS: 795 10:50:51 -573.359445 2.412475 BFGS: 796 10:50:51 -573.460956 2.394677 BFGS: 797 10:50:51 -573.562508 2.383687 BFGS: 798 10:50:51 -573.663440 2.375164 BFGS: 799 10:50:51 -573.764425 2.444447 BFGS: 800 10:50:52 -573.864782 2.505349 BFGS: 801 10:50:52 -573.966173 2.572760 BFGS: 802 10:50:52 -574.067386 2.626375 BFGS: 803 10:50:52 -574.170080 2.681681 BFGS: 804 10:50:52 -574.272363 2.728136 BFGS: 805 10:50:52 -574.376210 2.771825 BFGS: 806 10:50:52 -574.480004 2.811227 BFGS: 807 10:50:53 -574.586078 2.846237 BFGS: 808 10:50:53 -574.692261 2.881334 BFGS: 809 10:50:53 -574.801271 2.898420 BFGS: 810 10:50:53 -574.911553 2.928481 BFGS: 811 10:50:53 -575.023861 2.930567 BFGS: 812 10:50:53 -575.139619 2.956305 BFGS: 813 10:50:54 -575.257931 2.944223 BFGS: 814 10:50:54 -575.381319 2.965870 BFGS: 815 10:50:54 -575.507260 2.938099 BFGS: 816 10:50:54 -575.642166 2.959627 BFGS: 817 10:50:54 -575.777801 2.915874 BFGS: 818 10:50:55 -575.931860 2.931213 BFGS: 819 10:50:55 -576.078421 2.889468 BFGS: 820 10:50:55 -576.261128 2.863332 BFGS: 821 10:50:55 -576.428264 2.848344 BFGS: 822 10:50:55 -576.634458 2.749914 BFGS: 823 10:50:55 -576.844718 2.771933 BFGS: 824 10:50:55 -577.094519 2.803163 BFGS: 825 10:50:55 -577.327625 2.834695 BFGS: 826 10:50:56 -577.611605 2.845552 BFGS: 827 10:50:56 -577.871387 2.858740 BFGS: 828 10:50:56 -578.178634 2.847906 BFGS: 829 10:50:56 -578.460149 2.836552 BFGS: 830 10:50:56 -578.775472 2.803075 BFGS: 831 10:50:56 -579.066929 2.767920 BFGS: 832 10:50:56 -579.383998 2.709897 BFGS: 833 10:50:56 -579.676447 2.652712 BFGS: 834 10:50:56 -579.989453 2.627686 BFGS: 835 10:50:56 -580.278211 2.647098 BFGS: 836 10:50:56 -580.572844 2.687077 BFGS: 837 10:50:56 -580.848021 2.701070 BFGS: 838 10:50:56 -581.121700 2.736178 BFGS: 839 10:50:56 -581.381332 2.753553 BFGS: 840 10:50:56 -581.645672 2.784431 BFGS: 841 10:50:56 -581.896690 2.874291 BFGS: 842 10:50:56 -582.158537 2.947937 BFGS: 843 10:50:56 -582.407420 3.026487 BFGS: 844 10:50:57 -582.673540 3.073770 BFGS: 845 10:50:57 -582.924486 3.131673 BFGS: 846 10:50:57 -583.197164 3.150273 BFGS: 847 10:50:57 -583.455012 3.179488 BFGS: 848 10:50:57 -583.735447 3.163547 BFGS: 849 10:50:57 -584.000031 3.162002 BFGS: 850 10:50:57 -584.287046 3.106441 BFGS: 851 10:50:57 -584.555359 3.070085 BFGS: 852 10:50:57 -584.845629 2.971553 BFGS: 853 10:50:57 -585.113201 2.958633 BFGS: 854 10:50:57 -585.400276 2.972494 BFGS: 855 10:50:58 -585.660695 2.946872 BFGS: 856 10:50:58 -585.938422 2.946613 BFGS: 857 10:50:58 -586.189457 2.897812 BFGS: 858 10:50:58 -586.455878 2.865170 BFGS: 859 10:50:58 -586.677571 2.793486 BFGS: 860 10:50:59 -586.900058 2.735243 BFGS: 861 10:50:59 -587.096420 2.630598 BFGS: 862 10:50:59 -587.286523 2.557167 BFGS: 863 10:50:59 -587.464886 2.475270 BFGS: 864 10:50:59 -587.636034 2.458008 BFGS: 865 10:50:59 -587.799141 2.392653 BFGS: 866 10:50:59 -587.955151 2.361043 BFGS: 867 10:51:00 -588.103763 2.304426 BFGS: 868 10:51:00 -588.247000 2.269756 BFGS: 869 10:51:00 -588.383142 2.228209 BFGS: 870 10:51:00 -588.513648 2.202673 BFGS: 871 10:51:00 -588.637149 2.177281 BFGS: 872 10:51:00 -588.755438 2.163932 BFGS: 873 10:51:00 -588.868126 2.151766 BFGS: 874 10:51:00 -588.975876 2.153485 BFGS: 875 10:51:01 -589.078584 2.157854 BFGS: 876 10:51:01 -589.176581 2.171790 BFGS: 877 10:51:01 -589.270229 2.187689 BFGS: 878 10:51:01 -589.359137 2.211786 BFGS: 879 10:51:01 -589.443707 2.237545 BFGS: 880 10:51:01 -589.523913 2.267690 BFGS: 881 10:51:02 -589.599442 2.298356 BFGS: 882 10:51:02 -589.670921 2.326871 BFGS: 883 10:51:02 -589.738419 2.349963 BFGS: 884 10:51:02 -589.802233 2.370076 BFGS: 885 10:51:02 -589.863380 2.380867 BFGS: 886 10:51:02 -589.922966 2.380147 BFGS: 887 10:51:03 -589.982421 2.368809 BFGS: 888 10:51:03 -590.043716 2.337074 BFGS: 889 10:51:03 -590.109540 2.286264 BFGS: 890 10:51:03 -590.180733 2.197423 BFGS: 891 10:51:03 -590.247392 2.089055 BFGS: 892 10:51:04 -590.300960 1.993883 BFGS: 893 10:51:04 -590.347386 2.065254 BFGS: 894 10:51:04 -590.391227 2.119991 BFGS: 895 10:51:05 -590.435579 2.181546 BFGS: 896 10:51:05 -590.482140 2.208039 BFGS: 897 10:51:05 -590.540778 2.210374 BFGS: 898 10:51:05 -590.591748 2.230474 BFGS: 899 10:51:05 -590.637797 2.241848 BFGS: 900 10:51:06 -590.682418 2.254174 BFGS: 901 10:51:06 -590.726089 2.267300 BFGS: 902 10:51:06 -590.769188 2.274898 BFGS: 903 10:51:06 -590.811738 2.281904 BFGS: 904 10:51:06 -590.853918 2.282101 BFGS: 905 10:51:06 -590.895769 2.282269 BFGS: 906 10:51:07 -590.937358 2.275501 BFGS: 907 10:51:07 -590.978761 2.267124 BFGS: 908 10:51:07 -591.020026 2.251923 BFGS: 909 10:51:07 -591.061246 2.233682 BFGS: 910 10:51:08 -591.102483 2.208004 BFGS: 911 10:51:08 -591.143896 2.177175 BFGS: 912 10:51:08 -591.185622 2.137142 BFGS: 913 10:51:08 -591.227968 2.088575 BFGS: 914 10:51:08 -591.271221 2.081055 BFGS: 915 10:51:09 -591.316075 2.168237 BFGS: 916 10:51:09 -591.363472 2.246117 BFGS: 917 10:51:09 -591.414784 2.295171 BFGS: 918 10:51:09 -591.455556 2.274661 BFGS: 919 10:51:09 -591.491720 2.192501 BFGS: 920 10:51:10 -591.527636 2.056628 BFGS: 921 10:51:10 -591.564435 1.812830 BFGS: 922 10:51:10 -591.588647 1.654881 BFGS: 923 10:51:10 -591.621861 1.401192 BFGS: 924 10:51:10 -591.648903 1.252241 BFGS: 925 10:51:10 -591.672488 1.059948 BFGS: 926 10:51:10 -591.689186 0.976822 BFGS: 927 10:51:10 -591.703957 0.908844 BFGS: 928 10:51:10 -591.713614 0.884202 BFGS: 929 10:51:11 -591.727974 0.890827 BFGS: 930 10:51:11 -591.741930 0.807016 BFGS: 931 10:51:11 -591.754717 0.795003 BFGS: 932 10:51:11 -591.764944 0.830026 BFGS: 933 10:51:11 -591.774176 0.814661 BFGS: 934 10:51:11 -591.783431 0.833733 BFGS: 935 10:51:11 -591.792102 