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 16:10:48 -135.473633 4.9411 BFGS: 1 16:10:48 -136.346600 3.7235 BFGS: 2 16:10:48 -137.236927 3.4003 BFGS: 3 16:10:49 -138.151249 3.4464 BFGS: 4 16:10:49 -139.095273 3.7051 BFGS: 5 16:10:49 -140.077028 4.0923 BFGS: 6 16:10:49 -141.105897 4.5590 BFGS: 7 16:10:49 -142.187691 5.0694 BFGS: 8 16:10:49 -143.327142 5.5957 BFGS: 9 16:10:49 -144.525321 6.1071 BFGS: 10 16:10:49 -145.779475 6.5822 BFGS: 11 16:10:49 -147.082800 6.9899 BFGS: 12 16:10:49 -148.421464 7.2932 BFGS: 13 16:10:49 -149.777349 7.4772 BFGS: 14 16:10:50 -151.129958 7.5267 BFGS: 15 16:10:50 -152.467841 7.4290 BFGS: 16 16:10:50 -153.776486 7.1836 BFGS: 17 16:10:50 -155.044385 6.8054 BFGS: 18 16:10:50 -156.265702 6.3284 BFGS: 19 16:10:50 -157.434513 5.7939 BFGS: 20 16:10:50 -158.551042 5.2292 BFGS: 21 16:10:50 -159.617363 4.6415 BFGS: 22 16:10:50 -160.621509 4.0653 BFGS: 23 16:10:50 -161.464139 3.6473 BFGS: 24 16:10:50 -162.203479 3.5979 BFGS: 25 16:10:50 -162.872932 3.5533 BFGS: 26 16:10:50 -163.492386 3.5115 BFGS: 27 16:10:50 -164.075521 3.4722 BFGS: 28 16:10:50 -164.631198 3.4345 BFGS: 29 16:10:51 -165.165539 3.3984 BFGS: 30 16:10:51 -165.682745 3.3639 BFGS: 31 16:10:51 -166.185935 3.3311 BFGS: 32 16:10:51 -166.677251 3.2998 BFGS: 33 16:10:51 -167.158256 3.2700 BFGS: 34 16:10:51 -167.630094 3.2415 BFGS: 35 16:10:51 -168.093602 3.2142 BFGS: 36 16:10:51 -168.549384 3.1880 BFGS: 37 16:10:51 -168.997878 3.1627 BFGS: 38 16:10:51 -169.439396 3.1382 BFGS: 39 16:10:51 -169.874162 3.1142 BFGS: 40 16:10:51 -170.302338 3.0906 BFGS: 41 16:10:51 -170.724048 3.0672 BFGS: 42 16:10:51 -171.139388 3.0438 BFGS: 43 16:10:51 -171.548438 3.0201 BFGS: 44 16:10:52 -171.951263 2.9961 BFGS: 45 16:10:52 -172.347923 2.9714 BFGS: 46 16:10:52 -172.738474 2.9459 BFGS: 47 16:10:52 -173.122967 2.9195 BFGS: 48 16:10:52 -173.501456 2.8990 BFGS: 49 16:10:52 -173.874080 2.9410 BFGS: 50 16:10:52 -174.240843 2.9806 BFGS: 51 16:10:52 -174.601750 3.0172 BFGS: 52 16:10:52 -174.956866 3.0503 BFGS: 53 16:10:52 -175.306251 3.0797 BFGS: 54 16:10:52 -175.649954 3.1049 BFGS: 55 16:10:52 -175.988014 3.1257 BFGS: 56 16:10:52 -176.320451 3.1420 BFGS: 57 16:10:52 -176.647273 3.1535 BFGS: 58 16:10:52 -176.968440 3.1602 BFGS: 59 16:10:53 -177.283914 3.1620 BFGS: 60 16:10:53 -177.593723 3.1589 BFGS: 61 16:10:53 -177.897857 3.1514 BFGS: 62 16:10:53 -178.196015 3.1385 BFGS: 63 16:10:53 -178.488205 3.1217 BFGS: 64 16:10:54 -178.774280 3.0993 BFGS: 65 16:10:54 -179.054160 3.0717 BFGS: 66 16:10:54 -179.328007 3.0588 BFGS: 67 16:10:54 -179.595500 3.0221 BFGS: 68 16:10:54 -179.856476 2.9833 BFGS: 69 16:10:54 -180.110868 2.9388 BFGS: 70 16:10:54 -180.358446 2.8895 BFGS: 71 16:10:55 -180.599019 2.8369 BFGS: 72 16:10:55 -180.832459 2.7795 BFGS: 73 16:10:55 -181.058690 2.7191 BFGS: 74 16:10:55 -181.277598 2.6541 BFGS: 75 16:10:55 -181.489147 2.5807 BFGS: 76 16:10:56 -181.693230 2.5087 BFGS: 77 16:10:56 -181.889825 2.4343 BFGS: 78 16:10:56 -182.078902 2.3531 BFGS: 79 16:10:56 -182.260501 2.2719 BFGS: 80 16:10:56 -182.434587 2.1867 BFGS: 81 16:10:56 -182.601230 2.0997 BFGS: 82 16:10:57 -182.760466 2.0081 BFGS: 83 16:10:57 -182.912409 1.9160 BFGS: 84 16:10:57 -183.057130 1.8175 BFGS: 85 16:10:57 -183.194846 1.7212 BFGS: 86 16:10:58 -183.325615 1.6152 BFGS: 87 16:10:58 -183.449760 1.5190 BFGS: 88 16:10:58 -183.567306 1.4004 BFGS: 89 16:10:59 -183.678739 1.3148 BFGS: 90 16:10:59 -183.783876 1.1755 BFGS: 91 16:11:00 -183.883633 1.1040 BFGS: 92 16:11:00 -183.977702 0.9558 BFGS: 93 16:11:00 -184.066908 0.8674 BFGS: 94 16:11:01 -184.151416 0.7665 BFGS: 95 16:11:01 -184.231932 0.7776 BFGS: 96 16:11:01 -184.308863 0.7871 BFGS: 97 16:11:02 -184.382779 0.7944 BFGS: 98 16:11:02 -184.454135 0.7989 BFGS: 99 16:11:03 -184.523563 0.7999 BFGS: 100 16:11:03 -184.591518 0.7952 BFGS: 101 16:11:03 -184.658694 0.7835 BFGS: 102 16:11:04 -184.725729 0.7639 BFGS: 103 16:11:04 -184.793398 0.7345 BFGS: 104 16:11:05 -184.862699 0.7351 BFGS: 105 16:11:05 -184.935100 0.8026 BFGS: 106 16:11:05 -185.012068 0.8671 BFGS: 107 16:11:05 -185.096586 0.9273 BFGS: 108 16:11:06 -185.193571 0.9811 BFGS: 109 16:11:06 -185.309760 1.0235 BFGS: 110 16:11:06 -185.430967 1.0366 BFGS: 111 16:11:06 -185.565578 1.0123 BFGS: 112 16:11:06 -185.708425 0.9444 BFGS: 113 16:11:07 -185.827753 0.8549 BFGS: 114 16:11:07 -185.932803 0.7508 BFGS: 115 16:11:07 -186.025897 0.6389 BFGS: 116 16:11:08 -186.107791 0.5240 BFGS: 117 16:11:08 -186.179383 0.4105 BFGS: 118 16:11:08 -186.242383 0.4251 BFGS: 119 16:11:08 -186.299444 0.4968 BFGS: 120 16:11:09 -186.354008 0.5674 BFGS: 121 16:11:09 -186.409820 0.6367 BFGS: 122 16:11:09 -186.470106 0.7056 BFGS: 123 16:11:09 -186.536969 0.7748 BFGS: 124 16:11:10 -186.611176 0.8445 BFGS: 125 16:11:10 -186.692108 0.9164 BFGS: 126 16:11:10 -186.777857 0.9898 BFGS: 127 16:11:10 -186.861833 1.0686 BFGS: 128 16:11:11 -186.937788 1.1418 BFGS: 129 16:11:11 -187.152161 1.7709 BFGS: 130 16:11:11 -187.348917 2.2218 BFGS: 131 16:11:11 -187.541121 2.7457 BFGS: 132 16:11:11 -187.767741 3.3105 BFGS: 133 16:11:12 -188.186606 3.6303 BFGS: 134 16:11:12 -188.611765 4.0435 BFGS: 135 16:11:12 -189.096515 4.4713 BFGS: 136 16:11:12 -189.578525 4.9447 BFGS: 137 16:11:13 -190.064713 5.3097 