element(s): ['Cl', 'I'] AFLOW prototype label: AB_mP16_14_2e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['12.8302', '0.41315022', '0.91465449', '112.6443', '0.10891175', '0.33720201', '0.89066101', '0.43729588', '0.69884684', '0.32794977', '0.19271709', '0.14029306', '0.10912482', '0.28355695', '0.91883072', '0.35454434'] Parameter values for parameter set 1: ['9.6302', '0.87972212', '0.88766588', '88.8605', '0.71998783', '0.2044884', '0.6463665', '0.10937205', '0.28266946', '0.88789281', '0.47719872', '0.12229289', '0.74924388', '0.20534029', '0.019411033', '0.8618362'] Parameter values for parameter set 2: ['12.997', '0.38190352', '0.99846888', '109.3041', '0.068749294', '0.35815977', '0.91726835', '0.44023939', '0.44425624', '0.60629222', '0.19443378', '0.37823404', '0.81466487', '0.28953172', '0.60087325', '0.65604776'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[8.9108825e-01 3.3720201e-01 4.2724000e-04] [5.6270412e-01 6.9884684e-01 2.3475435e-01] [8.0728291e-01 1.4029306e-01 6.9815809e-01] [7.1644305e-01 9.1883072e-01 3.6189871e-01]] spacegroup = 14 cell = [[20.4516, 0, 0], [0, 5.3008, 0], [-9.5681549385767, 0, 6.7945073486891]] ========================================= Step Time Energy fmax BFGS: 0 12:26:10 -46.089827 3.753135 BFGS: 1 12:26:10 -47.551337 4.145357 BFGS: 2 12:26:10 -48.750914 4.229813 BFGS: 3 12:26:10 -49.784222 4.160004 BFGS: 4 12:26:10 -50.638989 3.938882 BFGS: 5 12:26:10 -51.303371 3.584311 BFGS: 6 12:26:10 -51.811560 3.164704 BFGS: 7 12:26:10 -52.226950 2.748649 BFGS: 8 12:26:10 -52.591832 2.369959 BFGS: 9 12:26:10 -52.923776 2.072706 BFGS: 10 12:26:10 -53.232321 1.978714 BFGS: 11 12:26:10 -53.526910 1.901699 BFGS: 12 12:26:10 -53.817087 1.841821 BFGS: 13 12:26:10 -54.109814 1.796191 BFGS: 14 12:26:10 -54.408835 1.945067 BFGS: 15 12:26:10 -54.715311 2.113266 BFGS: 16 12:26:10 -55.028892 2.278873 BFGS: 17 12:26:10 -55.347607 2.445130 BFGS: 18 12:26:10 -55.668664 2.613641 BFGS: 19 12:26:10 -55.995065 2.782599 BFGS: 20 12:26:10 -56.332353 2.955912 BFGS: 21 12:26:10 -56.688113 3.121730 BFGS: 22 12:26:10 -57.069104 3.282795 BFGS: 23 12:26:10 -57.483565 3.429170 BFGS: 24 12:26:10 -57.940582 3.557728 BFGS: 25 12:26:10 -58.448606 3.659323 BFGS: 26 12:26:10 -59.014916 3.736855 BFGS: 27 12:26:10 -59.642579 3.784630 BFGS: 28 12:26:10 -60.334356 3.801863 BFGS: 29 12:26:10 -61.090504 3.790984 BFGS: 30 12:26:10 -61.909021 3.769247 BFGS: 31 12:26:10 -62.788046 3.717006 BFGS: 32 12:26:10 -63.724601 3.640431 BFGS: 33 12:26:10 -64.709247 3.556675 BFGS: 34 12:26:10 -65.733593 3.525879 BFGS: 35 12:26:10 -66.791768 3.483888 BFGS: 36 12:26:10 -67.878655 3.437061 BFGS: 37 12:26:11 -68.989131 3.624282 BFGS: 38 12:26:11 -70.119022 3.862305 BFGS: 39 12:26:11 -71.267119 4.101537 BFGS: 40 12:26:11 -72.431750 4.341156 BFGS: 41 12:26:11 -73.613996 4.582639 BFGS: 42 12:26:11 -74.813003 4.829764 BFGS: 43 12:26:11 -76.028268 5.074391 BFGS: 44 12:26:11 -77.262963 5.316201 BFGS: 45 12:26:11 -78.518013 5.565155 BFGS: 46 12:26:11 -79.794263 5.806875 BFGS: 47 