0.765620 BFGS: 936 10:51:12 -591.801571 0.763912 BFGS: 937 10:51:12 -591.808975 0.763694 BFGS: 938 10:51:12 -591.815712 0.788689 BFGS: 939 10:51:12 -591.819906 0.800276 BFGS: 940 10:51:12 -591.822875 0.780122 BFGS: 941 10:51:12 -591.824917 0.758611 BFGS: 942 10:51:12 -591.826790 0.722415 BFGS: 943 10:51:13 -591.828284 0.695741 BFGS: 944 10:51:13 -591.829555 0.669727 BFGS: 945 10:51:13 -591.830619 0.658691 BFGS: 946 10:51:13 -591.831816 0.656656 BFGS: 947 10:51:14 -591.833002 0.663408 BFGS: 948 10:51:14 -591.833962 0.670635 BFGS: 949 10:51:14 -591.834812 0.669479 BFGS: 950 10:51:14 -591.835887 0.650800 BFGS: 951 10:51:14 -591.837149 0.612018 BFGS: 952 10:51:15 -591.838378 0.556260 BFGS: 953 10:51:15 -591.839184 0.514729 BFGS: 954 10:51:15 -591.839719 0.486745 BFGS: 955 10:51:15 -591.840097 0.475590 BFGS: 956 10:51:15 -591.840339 0.476031 BFGS: 957 10:51:15 -591.840448 0.481279 BFGS: 958 10:51:16 -591.840506 0.484756 BFGS: 959 10:51:16 -591.840552 0.486260 BFGS: 960 10:51:16 -591.840600 0.486033 BFGS: 961 10:51:16 -591.840654 0.483295 BFGS: 962 10:51:16 -591.840705 0.478925 BFGS: 963 10:51:16 -591.840743 0.474070 BFGS: 964 10:51:17 -591.840767 0.471065 BFGS: 965 10:51:17 -591.840783 0.469303 BFGS: 966 10:51:17 -591.840797 0.468646 BFGS: 967 10:51:17 -591.840812 0.468284 BFGS: 968 10:51:17 -591.840829 0.468356 BFGS: 969 10:51:18 -591.840844 0.468390 BFGS: 970 10:51:18 -591.840855 0.468519 BFGS: 971 10:51:18 -591.840864 0.468507 BFGS: 972 10:51:18 -591.840873 0.468720 BFGS: 973 10:51:18 -591.840887 0.469086 BFGS: 974 10:51:18 -591.840905 0.469457 BFGS: 975 10:51:19 -591.840928 0.468816 BFGS: 976 10:51:19 -591.840952 0.466317 BFGS: 977 10:51:19 -591.840975 0.461448 BFGS: 978 10:51:19 -591.840994 0.455430 BFGS: 979 10:51:19 -591.841006 0.450446 BFGS: 980 10:51:20 -591.841012 0.447791 BFGS: 981 10:51:20 -591.841016 0.446383 BFGS: 982 10:51:20 -591.841018 0.445669 BFGS: 983 10:51:20 -591.841020 0.445227 BFGS: 984 10:51:20 -591.841021 0.444979 BFGS: 985 10:51:20 -591.841023 0.444759 BFGS: 986 10:51:20 -591.841026 0.444574 BFGS: 987 10:51:21 -591.841029 0.444318 BFGS: 988 10:51:21 -591.841034 0.443966 BFGS: 989 10:51:21 -591.841040 0.443429 BFGS: 990 10:51:21 -591.841047 0.442737 BFGS: 991 10:51:21 -591.841054 0.441993 BFGS: 992 10:51:21 -591.841058 0.441483 BFGS: 993 10:51:22 -591.841060 0.441310 BFGS: 994 10:51:22 -591.841062 0.441325 BFGS: 995 10:51:22 -591.841062 0.441388 BFGS: 996 10:51:22 -591.841063 0.441466 BFGS: 997 10:51:22 -591.841064 0.441562 BFGS: 998 10:51:22 -591.841064 0.441653 BFGS: 999 10:51:23 -591.841064 0.441744 BFGS: 1000 10:51:23 -591.841064 0.441811 BFGS: 1001 10:51:23 -591.841065 0.441858 BFGS: 1002 10:51:23 -591.841065 0.441877 BFGS: 1003 10:51:23 -591.841065 0.441879 BFGS: 1004 10:51:23 -591.841065 0.441875 BFGS: 1005 10:51:24 -591.841065 