BFGS: 138 16:11:13 -190.506246 5.5505 BFGS: 139 16:11:13 -190.882750 5.6631 BFGS: 140 16:11:13 -191.386245 6.0310 BFGS: 141 16:11:14 -191.941164 6.4126 BFGS: 142 16:11:14 -192.528920 6.7384 BFGS: 143 16:11:14 -193.155458 6.9785 BFGS: 144 16:11:14 -193.824975 7.0828 BFGS: 145 16:11:14 -194.531643 6.9825 BFGS: 146 16:11:14 -195.264479 6.6155 BFGS: 147 16:11:14 -195.992713 6.0376 BFGS: 148 16:11:14 -196.594804 5.3927 BFGS: 149 16:11:14 -197.192875 4.6538 BFGS: 150 16:11:14 -197.790063 3.8082 BFGS: 151 16:11:14 -198.388120 3.3423 BFGS: 152 16:11:14 -198.988602 3.3109 BFGS: 153 16:11:14 -199.593280 4.0153 BFGS: 154 16:11:14 -200.204628 5.7537 BFGS: 155 16:11:14 -200.818319 8.4010 BFGS: 156 16:11:15 -201.415665 11.5057 BFGS: 157 16:11:15 -202.046820 14.2861 BFGS: 158 16:11:15 -202.729606 17.7323 BFGS: 159 16:11:15 -203.511747 21.0743 BFGS: 160 16:11:15 -204.405595 24.0555 BFGS: 161 16:11:15 -205.342696 26.5101 BFGS: 162 16:11:15 -206.288861 28.7793 BFGS: 163 16:11:15 -207.225717 30.9029 BFGS: 164 16:11:15 -208.181042 32.8376 BFGS: 165 16:11:15 -209.004796 34.4182 BFGS: 166 16:11:15 -209.748966 35.7002 BFGS: 167 16:11:16 -210.345230 36.8215 BFGS: 168 16:11:16 -211.061692 37.7413 BFGS: 169 16:11:16 -211.421233 38.5821 BFGS: 170 16:11:16 -212.253150 39.1251 BFGS: 171 16:11:16 -213.059603 38.5803 BFGS: 172 16:11:16 -214.674672 39.6772 BFGS: 173 16:11:16 -216.055449 41.3625 BFGS: 174 16:11:16 -217.653179 40.0638 BFGS: 175 16:11:16 -219.004870 38.6471 BFGS: 176 16:11:16 -221.226495 35.0868 BFGS: 177 16:11:16 -223.514645 31.3652 BFGS: 178 16:11:16 -225.811950 27.5716 BFGS: 179 16:11:16 -228.080146 23.8177 BFGS: 180 16:11:16 -230.129440 20.4423 BFGS: 181 16:11:16 -231.686689 18.8025 BFGS: 182 16:11:17 -232.921299 18.2675 BFGS: 183 16:11:17 -233.988754 18.0451 BFGS: 184 16:11:17 -234.984700 17.9716 BFGS: 185 16:11:17 -235.951789 17.9702 BFGS: 186 16:11:17 -236.920420 18.0280 BFGS: 187 16:11:17 -237.890120 18.1357 BFGS: 188 16:11:17 -238.877958 18.2870 BFGS: 189 16:11:17 -239.877481 18.4868 BFGS: 190 16:11:17 -240.883394 18.7357 BFGS: 191 16:11:17 -241.897582 19.0282 BFGS: 192 16:11:17 -242.920949 19.3465 BFGS: 193 16:11:17 -243.952403 19.6623 BFGS: 194 16:11:17 -244.993846 19.9426 BFGS: 195 16:11:17 -246.036837 20.1486 BFGS: 196 16:11:17 -247.077228 20.2476 BFGS: 197 16:11:17 -248.110417 20.2289 BFGS: 198 16:11:17 -249.126855 20.0971 BFGS: 199 16:11:18 -250.122654 20.2052 BFGS: 200 16:11:18 -251.099100 20.8410 BFGS: 201 16:11:18 -252.057141 21.3902 BFGS: 202 16:11:18 -253.010782 21.8767 BFGS: 203 16:11:18 -253.953107 22.2508 BFGS: 204 16:11:18 -254.908179 22.5923 BFGS: 205 16:11:18 -255.851535 22.7678 BFGS: 206 16:11:18 -256.823149 22.9629 BFGS: 207 16:11:18 -257.746334 22.8822 BFGS: 208 16:11:18 -258.735255 23.0176 BFGS: 209 16:11:18 -259.586987 22.7029 BFGS: 210 16:11:18 -260.588128 22.8669 BFGS: 211 16:11:18 -261.426055 22.6030 BFGS: 212 16:11:18 -262.393388 22.5745 BFGS: 213 16:11:18 -263.333276 22.4849 BFGS: 214 16:11:18 -264.342568 22.3961 BFGS: 215 16:11:18 -265.373137 22.2975 BFGS: 216 16:11:18 -266.347811 22.0201 BFGS: 217 16:11:18 -267.319406 21.8299 BFGS: 218 16:11:18 -268.214420 21.5956 BFGS: 219 16:11:18 -269.209624 21.4639 BFGS: 220 16:11:18 -270.174916 21.7110 BFGS: 221 16:11:18 -271.174840 21.8291 BFGS: 222 16:11:19 -272.165146 22.0943 BFGS: 223 16:11:19 -273.134252 22.1369 BFGS: 224 16:11:19 -274.062391 22.5277 BFGS: 225 16:11:19 -275.047950 22.6178 BFGS: 226 16:11:19 -276.095248 22.8939 BFGS: 227 16:11:19 -277.199768 22.9654 BFGS: 228 16:11:19 -278.262427 23.0057 BFGS: 229 16:11:19 -279.349215 22.8637 BFGS: 230 16:11:19 -280.402370 22.6286 BFGS: 231 16:11:19 -281.497193 22.2430 BFGS: 232 16:11:19 -282.579598 21.8007 BFGS: 233 16:11:19 -283.704971 21.2733 BFGS: 234 16:11:19 -284.805392 20.7707 BFGS: 235 16:11:19 -285.944193 20.1546 BFGS: 236 16:11:19 -287.045846 19.7252 BFGS: 237 16:11:19 -288.203420 19.0078 BFGS: 238 16:11:19 -289.314759 18.6222 BFGS: 239 16:11:19 -290.421552 17.9609 BFGS: 240 16:11:19 -291.543917 17.4562 BFGS: 241 16:11:19 -292.666776 16.8883 BFGS: 242 16:11:19 -293.769229 16.3703 BFGS: 243 16:11:19 -294.904797 15.8391 BFGS: 244 16:11:19 -296.006485 15.3264 BFGS: 245 16:11:19 -297.171242 14.8274 BFGS: 246 16:11:19 -298.295791 14.3332 BFGS: 247 16:11:19 -299.505650 13.8615 BFGS: 248 16:11:19 -300.684176 13.3895 BFGS: 249 16:11:19 -301.940976 12.9808 BFGS: 250 16:11:20 -303.149885 12.5826 BFGS: 251 16:11:20 -304.378560 12.2229 BFGS: 252 16:11:20 -305.615989 11.8993 BFGS: 253 16:11:20 -306.853895 11.6109 BFGS: 254 16:11:20 -308.087469 11.3546 BFGS: 255 16:11:20 -309.304247 11.1300 BFGS: 256 16:11:20 -310.503316 10.9321 BFGS: 257 16:11:20 -311.676478 10.7618 BFGS: 258 16:11:20 -312.825046 10.6136 BFGS: 259 16:11:20 -313.945236 10.4889 BFGS: 260 16:11:20 -315.042170 10.3840 BFGS: 261 16:11:20 -316.108545 10.2941 BFGS: 262 16:11:20 -317.158240 10.2220 BFGS: 263 16:11:20 -318.177362 10.3227 BFGS: 264 16:11:20 -319.191097 10.6179 BFGS: 265 16:11:20 -320.166926 10.6838 BFGS: 266 16:11:20 -321.150777 10.9757 BFGS: 267 16:11:20 -322.107816 11.0859 BFGS: 268 16:11:20 -323.061825 11.2786 BFGS: 269 16:11:20 -324.005411 11.4118 BFGS: 270 16:11:20 -324.945259 11.5625 BFGS: 271 16:11:20 -325.881558 11.6865 BFGS: 272 16:11:20 -326.816600 11.8119 BFGS: 273 16:11:20 -327.752533 11.9189 BFGS: 274 16:11:20 -328.690175 12.0229 BFGS: 275 16:11:21 -329.631962 12.1095 BFGS: 276 16:11:21 -330.577489 12.1973 BFGS: 277 16:11:21 -331.528248 12.2647 BFGS: 278 16:11:21 -332.485835 12.3337 BFGS: 279 16:11:21 -333.450353 12.3792 BFGS: 280 16:11:21 -334.420715 12.4285 BFGS: 281 16:11:21 -335.399306 12.4494 BFGS: 282 16:11:21 -336.387233 12.4769 BFGS: 283 16:11:21 -337.384377 12.4694 BFGS: 284 16:11:21 -338.391153 12.4774 BFGS: 285 16:11:21 -339.405901 12.4246 BFGS: 286 16:11:21 -340.427570 12.4206 BFGS: 287 16:11:21 -341.459237 12.2965 BFGS: 288 16:11:21 -342.497287 12.3066 BFGS: 289 16:11:21 -343.542522 12.2092 BFGS: 290 16:11:21 -344.589544 12.1526 BFGS: 291 16:11:21 -345.638762 11.9720 BFGS: 292 16:11:21 -346.680764 11.8077 BFGS: 293 16:11:21 -347.711718 11.5188 BFGS: 294 16:11:22 -348.716850 11.2147 BFGS: 295 16:11:22 -349.683572 10.7810 BFGS: 296 16:11:22 -350.605100 10.3239 BFGS: 297 16:11:22 -351.474051 9.7371 BFGS: 298 16:11:22 -352.303748 9.1394 BFGS: 299 16:11:22 -353.085883 8.4228 BFGS: 300 16:11:22 -353.841352 7.7375 BFGS: 301 16:11:22 -354.555494 6.9413 BFGS: 302 16:11:22 -355.251700 6.2230 BFGS: 303 16:11:22 -355.912449 5.8163 BFGS: 304 16:11:22 -356.556541 5.8071 BFGS: 305 16:11:22 -357.173312 5.8075 BFGS: 306 16:11:23 -357.774303 5.8171 BFGS: 307 16:11:23 -358.356277 5.8323 BFGS: 308 16:11:23 -358.923406 5.8582 BFGS: 309 16:11:23 -359.474731 5.8881 BFGS: 310 16:11:23 -360.015632 5.9257 BFGS: 311 16:11:23 -360.544421 5.9700 BFGS: 312 16:11:23 -361.066900 6.0225 BFGS: 313 16:11:23 -361.578778 6.0833 BFGS: 314 16:11:23 -362.088002 6.1522 BFGS: 315 16:11:23 -362.587073 6.2267 BFGS: 316 16:11:23 -363.087426 6.3137 BFGS: 317 16:11:24 -363.576310 6.3976 BFGS: 318 16:11:24 -364.071590 6.5051 BFGS: 319 16:11:24 -364.554787 6.5962 BFGS: 320 16:11:24 -365.045387 6.7175 BFGS: 321 16:11:24 -365.529187 6.8200 BFGS: 322 16:11:25 -366.017001 6.9458 BFGS: 323 16:11:25 -366.503274 7.0588 BFGS: 324 16:11:25 -366.992581 7.1865 BFGS: 325 16:11:25 -367.482964 7.3053 BFGS: 326 16:11:26 -367.976294 7.4334 BFGS: 327 16:11:26 -368.471634 7.5564 BFGS: 328 16:11:26 -368.969086 7.6825 BFGS: 329 16:11:27 -369.468979 7.8251 BFGS: 330 16:11:27 -369.970551 8.0131 BFGS: 331 16:11:27 -370.473923 8.1843 BFGS: 332 16:11:27 -370.978219 8.3421 BFGS: 333 16:11:28 -371.484382 8.4839 BFGS: 334 16:11:28 -371.991633 8.6109 BFGS: 335 16:11:28 -372.499581 8.7235 BFGS: 336 16:11:29 -373.007946 8.8216 BFGS: 337 16:11:29 -373.517088 8.9039 BFGS: 338 16:11:29 -374.024211 8.9739 BFGS: 339 16:11:30 -374.531992 9.0279 BFGS: 340 16:11:30 -375.038826 9.0675 BFGS: 341 16:11:30 -375.544202 9.0948 BFGS: 342 16:11:30 -376.047072 9.1081 BFGS: 343 16:11:31 -376.547244 9.1367 BFGS: 344 16:11:31 -377.042347 9.1826 BFGS: 345 16:11:31 -377.531685 9.2177 BFGS: 346 16:11:32 -378.012804 9.2456 BFGS: 347 16:11:32 -378.484518 9.2633 BFGS: 348 16:11:32 -378.944809 9.2734 BFGS: 349 16:11:33 -379.392776 9.2744 BFGS: 350 16:11:33 -379.826994 9.2697 BFGS: 351 16:11:33 -380.249320 9.2579 BFGS: 352 16:11:33 -380.660134 9.2422 BFGS: 353 16:11:33 -381.061470 9.2204 BFGS: 354 16:11:34 -381.455542 9.1974 BFGS: 355 16:11:34 -381.843851 9.1699 BFGS: 356 16:11:34 -382.226611 9.1415 BFGS: 357 16:11:34 -382.605493 9.1112 BFGS: 358 16:11:35 -382.980556 9.0791 BFGS: 359 16:11:35 -383.352398 9.0465 BFGS: 360 16:11:35 -383.719972 9.0125 BFGS: 361 16:11:35 -384.085682 8.9786 BFGS: 362 16:11:35 -384.448222 8.9435 BFGS: 363 16:11:35 -384.808805 8.9094 BFGS: 364 16:11:35 -385.166911 8.8754 BFGS: 365 16:11:35 -385.522267 8.8405 BFGS: 366 16:11:35 -385.875588 8.8046 BFGS: 367 16:11:36 -386.226915 8.7693 BFGS: 368 16:11:36 -386.575903 8.7325 BFGS: 369 16:11:36 -386.922770 8.6972 BFGS: 370 16:11:36 -387.267206 8.6609 BFGS: 371 16:11:36 -387.609827 8.6557 BFGS: 372 16:11:36 -387.950306 8.6813 BFGS: 373 16:11:36 -388.289061 8.7055 BFGS: 374 16:11:36 -388.626564 8.7271 BFGS: 375 16:11:36 -388.961750 8.7489 BFGS: 376 16:11:36 -389.294809 8.7701 BFGS: 377 16:11:36 -389.625279 8.7908 BFGS: 378 16:11:36 -389.954064 8.8072 BFGS: 379 16:11:36 -390.280628 8.8277 BFGS: 380 16:11:37 -390.606050 8.8459 BFGS: 381 16:11:37 -390.930262 8.8631 BFGS: 382 16:11:37 -391.253131 8.8792 BFGS: 383 16:11:37 -391.574810 8.8944 BFGS: 384 16:11:37 -391.895403 8.9088 BFGS: 385 16:11:37 -392.214660 8.9228 BFGS: 386 16:11:37 -392.532656 8.9353 BFGS: 387 16:11:38 -392.849670 8.9475 BFGS: 388 16:11:38 -393.165306 8.9589 BFGS: 389 16:11:38 -393.479282 8.9684 BFGS: 390 16:11:39 -393.792570 8.9799 BFGS: 391 16:11:39 -394.105458 8.9897 BFGS: 392 16:11:39 -394.418079 8.9985 BFGS: 393 16:11:39 -394.730469 9.0065 BFGS: 394 16:11:39 -395.042352 9.0136 BFGS: 395 16:11:40 -395.354058 9.0207 BFGS: 396 16:11:40 -395.666021 9.0269 BFGS: 397 16:11:41 -395.978132 9.0325 BFGS: 398 16:11:41 -396.290757 9.0328 BFGS: 399 16:11:41 -396.603023 9.0390 BFGS: 400 16:11:41 -396.916345 9.0428 BFGS: 401 16:11:41 -397.230091 9.0466 BFGS: 402 16:11:41 -397.545084 9.0493 BFGS: 403 16:11:42 -397.862135 9.0513 BFGS: 404 16:11:42 -398.181957 9.0520 BFGS: 405 16:11:42 -398.503588 9.0536 BFGS: 406 16:11:43 -398.828816 9.0521 