12:26:11 -81.094718 6.051010 BFGS: 48 12:26:11 -82.420380 6.298734 BFGS: 49 12:26:11 -83.773474 6.551139 BFGS: 50 12:26:11 -85.156051 6.802454 BFGS: 51 12:26:11 -86.568192 7.057334 BFGS: 52 12:26:11 -88.010858 7.309056 BFGS: 53 12:26:11 -89.485210 7.561902 BFGS: 54 12:26:11 -90.992584 7.831567 BFGS: 55 12:26:11 -92.528630 8.086083 BFGS: 56 12:26:11 -94.098723 8.345544 BFGS: 57 12:26:11 -95.703565 8.604092 BFGS: 58 12:26:11 -97.343768 8.867320 BFGS: 59 12:26:11 -99.018480 9.126367 BFGS: 60 12:26:11 -100.729593 9.386621 BFGS: 61 12:26:11 -102.477974 9.647013 BFGS: 62 12:26:11 -104.265166 9.907461 BFGS: 63 12:26:11 -106.092337 10.169887 BFGS: 64 12:26:11 -107.961267 10.436747 BFGS: 65 12:26:11 -109.872290 10.703280 BFGS: 66 12:26:11 -111.828896 10.985152 BFGS: 67 12:26:11 -113.828382 11.263594 BFGS: 68 12:26:11 -115.875194 11.538932 BFGS: 69 12:26:11 -117.972666 11.820690 BFGS: 70 12:26:11 -120.119111 12.100169 BFGS: 71 12:26:11 -122.318482 12.379261 BFGS: 72 12:26:11 -124.568965 12.665238 BFGS: 73 12:26:11 -126.870168 12.959433 BFGS: 74 12:26:11 -129.217283 13.241196 BFGS: 75 12:26:11 -131.611312 13.516272 BFGS: 76 12:26:11 -134.051869 13.781281 BFGS: 77 12:26:11 -136.537219 14.040741 BFGS: 78 12:26:11 -139.062773 14.282153 BFGS: 79 12:26:11 -141.624891 14.512262 BFGS: 80 12:26:11 -144.216442 14.717304 BFGS: 81 12:26:11 -146.832181 14.896069 BFGS: 82 12:26:12 -149.464058 15.052073 BFGS: 83 12:26:12 -152.099721 15.177787 BFGS: 84 12:26:12 -154.723316 15.266356 BFGS: 85 12:26:12 -157.315392 15.330874 BFGS: 86 12:26:12 -159.778581 15.380899 BFGS: 87 12:26:12 -162.197701 15.393666 BFGS: 88 12:26:12 -164.571968 15.377816 BFGS: 89 12:26:13 -166.891674 15.328917 BFGS: 90 12:26:13 -169.146895 15.241704 BFGS: 91 12:26:13 -171.333291 15.124884 BFGS: 92 12:26:13 -173.444612 14.970936 BFGS: 93 12:26:13 -175.478293 14.784566 BFGS: 94 12:26:13 -177.432325 14.568610 BFGS: 95 12:26:13 -179.305205 14.317993 BFGS: 96 12:26:13 -181.099386 14.043849 BFGS: 97 12:26:14 -182.817746 13.748692 BFGS: 98 12:26:14 -184.463921 13.430726 BFGS: 99 12:26:14 -186.046141 13.086313 BFGS: 100 12:26:14 -187.573369 12.727688 BFGS: 101 12:26:14 -189.055667 12.362985 BFGS: 102 12:26:14 -190.503121 11.983292 BFGS: 103 12:26:15 -191.926203 11.604501 BFGS: 104 12:26:15 -193.337452 11.249287 BFGS: 105 12:26:15 -194.727266 10.881375 BFGS: 106 12:26:15 -196.088178 10.538985 BFGS: 107 12:26:15 -197.434568 10.206372 BFGS: 108 12:26:15 -198.780380 9.868690 BFGS: 109 12:26:15 -200.134005 9.529086 BFGS: 110 12:26:16 -201.504468 9.184956 BFGS: 111 12:26:16 -202.900605 8.849183 BFGS: 112 12:26:16 -204.308458 8.528055 BFGS: 113 12:26:16 -205.719219 8.377112 BFGS: 114 12:26:16 -207.138015 8.283379 BFGS: 115 12:26:16 -208.566213 8.198280 BFGS: 116 12:26:17 -210.006878 8.132620 BFGS: 117 12:26:17 -211.468535 8.073277 BFGS: 118 12:26:17 -212.950755 7.999725 BFGS: 119 12:26:17 -214.451002 8.040730 BFGS: 120 12:26:17 -215.964537 8.771241 BFGS: 121 12:26:18 -217.484826 9.438684 BFGS: 122 12:26:18 -218.997601 10.028366 BFGS: 