0.441877 BFGS: 1006 10:51:24 -591.841065 0.441895 BFGS: 1007 10:51:24 -591.841065 0.441948 BFGS: 1008 10:51:24 -591.841065 0.442057 BFGS: 1009 10:51:24 -591.841066 0.442245 BFGS: 1010 10:51:25 -591.841067 0.442535 BFGS: 1011 10:51:25 -591.841069 0.442960 BFGS: 1012 10:51:25 -591.841074 0.443545 BFGS: 1013 10:51:25 -591.841085 0.444301 BFGS: 1014 10:51:25 -591.841111 0.445194 BFGS: 1015 10:51:25 -591.841169 0.446094 BFGS: 1016 10:51:25 -591.841300 0.446661 BFGS: 1017 10:51:25 -591.841517 0.446308 BFGS: 1018 10:51:25 -591.841756 0.445383 BFGS: 1019 10:51:25 -591.842015 0.444254 BFGS: 1020 10:51:26 -591.842283 0.443114 BFGS: 1021 10:51:26 -591.842546 0.442071 BFGS: 1022 10:51:26 -591.842791 0.441170 BFGS: 1023 10:51:26 -591.843009 0.440382 BFGS: 1024 10:51:26 -591.843193 0.439584 BFGS: 1025 10:51:26 -591.843342 0.438525 BFGS: 1026 10:51:26 -591.843463 0.436936 BFGS: 1027 10:51:26 -591.843560 0.434864 BFGS: 1028 10:51:26 -591.843635 0.432707 BFGS: 1029 10:51:26 -591.843694 0.430945 BFGS: 1030 10:51:26 -591.843736 0.430538 BFGS: 1031 10:51:26 -591.843768 0.431932 BFGS: 1032 10:51:26 -591.843789 0.434681 BFGS: 1033 10:51:27 -591.843803 0.438283 BFGS: 1034 10:51:27 -591.843810 0.440519 BFGS: 1035 10:51:27 -591.843814 0.442191 BFGS: 1036 10:51:27 -591.843816 0.442526 BFGS: 1037 10:51:27 -591.843817 0.442575 BFGS: 1038 10:51:27 -591.843817 0.442387 BFGS: 1039 10:51:28 -591.843817 0.442193 BFGS: 1040 10:51:28 -591.843817 0.442187 BFGS: 1041 10:51:28 -591.843817 0.442221 BFGS: 1042 10:51:28 -591.843817 0.442237 BFGS: 1043 10:51:28 -591.843817 0.442274 BFGS: 1044 10:51:28 -591.843817 0.442274 BFGS: 1045 10:51:28 -591.843817 0.442272 BFGS: 1046 10:51:29 -591.843817 0.442266 BFGS: 1047 10:51:29 -591.843817 0.442255 BFGS: 1048 10:51:29 -591.843817 0.442238 BFGS: 1049 10:51:29 -591.843817 0.442211 BFGS: 1050 10:51:29 -591.843817 0.442170 BFGS: 1051 10:51:29 -591.843817 0.442104 BFGS: 1052 10:51:30 -591.843817 0.442003 BFGS: 1053 10:51:30 -591.843817 0.441843 BFGS: 1054 10:51:30 -591.843818 0.441590 BFGS: 1055 10:51:30 -591.843819 0.441187 BFGS: 1056 10:51:30 -591.843822 0.440530 BFGS: 1057 10:51:31 -591.843829 0.439432 BFGS: 1058 10:51:31 -591.843849 0.437524 BFGS: 1059 10:51:31 -591.843900 0.434035 BFGS: 1060 10:51:31 -591.844033 0.427278 BFGS: 1061 10:51:31 -591.844372 0.413493 BFGS: 1062 10:51:32 -591.845213 0.384619 BFGS: 1063 10:51:32 -591.847125 0.326173 BFGS: 1064 10:51:32 -591.849180 0.283307 BFGS: 1065 10:51:32 -591.851108 0.247596 BFGS: 1066 10:51:32 -591.852911 0.210801 BFGS: 1067 10:51:32 -591.854490 0.173324 BFGS: 1068 10:51:32 -591.855807 0.136606 BFGS: 1069 10:51:32 -591.856819 0.102111 BFGS: 1070 10:51:32 -591.857529 0.070086 BFGS: 1071 10:51:33 -591.857957 0.039088 BFGS: 1072 10:51:33 -591.858139 0.010308 BFGS: 1073 10:51:33 -591.858154 0.001804 BFGS: 1074 10:51:33 -591.858155 0.000895 BFGS: 1075 10:51:33 -591.858155 0.000168 BFGS: 1076 10:51:33 -591.858155 0.000081 BFGS: 1077 10:51:33 -591.858155 0.000011 BFGS: 1078 10:51:33 -591.858155 0.000005 BFGS: 1079 10:51:33 -591.858155 0.000001 BFGS: 1080 10:51:33 -591.858155 0.000000 BFGS: 1081 10:51:33 -591.858155 0.000000 BFGS: 1082 10:51:33 -591.858155 0.000000 BFGS: 1083 10:51:33 -591.858155 0.000000 Minimization converged after 1083 steps. Maximum force component: 7.6599312352028e-09 eV/Angstrom Maximum stress component: 5.79229983649494e-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 = [[7.96259741e-01 0.00000000e+00 9.82239606e-01] [2.96259741e-01 5.00000000e-01 9.82239606e-01] [5.27716411e-01 0.00000000e+00 5.93991861e-02] [2.77164108e-02 5.00000000e-01 5.93991861e-02] [4.30741539e-01 0.00000000e+00 9.44718011e-01] [9.30741539e-01 5.00000000e-01 9.44718011e-01] [1.62288498e-01 0.00000000e+00 2.07000876e-02] [6.62288498e-01 5.00000000e-01 2.07000876e-02] [5.51000530e-01 0.00000000e+00 7.31465872e-01] [5.10005305e-02 5.00000000e-01 7.31465872e-01] [9.19499648e-01 7.37274491e-32 7.69140050e-01] [4.19499648e-01 5.00000000e-01 7.69140050e-01] [1.82680994e-01 0.00000000e+00 6.93879166e-01] [6.82680994e-01 5.00000000e-01 6.93879166e-01] [6.62162175e-01 5.73435715e-32 5.14246591e-01] [1.62162175e-01 5.00000000e-01 5.14246591e-01] [5.30527471e-01 4.50556633e-32 3.89791438e-01] [3.05274711e-02 5.00000000e-01 3.89791438e-01] [1.56067167e-01 3.89117092e-32 3.48613626e-01] [6.56067167e-01 5.00000000e-01 3.48613626e-01] [2.32502208e-02 4.09596939e-33 2.22788791e-01] [5.23250221e-01 5.00000000e-01 2.22788791e-01] [8.93605531e-01 0.00000000e+00 9.75570777e-02] [3.93605531e-01 5.00000000e-01 9.75570777e-02] [3.03176623e-01 1.18783112e-31 8.17156155e-01] [8.03176623e-01 5.00000000e-01 8.17156155e-01] [4.88849807e-02 0.00000000e+00 8.97883570e-01] [5.48884981e-01 5.00000000e-01 8.97883570e-01] [7.97412969e-01 1.22879082e-32 6.45243792e-01] [2.97412969e-01 5.00000000e-01 6.45243792e-01] [4.64215560e-02 0.00000000e+00 5.62130780e-01] [5.46421556e-01 5.00000000e-01 5.62130780e-01] [4.23928872e-01 1.26975051e-31 6.04656779e-01] [9.23928872e-01 5.00000000e-01 6.04656779e-01] [2.88796134e-01 6.14395409e-32 4.74172938e-01] [7.88796134e-01 5.00000000e-01 4.74172938e-01] [9.08591795e-01 0.00000000e+00 4.32635659e-01] [4.08591795e-01 5.00000000e-01 4.32635659e-01] [7.77870878e-01 2.04798470e-32 3.06180394e-01] [2.77870878e-01 5.00000000e-01 3.06180394e-01] [4.00881636e-01 1.02399235e-32 2.65544715e-01] [9.00881636e-01 5.00000000e-01 2.65544715e-01] [6.46989802e-01 0.00000000e+00 1.81213645e-01] [1.46989802e-01 5.00000000e-01 1.81213645e-01] [2.72848216e-01 0.00000000e+00 1.41644995e-01] [7.72848216e-01 5.00000000e-01 1.41644995e-01] [6.75527087e-01 1.12639158e-32 8.57281744e-01] [1.75527087e-01 