BFGS: 407 16:11:43 -399.156700 9.0524 BFGS: 408 16:11:43 -399.487866 9.0522 BFGS: 409 16:11:43 -399.820295 9.0538 BFGS: 410 16:11:43 -400.156283 9.0554 BFGS: 411 16:11:43 -400.494344 9.0571 BFGS: 412 16:11:44 -400.832685 9.0606 BFGS: 413 16:11:44 -401.173326 9.0636 BFGS: 414 16:11:44 -401.514575 9.0681 BFGS: 415 16:11:44 -401.856745 9.0725 BFGS: 416 16:11:44 -402.198927 9.0780 BFGS: 417 16:11:45 -402.541022 9.0842 BFGS: 418 16:11:45 -402.882659 9.0914 BFGS: 419 16:11:45 -403.223802 9.0994 BFGS: 420 16:11:45 -403.563934 9.1082 BFGS: 421 16:11:45 -403.903276 9.1177 BFGS: 422 16:11:45 -404.240717 9.1289 BFGS: 423 16:11:46 -404.578099 9.1390 BFGS: 424 16:11:46 -404.915115 9.1492 BFGS: 425 16:11:46 -405.249968 9.1611 BFGS: 426 16:11:46 -405.584581 9.1712 BFGS: 427 16:11:46 -405.918201 9.1815 BFGS: 428 16:11:46 -406.252317 9.1899 BFGS: 429 16:11:47 -406.586146 9.1980 BFGS: 430 16:11:47 -406.920128 9.2043 BFGS: 431 16:11:47 -407.252981 9.2106 BFGS: 432 16:11:47 -407.585396 9.2155 BFGS: 433 16:11:47 -407.917560 9.2184 BFGS: 434 16:11:47 -408.249437 9.2196 BFGS: 435 16:11:47 -408.580662 9.2195 BFGS: 436 16:11:48 -408.909741 9.2180 BFGS: 437 16:11:48 -409.238502 9.2143 BFGS: 438 16:11:48 -409.566844 9.2082 BFGS: 439 16:11:48 -409.894367 9.2000 BFGS: 440 16:11:48 -410.220332 9.1902 BFGS: 441 16:11:48 -410.545926 9.1780 BFGS: 442 16:11:49 -410.870415 9.1643 BFGS: 443 16:11:49 -411.192734 9.1486 BFGS: 444 16:11:49 -411.514979 9.1299 BFGS: 445 16:11:49 -411.836775 9.1111 BFGS: 446 16:11:49 -412.158247 9.0901 BFGS: 447 16:11:50 -412.478789 9.0669 BFGS: 448 16:11:50 -412.800635 9.0421 BFGS: 449 16:11:50 -413.124102 9.0154 BFGS: 450 16:11:50 -413.449847 8.9880 BFGS: 451 16:11:50 -413.778097 8.9595 BFGS: 452 16:11:50 -414.109374 8.9305 BFGS: 453 16:11:50 -414.444645 8.9002 BFGS: 454 16:11:50 -414.784603 8.8701 BFGS: 455 16:11:50 -415.130365 8.8390 BFGS: 456 16:11:50 -415.479258 8.8096 BFGS: 457 16:11:50 -415.837006 8.7782 BFGS: 458 16:11:50 -416.201649 8.7505 BFGS: 459 16:11:50 -416.579923 8.7212 BFGS: 460 16:11:51 -416.969409 8.6961 BFGS: 461 16:11:51 -417.379885 8.6702 BFGS: 462 16:11:51 -417.803240 8.6505 BFGS: 463 16:11:51 -418.253653 8.6221 BFGS: 464 16:11:51 -418.706328 8.5925 BFGS: 465 16:11:51 -419.174981 8.5488 BFGS: 466 16:11:51 -419.633063 8.5078 BFGS: 467 16:11:51 -420.099256 8.4571 BFGS: 468 16:11:51 -420.553935 8.4064 BFGS: 469 16:11:52 -421.012661 8.3507 BFGS: 470 16:11:52 -421.460370 8.2957 BFGS: 471 16:11:52 -421.910756 8.2347 BFGS: 472 16:11:52 -422.349959 8.1723 BFGS: 473 16:11:52 -422.793301 8.1022 BFGS: 474 16:11:52 -423.224717 8.0339 BFGS: 475 16:11:52 -423.661966 7.9627 BFGS: 476 16:11:53 -424.088454 7.8870 BFGS: 477 16:11:53 -424.520004 7.8090 BFGS: 478 16:11:53 -424.944170 7.7262 BFGS: 479 16:11:53 -425.370694 7.6401 BFGS: 480 16:11:53 -425.795292 7.5513 BFGS: 481 16:11:53 -426.220121 7.4607 BFGS: 482 16:11:53 -426.648053 7.3673 BFGS: 483 16:11:54 -427.076147 7.2679 BFGS: 484 16:11:54 -427.509959 7.1698 BFGS: 485 16:11:54 -427.943102 7.0654 BFGS: 486 16:11:54 -428.383379 7.0039 BFGS: 487 16:11:54 -428.824817 7.0392 BFGS: 488 16:11:54 -429.271617 7.0766 BFGS: 489 16:11:55 -429.720520 7.1139 BFGS: 490 16:11:55 -430.172187 7.1517 BFGS: 491 16:11:55 -430.625518 7.1896 BFGS: 492 16:11:55 -431.077004 7.2270 BFGS: 493 16:11:55 -431.527557 7.2631 BFGS: 494 16:11:56 -431.970484 7.2974 BFGS: 495 16:11:56 -432.408455 7.3293 BFGS: 496 16:11:56 -432.833671 7.3583 BFGS: 497 16:11:56 -433.253838 7.3858 BFGS: 498 16:11:57 -433.665319 7.4134 BFGS: 499 16:11:57 -434.077651 7.4431 BFGS: 500 16:11:57 -434.492370 7.4775 BFGS: 501 16:11:57 -434.919892 7.5225 BFGS: 502 16:11:58 -435.348787 7.5687 BFGS: 503 16:11:58 -435.789802 7.6280 BFGS: 504 16:11:58 -436.236091 7.6956 BFGS: 505 16:11:58 -436.693339 7.7740 BFGS: 506 16:11:59 -437.155915 7.8620 BFGS: 507 16:11:59 -437.625532 7.9613 BFGS: 508 16:11:59 -438.099437 8.0705 BFGS: 509 16:12:00 -438.581057 8.1931 BFGS: 510 16:12:00 -439.067319 8.3231 BFGS: 511 16:12:00 -439.558194 8.4702 BFGS: 512 16:12:01 -440.055355 8.6296 BFGS: 513 16:12:01 -440.552705 8.8026 BFGS: 514 16:12:01 -441.054560 8.9888 BFGS: 515 16:12:02 -441.559162 9.1907 BFGS: 516 16:12:02 -442.069145 9.4085 BFGS: 517 16:12:02 -442.582530 9.6428 BFGS: 518 16:12:03 -443.100480 9.8928 BFGS: 519 16:12:03 -443.628817 10.1604 BFGS: 520 16:12:03 -444.171046 10.4413 BFGS: 521 16:12:03 -444.732727 10.7337 BFGS: 522 16:12:03 -445.321274 11.0276 BFGS: 523 16:12:04 -445.944077 11.3136 BFGS: 524 16:12:04 -446.600989 11.5869 BFGS: 525 16:12:04 -447.270381 11.8679 BFGS: 526 16:12:04 -447.966899 12.1211 BFGS: 527 16:12:05 -448.683342 12.3234 BFGS: 528 16:12:05 -449.483145 12.4042 BFGS: 529 16:12:05 -450.324693 12.3525 BFGS: 530 16:12:06 -451.359358 12.0582 BFGS: 531 16:12:06 -452.410115 11.7512 BFGS: 532 16:12:06 -453.702479 11.4090 BFGS: 533 16:12:07 -455.034904 11.1457 BFGS: 534 16:12:07 -456.260581 11.0114 BFGS: 535 16:12:07 -457.499085 10.6977 BFGS: 536 16:12:07 -458.675699 10.5161 BFGS: 537 16:12:07 -459.863349 10.0902 BFGS: 538 16:12:08 -461.009799 9.7954 BFGS: 539 16:12:08 -462.162805 9.2930 BFGS: 540 16:12:08 -463.286916 8.9114 BFGS: 541 16:12:08 -464.415322 8.3323 BFGS: 542 16:12:08 -465.512616 7.9151 