123 12:26:18 -220.490788 10.532840 BFGS: 124 12:26:18 -221.946385 10.946458 BFGS: 125 12:26:18 -223.339024 11.264487 BFGS: 126 12:26:19 -224.687544 11.524182 BFGS: 127 12:26:19 -225.994706 11.719603 BFGS: 128 12:26:19 -227.263493 11.895915 BFGS: 129 12:26:19 -228.494492 12.054580 BFGS: 130 12:26:19 -229.693380 12.218407 BFGS: 131 12:26:19 -230.866487 12.400982 BFGS: 132 12:26:20 -232.023163 12.622203 BFGS: 133 12:26:20 -233.169238 12.870564 BFGS: 134 12:26:20 -234.312221 13.180168 BFGS: 135 12:26:20 -235.455554 13.533947 BFGS: 136 12:26:20 -236.603846 13.940178 BFGS: 137 12:26:20 -237.760915 14.384681 BFGS: 138 12:26:20 -238.924472 14.879377 BFGS: 139 12:26:21 -240.095678 15.408519 BFGS: 140 12:26:21 -241.269429 15.978155 BFGS: 141 12:26:21 -242.441706 16.552201 BFGS: 142 12:26:21 -243.605618 17.155869 BFGS: 143 12:26:21 -244.751605 17.728907 BFGS: 144 12:26:21 -245.869303 18.344859 BFGS: 145 12:26:21 -246.948829 18.849954 BFGS: 146 12:26:21 -247.986587 19.409164 BFGS: 147 12:26:21 -248.968204 19.791940 BFGS: 148 12:26:21 -249.898326 20.204503 BFGS: 149 12:26:21 -250.772342 20.443337 BFGS: 150 12:26:21 -251.604115 20.656133 BFGS: 151 12:26:21 -252.396023 20.736954 BFGS: 152 12:26:21 -253.167256 20.782598 BFGS: 153 12:26:21 -253.925522 20.754837 BFGS: 154 12:26:21 -254.685325 20.704142 BFGS: 155 12:26:21 -255.453612 20.621680 BFGS: 156 12:26:21 -256.238241 20.535518 BFGS: 157 12:26:21 -257.045184 20.456502 BFGS: 158 12:26:22 -257.877316 20.408036 BFGS: 159 12:26:22 -258.733590 20.370018 BFGS: 160 12:26:22 -259.600927 20.364153 BFGS: 161 12:26:22 -260.482767 20.375800 BFGS: 162 12:26:22 -261.376178 20.412236 BFGS: 163 12:26:22 -262.285358 20.760701 BFGS: 164 12:26:22 -263.211885 21.878125 BFGS: 165 12:26:22 -264.160172 23.144823 BFGS: 166 12:26:22 -265.131979 24.599198 BFGS: 167 12:26:22 -266.132661 26.224049 BFGS: 168 12:26:22 -267.164039 28.094871 BFGS: 169 12:26:22 -268.233021 30.210438 BFGS: 170 12:26:22 -269.346155 32.593049 BFGS: 171 12:26:22 -270.517830 35.244494 BFGS: 172 12:26:22 -271.772988 38.163549 BFGS: 173 12:26:22 -273.180161 41.353699 BFGS: 174 12:26:22 -274.762812 44.007521 BFGS: 175 12:26:22 -276.588931 44.678136 BFGS: 176 12:26:22 -278.724064 42.753757 BFGS: 177 12:26:22 -280.968834 39.116937 BFGS: 178 12:26:22 -282.843309 35.459195 BFGS: 179 12:26:22 -284.639815 31.549190 BFGS: 180 12:26:23 -286.175918 28.083253 BFGS: 181 12:26:23 -287.683074 24.247367 BFGS: 182 12:26:23 -288.924931 20.845335 BFGS: 183 12:26:23 -290.039026 17.317761 BFGS: 184 12:26:23 -290.926254 14.054279 BFGS: 185 12:26:23 -291.640635 10.880386 BFGS: 186 12:26:23 -292.158383 8.034905 BFGS: 187 12:26:23 -292.553921 5.747559 BFGS: 188 12:26:23 -292.850990 4.816769 BFGS: 189 12:26:23 -293.120490 4.417651 BFGS: 190 12:26:23 -293.385068 4.122621 BFGS: 191 12:26:23 -293.663814 3.885060 BFGS: 192 12:26:23 -293.963332 3.736124 BFGS: 193 12:26:23 -294.285101 3.660060 BFGS: 194 12:26:24 -294.630137 3.607388 BFGS: 195 12:26:24 -294.991634 3.641781 BFGS: 196 12:26:24 -295.364332 3.723044 