5.00000000e-01 8.57281744e-01]] cellpar = Cell([[6.665662407934647, -3.546994361938851e-17, -0.621594937035004], [-3.6513886280452943e-17, 3.0092880240837943, 2.0381346193096405e-17], [-10.10204864251202, 1.8123422474260856e-16, 17.72780363608917]]) forces = [[-1.71808086e-09 9.68028083e-27 2.31040812e-10] [-1.71808086e-09 9.68028083e-27 2.31040812e-10] [ 4.40742112e-09 -1.00875422e-26 1.34891948e-09] [ 4.40742112e-09 -1.00875422e-26 1.34891948e-09] [-7.53146327e-09 5.28678361e-26 2.38655618e-09] [-7.53146327e-09 5.28678361e-26 2.38655618e-09] [ 7.65993124e-09 -3.39784423e-26 1.78748093e-10] [ 7.65993124e-09 -3.39784423e-26 1.78748093e-10] [ 5.57422243e-09 -3.04313179e-26 -6.21105411e-10] [ 5.57422243e-09 -3.04313179e-26 -6.21105411e-10] [-5.00303249e-09 3.74764386e-27 -2.54552066e-09] [-5.00303249e-09 3.74764386e-27 -2.54552066e-09] [ 3.67757649e-09 -1.38809267e-26 4.06094276e-10] [ 3.67757649e-09 -1.38809267e-26 4.06094276e-10] [ 6.18207755e-10 -1.53149041e-26 -1.64107841e-09] [ 6.18207755e-10 -1.53149041e-26 -1.64107841e-09] [ 9.29614785e-10 2.59197479e-26 3.97766995e-09] [ 9.29614785e-10 2.59197479e-26 3.97766995e-09] [-2.02362478e-10 -1.09689716e-26 -1.56726509e-09] [-2.02362478e-10 -1.09689716e-26 -1.56726509e-09] [ 5.60813919e-09 -2.92447715e-26 -4.44264337e-10] [ 5.60813919e-09 -2.92447715e-26 -4.44264337e-10] [-5.23900843e-09 -1.45286248e-26 -5.09539501e-09] [-5.23900843e-09 -1.45286248e-26 -5.09539501e-09] [-1.05660748e-09 2.97304078e-26 3.27294873e-09] [-1.05660748e-09 2.97304078e-26 3.27294873e-09] [ 4.39028120e-09 -2.46676908e-26 -5.81339074e-10] [ 4.39028120e-09 -2.46676908e-26 -5.81339074e-10] [-4.14160824e-09 5.43705035e-27 -1.79981220e-09] [-4.14160824e-09 5.43705035e-27 -1.79981220e-09] [-9.85279384e-10 1.40861011e-26 1.25630485e-09] [-9.85279384e-10 1.40861011e-26 1.25630485e-09] [ 1.29279817e-09 -4.75280744e-27 1.59456773e-10] [ 1.29279817e-09 -4.75280744e-27 1.59456773e-10] [ 3.16316969e-09 -2.55993945e-27 1.58432383e-09] [ 3.16316969e-09 -2.55993945e-27 1.58432383e-09] [-5.32442415e-09 2.29085539e-26 -2.17722713e-10] [-5.32442415e-09 2.29085539e-26 -2.17722713e-10] [-4.29274987e-10 -1.90803237e-26 -2.77316434e-09] [-4.29274987e-10 -1.90803237e-26 -2.77316434e-09] [ 1.60765801e-09 5.41169986e-27 1.68912798e-09] [ 1.60765801e-09 5.41169986e-27 1.68912798e-09] [-3.88172830e-09 3.23450990e-26 1.90117547e-09] [-3.88172830e-09 3.23450990e-26 1.90117547e-09] [-1.04718269e-09 -6.62971864e-27 -1.50906146e-09] [-1.04718269e-09 -6.62971864e-27 -1.50906146e-09] [-2.36897081e-09 1.39914962e-26 4.03351682e-10] [-2.36897081e-09 1.39914962e-26 4.03351682e-10]] stress = [ 3.60503621e-11 -4.71022142e-11 1.34727229e-11 1.10492354e-26 5.79229984e-11 -8.62889037e-29] energy per atom = -12.330378227184022 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0