BFGS: 543 16:12:08 -466.611047 7.2758 BFGS: 544 16:12:08 -467.664954 6.8378 BFGS: 545 16:12:09 -468.709792 6.1996 BFGS: 546 16:12:09 -469.709695 5.7505 BFGS: 547 16:12:09 -470.710598 5.1391 BFGS: 548 16:12:09 -471.693275 4.6598 BFGS: 549 16:12:09 -472.690902 4.7425 BFGS: 550 16:12:09 -473.675828 5.0024 BFGS: 551 16:12:10 -474.660876 5.1311 BFGS: 552 16:12:10 -475.626320 5.2346 BFGS: 553 16:12:10 -476.576162 5.1597 BFGS: 554 16:12:10 -477.500355 5.1044 BFGS: 555 16:12:10 -478.400284 4.9139 BFGS: 556 16:12:10 -479.274726 5.3057 BFGS: 557 16:12:10 -480.123610 5.5328 BFGS: 558 16:12:11 -480.952739 5.8328 BFGS: 559 16:12:11 -481.755826 5.9495 BFGS: 560 16:12:11 -482.543781 6.1371 BFGS: 561 16:12:11 -483.303726 6.1513 BFGS: 562 16:12:11 -484.050671 6.2322 BFGS: 563 16:12:11 -484.765043 6.1809 BFGS: 564 16:12:11 -485.468569 6.1578 BFGS: 565 16:12:11 -486.136168 6.0635 BFGS: 566 16:12:12 -486.793355 5.9560 BFGS: 567 16:12:12 -487.417246 5.8311 BFGS: 568 16:12:12 -488.027710 5.6652 BFGS: 569 16:12:12 -488.608064 5.5008 BFGS: 570 16:12:12 -489.172290 5.2968 BFGS: 571 16:12:12 -489.708946 5.0947 BFGS: 572 16:12:12 -490.225905 4.8587 BFGS: 573 16:12:12 -490.716022 4.6243 BFGS: 574 16:12:13 -491.183226 4.3589 BFGS: 575 16:12:13 -491.623916 4.0931 BFGS: 576 16:12:13 -492.039090 3.8055 BFGS: 577 16:12:13 -492.428219 3.5103 BFGS: 578 16:12:13 -492.792603 3.2025 BFGS: 579 16:12:13 -493.132218 3.0606 BFGS: 580 16:12:13 -493.449186 3.0305 BFGS: 581 16:12:14 -493.744359 2.9943 BFGS: 582 16:12:14 -494.020793 2.9477 BFGS: 583 16:12:14 -494.280370 2.8949 BFGS: 584 16:12:14 -494.525980 2.8396 BFGS: 585 16:12:14 -494.759609 2.7788 BFGS: 586 16:12:14 -494.983290 2.7123 BFGS: 587 16:12:14 -495.199729 2.6460 BFGS: 588 16:12:14 -495.409714 2.5750 BFGS: 589 16:12:15 -495.615186 2.5031 BFGS: 590 16:12:15 -495.816355 2.4290 BFGS: 591 16:12:15 -496.014360 2.3545 BFGS: 592 16:12:15 -496.209204 2.3306 BFGS: 593 16:12:15 -496.401618 2.5041 BFGS: 594 16:12:15 -496.591358 2.6742 BFGS: 595 16:12:15 -496.778957 2.8331 BFGS: 596 16:12:15 -496.963819 2.9824 BFGS: 597 16:12:15 -497.146738 3.1215 BFGS: 598 16:12:15 -497.327227 3.2474 BFGS: 599 16:12:16 -497.505728 3.3616 BFGS: 600 16:12:16 -497.682161 3.4625 BFGS: 601 16:12:16 -497.857033 3.5523 BFGS: 602 16:12:16 -498.030517 3.6294 BFGS: 603 16:12:16 -498.203286 3.6952 BFGS: 604 16:12:16 -498.375450 3.7495 BFGS: 605 16:12:16 -498.547630 3.7936 BFGS: 606 16:12:16 -498.720169 3.8269 BFGS: 607 16:12:16 -498.893530 3.8504 BFGS: 608 16:12:16 -499.067886 3.8645 BFGS: 609 16:12:16 -499.243680 3.8703 BFGS: 610 16:12:17 -499.421018 3.8662 BFGS: 611 16:12:17 -499.600669 3.8587 BFGS: 612 16:12:17 -499.781662 3.8374 BFGS: 613 16:12:17 -499.965141 3.8097 BFGS: 614 16:12:17 -500.151068 3.7741 BFGS: 615 16:12:17 -500.339885 3.7294 BFGS: 616 16:12:17 -500.531417 3.6756 BFGS: 617 16:12:17 -500.726355 3.6100 BFGS: 618 16:12:17 -500.924811 3.5378 BFGS: 619 16:12:17 -501.127040 3.4438 BFGS: 620 16:12:17 -501.333630 3.3506 BFGS: 621 16:12:17 -501.545177 3.3698 BFGS: 622 16:12:18 -501.762193 3.3290 BFGS: 623 16:12:18 -501.985503 3.3476 BFGS: 624 16:12:18 -502.215634 3.3974 BFGS: 625 16:12:18 -502.453336 3.4856 BFGS: 626 16:12:18 -502.698866 3.5747 BFGS: 627 16:12:18 -502.954307 3.6502 BFGS: 628 16:12:18 -503.218602 3.7223 BFGS: 629 16:12:18 -503.493962 3.7786 BFGS: 630 16:12:18 -503.779905 3.8270 BFGS: 631 16:12:18 -504.077285 3.8561 BFGS: 632 16:12:18 -504.384882 3.8738 BFGS: 633 16:12:19 -504.703220 3.8714 BFGS: 634 16:12:19 -505.031650 3.8558 BFGS: 635 16:12:19 -505.370163 3.8209 BFGS: 636 16:12:19 -505.717760 3.7691 BFGS: 637 16:12:19 -506.075686 3.6976 BFGS: 638 16:12:19 -506.444288 3.8198 BFGS: 639 16:12:19 -506.830662 3.9923 BFGS: 640 16:12:19 -507.234719 4.1154 BFGS: 641 16:12:20 -507.657057 4.2997 BFGS: 642 16:12:20 -508.089686 4.4018 BFGS: 643 16:12:20 -508.523572 4.5657 BFGS: 644 16:12:20 -508.982859 4.6297 BFGS: 645 16:12:20 -509.431931 4.7357 BFGS: 646 16:12:21 -509.880268 4.7292 BFGS: 647 16:12:21 -510.299042 4.6537 BFGS: 648 16:12:21 -510.721095 4.5702 BFGS: 649 16:12:22 -511.104215 4.4363 BFGS: 650 16:12:22 -511.479617 4.7587 BFGS: 651 16:12:22 -511.828240 4.8856 BFGS: 652 16:12:22 -512.213597 5.1652 BFGS: 653 16:12:23 -512.600793 5.2824 BFGS: 654 16:12:23 -513.014689 5.3869 BFGS: 655 16:12:23 -513.363487 5.4115 BFGS: 656 16:12:24 -513.697051 5.3677 BFGS: 657 16:12:24 -514.018974 5.3057 BFGS: 658 16:12:24 -514.342349 5.2023 BFGS: 659 16:12:24 -514.669889 5.0945 BFGS: 660 16:12:24 -515.006952 4.9937 BFGS: 661 16:12:25 -515.354673 4.9122 BFGS: 662 16:12:25 -515.715820 4.8079 BFGS: 663 16:12:25 -516.091341 4.7383 BFGS: 664 16:12:25 -516.484822 5.0529 BFGS: 665 16:12:26 -516.896056 5.3687 BFGS: 666 16:12:26 -517.326867 5.6911 BFGS: 667 16:12:26 -517.779714 6.0039 BFGS: 668 16:12:27 -518.235856 6.3148 BFGS: 669 16:12:27 -518.707406 6.5973 BFGS: 670 16:12:27 -519.203294 6.8995 BFGS: 671 16:12:27 -519.719418 7.1694 BFGS: 672 16:12:28 -520.259681 7.4279 BFGS: 673 16:12:28 -520.820987 7.6333 BFGS: 674 16:12:28 -521.406255 7.8124 BFGS: 675 16:12:28 -522.005286 7.9081 BFGS: 676 16:12:28 -522.613705 7.9741 BFGS: 677 16:12:28 -523.221180 7.9572 BFGS: 678 16:12:28 -523.829629 7.9436 BFGS: 679 