BFGS: 197 12:26:24 -295.740883 4.080637 BFGS: 198 12:26:24 -296.106777 4.683234 BFGS: 199 12:26:24 -296.448199 5.322561 BFGS: 200 12:26:24 -296.808412 5.846031 BFGS: 201 12:26:24 -297.198490 5.765124 BFGS: 202 12:26:24 -297.541807 5.388009 BFGS: 203 12:26:24 -297.890286 4.898446 BFGS: 204 12:26:24 -298.198899 4.407613 BFGS: 205 12:26:24 -298.469028 3.942764 BFGS: 206 12:26:25 -298.720211 3.458411 BFGS: 207 12:26:25 -298.967024 2.845872 BFGS: 208 12:26:25 -299.202178 2.129231 BFGS: 209 12:26:25 -299.366193 1.540723 BFGS: 210 12:26:25 -299.474815 1.072590 BFGS: 211 12:26:25 -299.555258 0.854938 BFGS: 212 12:26:25 -299.619877 0.716874 BFGS: 213 12:26:25 -299.667597 0.644680 BFGS: 214 12:26:25 -299.720643 1.075368 BFGS: 215 12:26:25 -299.757325 1.164671 BFGS: 216 12:26:25 -299.784896 0.968108 BFGS: 217 12:26:25 -299.797921 0.760582 BFGS: 218 12:26:26 -299.803610 0.582625 BFGS: 219 12:26:26 -299.805983 0.402639 BFGS: 220 12:26:26 -299.806869 0.285230 BFGS: 221 12:26:26 -299.807316 0.241649 BFGS: 222 12:26:26 -299.808070 0.224781 BFGS: 223 12:26:26 -299.808761 0.220825 BFGS: 224 12:26:26 -299.809462 0.212174 BFGS: 225 12:26:26 -299.810075 0.228959 BFGS: 226 12:26:26 -299.810598 0.221743 BFGS: 227 12:26:26 -299.810980 0.177371 BFGS: 228 12:26:26 -299.811179 0.134023 BFGS: 229 12:26:26 -299.811472 0.066978 BFGS: 230 12:26:27 -299.811664 0.075347 BFGS: 231 12:26:27 -299.811911 0.065125 BFGS: 232 12:26:27 -299.812018 0.039229 BFGS: 233 12:26:27 -299.812052 0.016585 BFGS: 234 12:26:27 -299.812058 0.012458 BFGS: 235 12:26:27 -299.812061 0.014331 BFGS: 236 12:26:27 -299.812064 0.011731 BFGS: 237 12:26:27 -299.812066 0.006053 BFGS: 238 12:26:27 -299.812068 0.002129 BFGS: 239 12:26:27 -299.812068 0.000908 BFGS: 240 12:26:27 -299.812068 0.000402 BFGS: 241 12:26:27 -299.812068 0.000062 BFGS: 242 12:26:27 -299.812068 0.000011 BFGS: 243 12:26:28 -299.812068 0.000006 BFGS: 244 12:26:28 -299.812068 0.000001 BFGS: 245 12:26:28 -299.812068 0.000000 BFGS: 246 12:26:28 -299.812068 0.000000 BFGS: 247 12:26:28 -299.812068 0.000000 BFGS: 248 12:26:28 -299.812068 0.000000 Minimization converged after 248 steps. Maximum force component: 5.561346095607749e-09 eV/Angstrom Maximum stress component: 3.356567956789007e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[0.93717286 0.25 0.0879845 ] [0.06282714 0.75 0.4120155 ] [0.06282714 0.75 0.9120155 ] [0.93717286 0.25 0.5879845 ] [0.56282714 0.75 0.27646591] [0.43717286 0.25 0.22353409] [0.43717286 0.25 0.72353409] [0.56282714 0.75 0.77646591] [0.83351034 0.25 0.68737655] [0.16648966 0.75 0.81262345] [0.16648966 0.75 0.31262345] [0.83351034 0.25 0.18737655] [0.66648966 0.75 0.18684554] [0.33351034 0.25 0.31315446] [0.33351034 0.25 0.81315446] [0.66648966 0.75 0.68684554]] cellpar = Cell([[15.047968804813275, -3.209102136107654e-17, -0.7993347431185955], [-1.1110006694597226e-17, 2.5878972528933484, -2.6718616386186447e-17], [-7.578053258927351, -1.5294384458342357e-17, 4.586974325277759]]) forces = [[-2.64855471e-09 -1.43135477e-09 5.56134610e-09] [ 