16:12:29 -524.431890 7.8630 BFGS: 680 16:12:29 -525.034128 7.8150 BFGS: 681 16:12:29 -525.635518 7.6985 BFGS: 682 16:12:29 -526.249062 7.6032 BFGS: 683 16:12:30 -526.871068 7.4436 BFGS: 684 16:12:30 -527.513779 7.2826 BFGS: 685 16:12:30 -528.179963 7.0412 BFGS: 686 16:12:30 -528.892605 6.7833 BFGS: 687 16:12:30 -529.654961 6.4792 BFGS: 688 16:12:31 -530.513043 6.9245 BFGS: 689 16:12:31 -531.309002 7.2919 BFGS: 690 16:12:31 -532.134167 7.6968 BFGS: 691 16:12:31 -532.830219 7.9920 BFGS: 692 16:12:31 -533.642872 8.4116 BFGS: 693 16:12:32 -534.482305 8.7809 BFGS: 694 16:12:32 -535.335094 9.1598 BFGS: 695 16:12:32 -536.193658 9.4988 BFGS: 696 16:12:32 -537.030227 9.8122 BFGS: 697 16:12:33 -537.860059 10.0855 BFGS: 698 16:12:33 -538.675536 10.3373 BFGS: 699 16:12:33 -539.497375 10.5576 BFGS: 700 16:12:33 -540.296693 10.7564 BFGS: 701 16:12:33 -541.110838 10.9290 BFGS: 702 16:12:34 -541.905267 11.0862 BFGS: 703 16:12:34 -542.673102 11.2111 BFGS: 704 16:12:34 -543.467946 11.3336 BFGS: 705 16:12:34 -544.222427 11.4229 BFGS: 706 16:12:35 -545.023522 11.5112 BFGS: 707 16:12:35 -545.784395 11.5728 BFGS: 708 16:12:35 -546.596835 11.6247 BFGS: 709 16:12:35 -547.354699 11.6499 BFGS: 710 16:12:35 -548.165070 11.6621 BFGS: 711 16:12:35 -548.907962 11.6516 BFGS: 712 16:12:36 -549.691573 11.6248 BFGS: 713 16:12:36 -550.404516 11.5810 BFGS: 714 16:12:36 -551.143963 11.5228 BFGS: 715 16:12:36 -551.816513 11.4561 BFGS: 716 16:12:36 -552.501506 11.3732 BFGS: 717 16:12:36 -553.132757 11.2819 BFGS: 718 16:12:37 -553.765763 11.1823 BFGS: 719 16:12:37 -554.351217 11.0777 BFGS: 720 16:12:37 -554.929764 10.9728 BFGS: 721 16:12:37 -555.471789 10.8596 BFGS: 722 16:12:37 -556.000415 10.7425 BFGS: 723 16:12:37 -556.499060 10.6230 BFGS: 724 16:12:37 -556.984319 10.4998 BFGS: 725 16:12:38 -557.442293 10.3752 BFGS: 726 16:12:38 -557.884670 10.2459 BFGS: 727 16:12:38 -558.301545 10.1154 BFGS: 728 16:12:38 -558.702000 9.9785 BFGS: 729 16:12:38 -559.077998 9.8405 BFGS: 730 16:12:38 -559.437407 9.6977 BFGS: 731 16:12:38 -559.774164 9.5476 BFGS: 732 16:12:39 -560.095886 9.3916 BFGS: 733 16:12:39 -560.399735 9.2301 BFGS: 734 16:12:39 -560.694808 9.0601 BFGS: 735 16:12:39 -560.980886 8.8847 BFGS: 736 16:12:39 -561.273001 8.6985 BFGS: 737 16:12:39 -561.569673 8.5066 BFGS: 738 16:12:39 -561.900489 8.3019 BFGS: 739 16:12:40 -562.256522 8.0983 BFGS: 740 16:12:40 -562.554333 7.9709 BFGS: 741 16:12:40 -562.834541 7.8809 BFGS: 742 16:12:40 -563.098822 7.8474 BFGS: 743 16:12:40 -563.362537 7.8254 BFGS: 744 16:12:40 -563.617171 7.8340 BFGS: 745 16:12:40 -563.869045 7.8356 BFGS: 746 16:12:40 -564.109215 7.8475 BFGS: 747 16:12:40 -564.341194 7.8386 BFGS: 748 16:12:41 -564.560285 7.8237 BFGS: 749 16:12:41 -564.768180 7.7778 BFGS: 750 16:12:41 -564.966008 7.7154 BFGS: 751 16:12:41 -565.156090 7.6152 BFGS: 752 16:12:41 -565.345010 7.4929 BFGS: 753 16:12:41 -565.532507 7.3272 BFGS: 754 16:12:41 -565.738767 7.1376 BFGS: 755 16:12:41 -565.949591 6.9004 BFGS: 756 16:12:41 -566.171911 6.6287 BFGS: 757 16:12:42 -566.417677 6.2971 BFGS: 758 16:12:42 -566.668660 5.9324 BFGS: 759 16:12:42 -566.942260 5.5333 BFGS: 760 16:12:42 -567.207518 5.1234 BFGS: 761 16:12:42 -567.454946 4.7495 BFGS: 762 16:12:42 -567.690307 4.3886 BFGS: 763 16:12:42 -567.921343 4.0498 BFGS: 764 16:12:43 -568.151314 3.7148 BFGS: 765 16:12:43 -568.386434 3.3927 BFGS: 766 16:12:43 -568.628490 3.3288 BFGS: 767 16:12:43 -568.881175 3.3707 BFGS: 768 16:12:43 -569.121628 3.3849 BFGS: 769 16:12:43 -569.357116 3.4146 BFGS: 770 16:12:43 -569.584701 3.4237 BFGS: 771 16:12:44 -569.810558 3.4411 BFGS: 772 16:12:44 -570.030091 3.4390 BFGS: 773 16:12:44 -570.246815 3.4364 BFGS: 774 16:12:44 -570.457854 3.4180 BFGS: 775 16:12:44 -570.666571 3.3921 BFGS: 776 16:12:44 -570.866522 3.3595 BFGS: 777 16:12:44 -571.061428 3.3123 BFGS: 778 16:12:44 -571.240029 3.2660 BFGS: 779 16:12:45 -571.410874 3.2098 BFGS: 780 16:12:45 -571.567908 3.1555 BFGS: 781 16:12:45 -571.719368 3.0830 BFGS: 782 16:12:45 -571.860675 3.0261 BFGS: 783 16:12:45 -571.997818 2.9545 BFGS: 784 16:12:45 -572.127113 2.8960 BFGS: 785 16:12:45 -572.253287 2.8300 BFGS: 786 16:12:46 -572.373874 2.7739 BFGS: 787 16:12:46 -572.492098 2.7149 BFGS: 788 16:12:46 -572.606776 2.6668 BFGS: 789 16:12:46 -572.719711 2.6161 BFGS: 790 16:12:46 -572.829776 2.5709 BFGS: 791 16:12:46 -572.938625 2.5298 BFGS: 792 16:12:46 -573.045632 2.4940 BFGS: 793 16:12:47 -573.151730 2.4622 BFGS: 794 16:12:47 -573.256632 2.4350 BFGS: 795 16:12:47 -573.359445 2.4125 BFGS: 796 16:12:47 -573.460956 2.3947 BFGS: 797 16:12:47 -573.562508 2.3837 BFGS: 798 16:12:47 -573.663440 2.3752 BFGS: 799 16:12:48 -573.764425 2.4444 BFGS: 800 16:12:48 -573.864782 2.5053 BFGS: 801 16:12:48 -573.966173 2.5728 BFGS: 802 16:12:48 -574.067386 2.6264 BFGS: 803 16:12:48 -574.170080 2.6817 BFGS: 804 16:12:48 -574.272363 2.7281 BFGS: 805 16:12:49 -574.376210 2.7718 BFGS: 806 16:12:49 -574.480004 2.8112 BFGS: 807 16:12:49 -574.586078 2.8462 BFGS: 808 16:12:49 -574.692261 2.8813 BFGS: 809 16:12:49 -574.801271 2.8984 BFGS: 810 16:12:49 -574.911553 2.9285 BFGS: 811 16:12:50 -575.023861 2.9306 BFGS: 812 16:12:50 -575.139619 2.9563 BFGS: 813 16:12:50 -575.257931 2.9442 BFGS: 814 16:12:50 -575.381319 2.9659 BFGS: 815 16:12:50 -575.507260 2.9381 BFGS: 816 16:12:50 -575.642166 2.9596 BFGS: 817 16:12:50 -575.777801 2.9159 BFGS: 818 16:12:50 -575.931860 2.9312 BFGS: 819 16:12:50 -576.078421 2.8895 BFGS: 820 16:12:50 -576.261128 2.8633 BFGS: 821 16:12:51 -576.428264 2.8483 BFGS: 822 16:12:51 -576.634458 2.7499 BFGS: 823 16:12:51 -576.844718 2.7719 BFGS: 824 16:12:51 -577.094519 2.8032 BFGS: 825 16:12:51 -577.327625 2.8347 BFGS: 826 16:12:51 -577.611605 2.8456 BFGS: 827 16:12:51 -577.871387 2.8587 BFGS: 828 16:12:51 -578.178634 2.8479 BFGS: 829 16:12:51 -578.460149 2.8366 BFGS: 830 16:12:51 -578.775472 2.8031 BFGS: 831 16:12:51 -579.066929 2.7679 BFGS: 832 16:12:52 -579.383998 2.7099 BFGS: 833 16:12:52 -579.676447 2.6527 BFGS: 834 16:12:52 -579.989453 2.6277 BFGS: 835 16:12:52 -580.278211 2.6471 BFGS: 836 16:12:52 -580.572844 2.6871 BFGS: 837 16:12:52 -580.848021 2.7011 BFGS: 838 16:12:52 -581.121700 2.7362 BFGS: 839 16:12:52 -581.381332 2.7536 BFGS: 840 16:12:52 -581.645672 2.7844 BFGS: 841 16:12:53 -581.896690 2.8743 BFGS: 842 16:12:53 -582.158537 2.9479 BFGS: 843 16:12:53 -582.407420 3.0265 BFGS: 844 16:12:53 -582.673540 3.0738 BFGS: 845 16:12:53 -582.924486 3.1317 BFGS: 846 16:12:53 -583.197164 3.1503 BFGS: 847 16:12:53 -583.455012 3.1795 BFGS: 848 16:12:53 -583.735447 3.1635 BFGS: 849 16:12:53 -584.000031 3.1620 BFGS: 850 16:12:54 -584.287046 3.1064 BFGS: 851 16:12:54 -584.555359 3.0701 BFGS: 852 16:12:54 -584.845629 2.9716 BFGS: 853 16:12:54 -585.113201 2.9586 BFGS: 854 16:12:54 -585.400276 2.9725 BFGS: 855 16:12:54 -585.660695 2.9469 BFGS: 856 16:12:54 -585.938422 2.9466 BFGS: 857 16:12:54 -586.189457 2.8978 BFGS: 858 16:12:54 -586.455878 2.8652 BFGS: 859 16:12:55 -586.677571 2.7935 BFGS: 860 16:12:55 -586.900058 2.7352 BFGS: 861 16:12:55 -587.096420 2.6306 BFGS: 862 16:12:55 -587.286523 2.5572 BFGS: 863 16:12:55 -587.464886 2.4753 BFGS: 864 16:12:55 -587.636034 2.4580 BFGS: 865 16:12:55 -587.799141 2.3927 BFGS: 866 16:12:55 -587.955151 2.3610 BFGS: 867 16:12:56 -588.103763 2.3044 BFGS: 868 16:12:56 -588.247000 2.2698 BFGS: 869 16:12:56 -588.383142 2.2282 BFGS: 870 16:12:56 -588.513648 2.2027 BFGS: 871 16:12:56 -588.637149 2.1773 BFGS: 872 16:12:56 -588.755438 2.1639 BFGS: 873 16:12:56 -588.868126 2.1518 BFGS: 874 16:12:56 -588.975876 2.1535 BFGS: 875 16:12:56 -589.078584 2.1579 BFGS: 876 16:12:57 -589.176581 2.1718 BFGS: 877 16:12:57 -589.270229 2.1877 BFGS: 878 16:12:57 -589.359137 2.2118 BFGS: 879 16:12:57 -589.443707 2.2375 BFGS: 880 16:12:57 -589.523913 2.2677 BFGS: 881 16:12:57 -589.599442 2.2984 BFGS: 882 16:12:57 -589.670921 2.3269 BFGS: 883 16:12:57 -589.738419 2.3500 BFGS: 884 16:12:57 -589.802233 2.3701 BFGS: 885 16:12:58 -589.863380 2.3809 BFGS: 886 16:12:58 -589.922966 2.3801 BFGS: 887 16:12:58 -589.982421 2.3688 BFGS: 888 16:12:58 -590.043716 2.3371 BFGS: 889 16:12:58 -590.109540 2.2863 BFGS: 890 16:12:58 -590.180733 2.1974 BFGS: 891 16:12:58 -590.247392 2.0891 BFGS: 892 16:12:58 -590.300960 1.9939 BFGS: 893 16:12:58 -590.347386 2.0653 BFGS: 894 16:12:59 -590.391227 2.1200 BFGS: 895 16:12:59 -590.435579 2.1815 BFGS: 896 16:12:59 -590.482140 2.2080 BFGS: 897 16:12:59 -590.540778 2.2104 BFGS: 898 16:12:59 -590.591748 2.2305 BFGS: 899 16:12:59 -590.637797 2.2418 BFGS: 900 16:12:59 -590.682418 2.2542 BFGS: 901 16:12:59 -590.726089 2.2673 BFGS: 902 16:12:59 -590.769188 2.2749 BFGS: 903 16:12:59 -590.811738 2.2819 BFGS: 904 16:13:00 -590.853918 2.2821 BFGS: 905 16:13:00 -590.895769 2.2823 BFGS: 906 16:13:00 -590.937358 2.2755 BFGS: 907 16:13:00 -590.978761 2.2671 BFGS: 908 16:13:00 -591.020026 2.2519 BFGS: 909 16:13:00 -591.061246 2.2337 BFGS: 910 16:13:00 -591.102483 2.2080 BFGS: 911 16:13:00 -591.143896 2.1772 BFGS: 912 16:13:00 -591.185622 2.1371 BFGS: 913 16:13:00 -591.227968 2.0886 BFGS: 914 16:13:00 -591.271221 2.0811 BFGS: 915 16:13:00 -591.316075 2.1682 BFGS: 916 16:13:01 -591.363472 2.2461 BFGS: 917 16:13:01 -591.414784 2.2952 BFGS: 918 16:13:01 -591.455556 2.2747 BFGS: 919 16:13:01 -591.491720 2.1925 BFGS: 920 16:13:01 -591.527636 2.0566 BFGS: 921 16:13:01 -591.564435 1.8128 BFGS: 922 16:13:01 -591.588647 1.6549 BFGS: 923 16:13:01 -591.621861 1.4012 BFGS: 924 16:13:01 -591.648903 1.2522 BFGS: 925 16:13:02 -591.672488 1.0599 BFGS: 926 16:13:02 -591.689186 0.9768 BFGS: 927 16:13:02 -591.703957 0.9088 BFGS: 928 16:13:02 -591.713614 0.8842 BFGS: 929 16:13:02 -591.727974 0.8908 BFGS: 930 16:13:02 -591.741930 0.8070 BFGS: 931 16:13:02 -591.754717 0.7950 BFGS: 932 16:13:02 -591.764944 0.8300 BFGS: 933 16:13:02 -591.774176 0.8147 BFGS: 934 16:13:03 -591.783431 0.8337 BFGS: 935 16:13:03 -591.792102 0.7656 BFGS: 936 16:13:03 -591.801571 0.7639 BFGS: 937 16:13:03 -591.808975 0.7637 BFGS: 938 16:13:03 -591.815712 0.7887 BFGS: 939 16:13:03 -591.819906 0.8003 BFGS: 940 16:13:03 -591.822875 0.7801 BFGS: 941 16:13:03 -591.824917 0.7586 BFGS: 942 16:13:03 -591.826790 0.7224 BFGS: 943 16:13:04 -591.828284 0.6957 BFGS: 944 16:13:04 -591.829555 0.6697 BFGS: 945 16:13:04 -591.830619 0.6587 BFGS: 946 16:13:04 -591.831816 0.6567 BFGS: 947 16:13:04 -591.833002 0.6634 BFGS: 948 16:13:04 -591.833962 0.6706 BFGS: 949 16:13:04 -591.834812 0.6695 BFGS: 950 16:13:05 -591.835887 0.6508 BFGS: 951 