2.64855471e-09 -1.43135477e-09 -5.56134610e-09] [ 2.64855471e-09 1.43135477e-09 -5.56134610e-09] [-2.64855471e-09 1.43135477e-09 5.56134610e-09] [-5.09299590e-09 -4.78094232e-09 -3.18996148e-09] [ 5.09299590e-09 -4.78094232e-09 3.18996148e-09] [ 5.09299590e-09 4.78094232e-09 3.18996148e-09] [-5.09299590e-09 4.78094232e-09 -3.18996148e-09] [-4.79482492e-09 -2.64670125e-09 -1.10548424e-09] [ 4.79482492e-09 -2.64670125e-09 1.10548424e-09] [ 4.79482492e-09 2.64670125e-09 1.10548424e-09] [-4.79482492e-09 2.64670125e-09 -1.10548424e-09] [ 1.57470088e-09 -3.65255149e-09 -5.29247089e-09] [-1.57470088e-09 -3.65255149e-09 5.29247089e-09] [-1.57470088e-09 3.65255149e-09 5.29247089e-09] [ 1.57470088e-09 3.65255149e-09 -5.29247089e-09]] stress = [-3.35656796e-10 8.35377277e-11 -1.55991526e-10 -1.34545352e-28 -4.67197624e-11 -1.42846170e-27] energy per atom = -18.73825425700199 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[0.28001217 0.2044884 0.63364567] [0.89062795 0.28266946 0.00273514] [0.52280128 0.12229289 0.7735574 ] [0.79465971 0.01941103 0.93282351]] spacegroup = 14 cell = [[12.7492, 0, 0], [0, 8.4719, 0], [-5.6033439785723, 0, 6.4558251848851]] ========================================= Step Time Energy fmax BFGS: 0 12:26:29 -47.547519 4.156327 BFGS: 1 12:26:29 -48.784274 4.518573 BFGS: 2 12:26:29 -49.868127 4.657570 BFGS: 3 12:26:29 -50.861685 4.682453 BFGS: 4 12:26:29 -51.766253 4.587983 BFGS: 5 12:26:29 -52.563932 4.359516 BFGS: 6 12:26:29 -53.240333 4.005275 BFGS: 7 12:26:29 -53.804389 3.572735 BFGS: 8 12:26:29 -54.283113 3.117335 BFGS: 9 12:26:29 -54.702405 2.675278 BFGS: 10 12:26:29 -55.075873 2.431573 BFGS: 11 12:26:29 -55.415547 2.437981 BFGS: 12 12:26:29 -55.734912 2.456387 BFGS: 13 12:26:29 -56.041747 2.488258 BFGS: 14 12:26:29 -56.336660 2.532278 BFGS: 15 12:26:29 -56.627548 2.582344 BFGS: 16 12:26:29 -56.919031 2.632222 BFGS: 17 12:26:29 -57.213662 2.685634 BFGS: 18 12:26:30 -57.512065 2.743754 BFGS: 19 12:26:30 -57.813579 2.802208 BFGS: 20 12:26:30 -58.117838 2.865145 BFGS: 21 12:26:30 -58.517521 2.936147 BFGS: 22 12:26:30 -58.971147 3.005420 BFGS: 23 12:26:30 -59.463942 3.080126 BFGS: 24 12:26:30 -59.980729 3.155995 BFGS: 25 12:26:30 -60.519486 3.236168 BFGS: 26 12:26:30 -61.073278 3.318574 BFGS: 27 12:26:30 -61.644500 3.405485 BFGS: 28 12:26:30 -62.229153 3.496903 BFGS: 29 12:26:30 -62.831270 3.590588 BFGS: 30 12:26:30 -63.447375 3.685982 BFGS: 31 12:26:30 -64.081898 3.788952 BFGS: 32 12:26:30 -64.732248 3.898192 BFGS: 33 12:26:30 -65.401359 4.005988 BFGS: 34 12:26:30 -66.088281 4.119405 BFGS: 35 12:26:30 -66.796402 4.235915 BFGS: 36 12:26:30 -67.524618 4.355718 BFGS: 37 12:26:30 -68.276150 4.482799 BFGS: 38 12:26:30 -69.049759 4.609540 BFGS: 39 12:26:30 -69.848381 4.741882 BFGS: 40 12:26:30 -70.670968 4.880394 BFGS: 41 12:26:30 -71.520325 5.024943 BFGS: 42 12:26:30 -72.395191 5.170390 BFGS: 43 12:26:30 -73.298194 5.324636 BFGS: 44 12:26:30 -74.228583 5.479504 BFGS: 45 12:26:30 -75.189335 5.641479 BFGS: 46 12:26:30 -76.180589 5.808644 BFGS: 