16:13:05 -591.837149 0.6120 BFGS: 952 16:13:05 -591.838378 0.5563 BFGS: 953 16:13:05 -591.839184 0.5147 BFGS: 954 16:13:05 -591.839719 0.4867 BFGS: 955 16:13:05 -591.840097 0.4756 BFGS: 956 16:13:05 -591.840339 0.4760 BFGS: 957 16:13:05 -591.840448 0.4813 BFGS: 958 16:13:06 -591.840506 0.4848 BFGS: 959 16:13:06 -591.840552 0.4863 BFGS: 960 16:13:06 -591.840600 0.4860 BFGS: 961 16:13:06 -591.840654 0.4833 BFGS: 962 16:13:06 -591.840705 0.4789 BFGS: 963 16:13:06 -591.840743 0.4741 BFGS: 964 16:13:06 -591.840767 0.4711 BFGS: 965 16:13:06 -591.840783 0.4693 BFGS: 966 16:13:07 -591.840797 0.4686 BFGS: 967 16:13:07 -591.840812 0.4683 BFGS: 968 16:13:07 -591.840829 0.4684 BFGS: 969 16:13:07 -591.840844 0.4684 BFGS: 970 16:13:07 -591.840855 0.4685 BFGS: 971 16:13:07 -591.840864 0.4685 BFGS: 972 16:13:07 -591.840873 0.4687 BFGS: 973 16:13:08 -591.840887 0.4691 BFGS: 974 16:13:08 -591.840905 0.4695 BFGS: 975 16:13:08 -591.840928 0.4688 BFGS: 976 16:13:08 -591.840952 0.4663 BFGS: 977 16:13:08 -591.840975 0.4614 BFGS: 978 16:13:08 -591.840994 0.4554 BFGS: 979 16:13:09 -591.841006 0.4504 BFGS: 980 16:13:09 -591.841012 0.4478 BFGS: 981 16:13:09 -591.841016 0.4464 BFGS: 982 16:13:09 -591.841018 0.4457 BFGS: 983 16:13:09 -591.841020 0.4452 BFGS: 984 16:13:09 -591.841021 0.4450 BFGS: 985 16:13:09 -591.841023 0.4448 BFGS: 986 16:13:10 -591.841026 0.4446 BFGS: 987 16:13:10 -591.841029 0.4443 BFGS: 988 16:13:10 -591.841034 0.4440 BFGS: 989 16:13:10 -591.841040 0.4434 BFGS: 990 16:13:10 -591.841047 0.4427 BFGS: 991 16:13:10 -591.841054 0.4420 BFGS: 992 16:13:10 -591.841058 0.4415 BFGS: 993 16:13:11 -591.841060 0.4413 BFGS: 994 16:13:11 -591.841062 0.4413 BFGS: 995 16:13:11 -591.841062 0.4414 BFGS: 996 16:13:11 -591.841063 0.4415 BFGS: 997 16:13:11 -591.841064 0.4416 BFGS: 998 16:13:11 -591.841064 0.4417 BFGS: 999 16:13:11 -591.841064 0.4417 BFGS: 1000 16:13:11 -591.841064 0.4418 BFGS: 1001 16:13:11 -591.841065 0.4419 BFGS: 1002 16:13:11 -591.841065 0.4419 BFGS: 1003 16:13:11 -591.841065 0.4419 BFGS: 1004 16:13:12 -591.841065 0.4419 BFGS: 1005 16:13:12 -591.841065 0.4419 BFGS: 1006 16:13:12 -591.841065 0.4419 BFGS: 1007 16:13:12 -591.841065 0.4419 BFGS: 1008 16:13:12 -591.841065 0.4421 BFGS: 1009 16:13:12 -591.841066 0.4422 BFGS: 1010 16:13:12 -591.841067 0.4425 BFGS: 1011 16:13:12 -591.841069 0.4430 BFGS: 1012 16:13:12 -591.841074 0.4435 BFGS: 1013 16:13:13 -591.841085 0.4443 BFGS: 1014 16:13:13 -591.841111 0.4452 BFGS: 1015 16:13:13 -591.841169 0.4461 BFGS: 1016 16:13:13 -591.841300 0.4467 BFGS: 1017 16:13:13 -591.841517 0.4463 BFGS: 1018 16:13:13 -591.841756 0.4454 BFGS: 1019 16:13:13 -591.842015 0.4443 BFGS: 1020 16:13:13 -591.842283 0.4431 BFGS: 1021 16:13:13 -591.842546 0.4421 BFGS: 1022 16:13:13 -591.842791 0.4412 BFGS: 1023 16:13:14 -591.843009 0.4404 BFGS: 1024 16:13:14 -591.843193 0.4396 BFGS: 1025 16:13:14 -591.843342 0.4385 BFGS: 1026 16:13:14 -591.843463 0.4369 BFGS: 1027 16:13:14 -591.843560 0.4349 BFGS: 1028 16:13:14 -591.843635 0.4327 BFGS: 1029 16:13:14 -591.843694 0.4309 BFGS: 1030 16:13:14 -591.843736 0.4305 BFGS: 1031 16:13:14 -591.843768 0.4319 BFGS: 1032 16:13:15 -591.843789 0.4347 BFGS: 1033 16:13:15 -591.843803 0.4383 BFGS: 1034 16:13:15 -591.843810 0.4405 BFGS: 1035 16:13:15 -591.843814 0.4422 BFGS: 1036 16:13:15 -591.843816 0.4425 BFGS: 1037 16:13:15 -591.843817 0.4426 BFGS: 1038 16:13:15 -591.843817 0.4424 BFGS: 1039 16:13:15 -591.843817 0.4422 BFGS: 1040 16:13:15 -591.843817 0.4422 BFGS: 1041 16:13:16 -591.843817 0.4422 BFGS: 1042 16:13:16 -591.843817 0.4422 BFGS: 1043 16:13:16 -591.843817 0.4423 BFGS: 1044 16:13:16 -591.843817 0.4423 BFGS: 1045 16:13:16 -591.843817 0.4423 BFGS: 1046 16:13:16 -591.843817 0.4423 BFGS: 1047 16:13:16 -591.843817 0.4423 BFGS: 1048 16:13:16 -591.843817 0.4422 BFGS: 1049 16:13:16 -591.843817 0.4422 BFGS: 1050 16:13:16 -591.843817 0.4422 BFGS: 1051 16:13:17 -591.843817 0.4421 BFGS: 1052 16:13:17 -591.843817 0.4420 BFGS: 1053 16:13:17 -591.843817 0.4418 BFGS: 1054 16:13:17 -591.843818 0.4416 BFGS: 1055 16:13:17 -591.843819 0.4412 BFGS: 1056 16:13:17 -591.843822 0.4405 BFGS: 1057 16:13:17 -591.843829 0.4394 BFGS: 1058 16:13:17 -591.843849 0.4375 BFGS: 1059 16:13:17 -591.843900 0.4340 BFGS: 1060 16:13:17 -591.844033 0.4273 BFGS: 1061 16:13:18 -591.844372 0.4135 BFGS: 1062 16:13:18 -591.845213 0.3846 BFGS: 1063 16:13:18 -591.847125 0.3262 BFGS: 1064 16:13:18 -591.849180 0.2833 BFGS: 1065 16:13:18 -591.851108 0.2476 BFGS: 1066 16:13:18 -591.852911 0.2108 BFGS: 1067 16:13:18 -591.854490 0.1733 BFGS: 1068 16:13:18 -591.855807 0.1366 BFGS: 1069 16:13:18 -591.856819 0.1021 BFGS: 1070 16:13:19 -591.857529 0.0701 BFGS: 1071 16:13:19 -591.857957 0.0391 BFGS: 1072 16:13:19 -591.858139 0.0103 BFGS: 1073 16:13:19 -591.858154 0.0018 BFGS: 1074 16:13:19 -591.858155 0.0009 BFGS: 1075 16:13:19 -591.858155 0.0002 BFGS: 1076 16:13:19 -591.858155 0.0001 BFGS: 1077 16:13:19 -591.858155 0.0000 BFGS: 1078 16:13:19 -591.858155 0.0000 BFGS: 1079 16:13:19 -591.858155 0.0000 BFGS: 1080 16:13:20 -591.858155 0.0000 BFGS: 1081 16:13:20 -591.858155 0.0000 BFGS: 1082 16:13:20 -591.858155 0.0000 BFGS: 1083 16:13:20 -591.858155 0.0000 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