47 12:26:30 -77.203317 5.984007 BFGS: 48 12:26:30 -78.257400 6.167415 BFGS: 49 12:26:30 -79.342226 6.351620 BFGS: 50 12:26:30 -80.458142 6.540188 BFGS: 51 12:26:30 -81.605372 6.737766 BFGS: 52 12:26:30 -82.782170 6.935557 BFGS: 53 12:26:30 -83.988137 7.136468 BFGS: 54 12:26:30 -85.221335 7.345395 BFGS: 55 12:26:30 -86.478465 7.546673 BFGS: 56 12:26:30 -87.758991 7.748319 BFGS: 57 12:26:30 -89.061615 7.954709 BFGS: 58 12:26:30 -90.384923 8.156310 BFGS: 59 12:26:30 -91.723351 8.357455 BFGS: 60 12:26:30 -93.075224 8.545472 BFGS: 61 12:26:30 -94.438062 8.727241 BFGS: 62 12:26:30 -95.811222 8.902849 BFGS: 63 12:26:30 -97.192695 9.062337 BFGS: 64 12:26:30 -98.582304 9.210317 BFGS: 65 12:26:30 -99.979534 9.345225 BFGS: 66 12:26:30 -101.385675 9.467345 BFGS: 67 12:26:30 -102.802470 9.581251 BFGS: 68 12:26:30 -104.230361 9.676263 BFGS: 69 12:26:30 -105.669435 9.754089 BFGS: 70 12:26:30 -107.120946 9.815969 BFGS: 71 12:26:30 -108.584105 9.864388 BFGS: 72 12:26:30 -110.061253 9.896965 BFGS: 73 12:26:30 -111.557938 9.927349 BFGS: 74 12:26:30 -113.089829 9.970227 BFGS: 75 12:26:30 -114.656937 10.006718 BFGS: 76 12:26:30 -116.252629 10.032597 BFGS: 77 12:26:30 -117.806363 10.043189 BFGS: 78 12:26:30 -119.278095 10.045976 BFGS: 79 12:26:30 -120.887419 9.932131 BFGS: 80 12:26:30 -122.428742 9.760137 BFGS: 81 12:26:30 -123.946017 9.569650 BFGS: 82 12:26:30 -125.443490 9.332419 BFGS: 83 12:26:30 -126.927181 9.070993 BFGS: 84 12:26:30 -128.399646 8.779128 BFGS: 85 12:26:30 -129.862078 8.465859 BFGS: 86 12:26:31 -131.316557 8.191256 BFGS: 87 12:26:31 -132.763575 8.191105 BFGS: 88 12:26:31 -134.200555 8.182097 BFGS: 89 12:26:31 -135.629609 8.201103 BFGS: 90 12:26:31 -137.041440 8.181680 BFGS: 91 12:26:31 -138.443847 8.151445 BFGS: 92 12:26:31 -139.836107 8.125233 BFGS: 93 12:26:31 -141.216831 8.087512 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-227.491308 64.599111 BFGS: 168 12:26:34 -228.381431 65.307998 BFGS: 169 12:26:34 -229.271416 65.950881 BFGS: 170 12:26:34 -230.161107 66.539568 BFGS: 171 12:26:34 -231.052113 67.040235 BFGS: 172 12:26:34 -231.944739 67.501125 BFGS: 173 12:26:34 -232.842246 67.852416 BFGS: 174 12:26:34 -233.743968 68.180150 BFGS: 175 12:26:34 -234.658384 68.367284 BFGS: 176 12:26:34 -235.571723 68.578197 BFGS: 177 12:26:34 -236.511332 68.587048 BFGS: 178 12:26:35 -237.446868 68.637674 BFGS: 179 12:26:35 -238.428255 68.505307 BFGS: 180 12:26:35 -239.398078 68.330643 BFGS: 181 12:26:35 -240.444635 68.090065 BFGS: 182 12:26:35 -241.462489 67.658049 BFGS: 183 12:26:35 -242.584963 67.234477 BFGS: 184 12:26:35 -243.709222 66.551994 BFGS: 185 12:26:35 -244.940144 65.826129 BFGS: 186 12:26:35 -246.232572 64.831245 BFGS: 187 12:26:35 -247.657376 63.689165 BFGS: 188 12:26:35 -249.216931 62.202286 BFGS: 189 12:26:35 -250.981765 61.077808 BFGS: 190 12:26:35 -252.760683 60.439823 BFGS: 191 12:26:35 -254.626020 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12:26:40 -303.221079 12.101330 BFGS: 291 12:26:40 -303.337222 12.190590 BFGS: 292 12:26:40 -303.451297 12.259306 BFGS: 293 12:26:40 -303.563399 12.336914 BFGS: 294 12:26:40 -303.673569 12.382176 BFGS: 295 12:26:40 -303.782403 12.453671 BFGS: 296 12:26:40 -303.889648 12.478797 BFGS: 297 12:26:40 -303.995715 12.528987 BFGS: 298 12:26:40 -304.100732 12.543660 BFGS: 299 12:26:40 -304.204943 12.568324 BFGS: 300 12:26:40 -304.308657 12.571733 BFGS: 301 12:26:40 -304.411597 12.572838 BFGS: 302 12:26:40 -304.514546 12.562836 BFGS: 303 12:26:40 -304.617258 12.547028 BFGS: 304 12:26:40 -304.720032 12.519237 BFGS: 305 12:26:40 -304.822895 12.488892 BFGS: 306 12:26:40 -304.925844 12.445223 BFGS: 307 12:26:40 -305.029296 12.395133 BFGS: 308 12:26:40 -305.133305 12.342943 BFGS: 309 12:26:40 -305.238032 12.294213 BFGS: 310 12:26:40 -305.342968 12.248272 BFGS: 311 12:26:40 -305.448560 12.179494 BFGS: 312 12:26:40 -305.554656 12.122253 BFGS: 313 12:26:40 -305.661565 12.039063 BFGS: 314 12:26:40 -305.768747 11.969205 BFGS: 315 12:26:41 -305.876321 11.867515 BFGS: 316 12:26:41 -305.983782 11.787497 BFGS: 317 12:26:41 -306.091903 11.662172 BFGS: 318 12:26:41 -306.199308 11.569812 BFGS: 319 12:26:41 -306.306555 11.415080 BFGS: 320 12:26:41 -306.412912 11.314195 BFGS: 321 12:26:41 -306.519300 11.127391 BFGS: 322 12:26:41 -306.624311 11.015853 BFGS: 323 12:26:41 -306.728640 10.788750 BFGS: 324 12:26:41 -306.831758 10.663882 BFGS: 325 12:26:41 -306.934065 10.409762 BFGS: 326 12:26:41 -307.035545 10.244988 BFGS: 327 12:26:41 -307.137074 9.983301 BFGS: 328 12:26:41 -307.238977 9.751123 BFGS: 329 12:26:41 -307.341254 9.528721 BFGS: 330 12:26:41 -307.446522 9.157564 BFGS: 331 12:26:41 -307.551093 9.064838 BFGS: 332 12:26:41 -307.661387 8.579966 BFGS: 333 12:26:41 -307.773767 8.426887 BFGS: 334 12:26:41 -307.894576 8.028317 BFGS: 335 12:26:41 -308.022133 7.780415 BFGS: 336 12:26:41 -308.157045 7.421194 BFGS: 337 12:26:41 -308.300163 7.134841 BFGS: 338 12:26:41 -308.448651 6.797419 BFGS: 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389 12:26:43 -316.732202 4.710744 BFGS: 390 12:26:43 -316.892708 4.517274 BFGS: 391 12:26:43 -317.056441 4.299259 BFGS: 392 12:26:43 -317.222044 4.076410 BFGS: 393 12:26:43 -317.392780 3.829581 BFGS: 394 12:26:43 -317.567036 3.573205 BFGS: 395 12:26:43 -317.748149 3.285865 BFGS: 396 12:26:43 -317.934453 3.062798 BFGS: 397 12:26:43 -318.130501 3.024924 BFGS: 398 12:26:43 -318.332398 3.051505 BFGS: 399 12:26:43 -318.549234 3.107107 BFGS: 400 12:26:43 -318.768794 3.075301 BFGS: 401 12:26:43 -319.009254 3.072932 BFGS: 402 12:26:43 -319.220483 2.903878 BFGS: 403 12:26:43 -319.459291 2.774025 BFGS: 404 12:26:43 -319.592625 2.205335 BFGS: 405 12:26:43 -319.680691 1.808573 BFGS: 406 12:26:43 -319.755463 1.531580 BFGS: 407 12:26:43 -319.835533 1.241251 BFGS: 408 12:26:43 -319.894695 0.909492 BFGS: 409 12:26:43 -319.935779 0.461978 BFGS: 410 12:26:43 -319.949171 0.191327 BFGS: 411 12:26:43 -319.951883 0.216965 BFGS: 412 12:26:43 -319.955609 0.170333 BFGS: 413 12:26:43 -319.958051 0.056075 BFGS: 414 12:26:43 -319.958291 0.034019 BFGS: 415 12:26:43 -319.958382 0.019843 BFGS: 416 12:26:43 -319.958393 0.018383 BFGS: 417 12:26:43 -319.958407 0.022952 BFGS: 418 12:26:43 -319.958417 0.019228 BFGS: 419 12:26:43 -319.958426 0.013565 BFGS: 420 12:26:43 -319.958430 0.007207 BFGS: 421 12:26:43 -319.958431 0.004594 BFGS: 422 12:26:43 -319.958432 0.003054 BFGS: 423 12:26:43 -319.958432 0.003582 BFGS: 424 12:26:44 -319.958433 0.003236 BFGS: 425 12:26:44 -319.958433 0.001916 BFGS: 426 12:26:44 -319.958433 0.000549 BFGS: 427 12:26:44 -319.958433 0.000134 BFGS: 428 12:26:44 -319.958433 0.000077 BFGS: 429 12:26:44 -319.958433 0.000051 BFGS: 430 12:26:44 -319.958433 0.000020 BFGS: 431 12:26:44 -319.958433 0.000008 BFGS: 432 12:26:44 -319.958433 0.000002 BFGS: 433 12:26:44 -319.958433 0.000000 BFGS: 434 12:26:44 -319.958433 0.000000 BFGS: 435 12:26:44 -319.958433 0.000000 BFGS: 436 12:26:44 -319.958433 0.000000 Minimization converged after 436 steps. Maximum force component: 7.983415979432926e-09 eV/Angstrom Maximum stress component: 1.1588574801540898e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[2.50000000e-01 2.50000000e-01 4.92006436e-12] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 1.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 4.41509689e-01 7.50000000e-01] [2.50000000e-01 9.41509689e-01 7.50000000e-01] [2.50000000e-01 5.58490311e-01 2.50000000e-01] [7.50000000e-01 5.84903110e-02 2.50000000e-01] [5.62932088e-01 1.01037028e-01 7.50000000e-01] [4.37067912e-01 6.01037028e-01 7.50000000e-01] [4.37067912e-01 8.98962972e-01 2.50000000e-01] [5.62932088e-01 3.98962972e-01 2.50000000e-01] [6.29320885e-02 8.98962972e-01 2.50000000e-01] [9.37067912e-01 3.98962972e-01 2.50000000e-01] [9.37067912e-01 1.01037028e-01 7.50000000e-01] [6.29320885e-02 6.01037028e-01 7.50000000e-01]] cellpar = Cell([[6.423775023168249, 1.6582495373549964e-18, -2.2255358618088614], [9.069519292626076e-18, 5.522351584783103, 2.0936886739285357e-17], [1.3500070074753259, 1.1098603895774454e-17, 3.8966531358023446]]) forces = [[-2.82022445e-09 -6.59633922e-09 -3.54076190e-09] [ 2.82022445e-09 -6.59633922e-09 3.54076190e-09] [ 2.82022445e-09 6.59633922e-09 3.54076190e-09] [-2.82022445e-09 6.59633922e-09 -3.54076190e-09] [-2.00314887e-09 7.08786429e-09 -7.98341598e-09] [ 2.00314887e-09 7.08786429e-09 7.98341598e-09] [ 2.00314887e-09 -7.08786429e-09 7.98341598e-09] [-2.00314887e-09 -7.08786429e-09 -7.98341598e-09] [ 2.85802631e-09 -2.11545960e-09 -4.12124993e-09] [-2.85802631e-09 -2.11545960e-09 4.12124993e-09] [-2.85802631e-09 2.11545960e-09 4.12124993e-09] [ 2.85802631e-09 2.11545960e-09 -4.12124993e-09] [-3.10995597e-09 2.95468668e-09 2.80230304e-09] [ 3.10995597e-09 2.95468668e-09 -2.80230304e-09] [ 3.10995597e-09 -2.95468668e-09 -2.80230304e-09] [-3.10995597e-09 -2.95468668e-09 2.80230304e-09]] stress = [ 8.96474406e-11 6.44820335e-11 -1.15885748e-10 -2.54088603e-28 1.15281541e-10 -2.22779938e-29] energy per atom = -19.997402059367776 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'I', 'I'] representative atom coordinates = [[0.93125071 0.35815977 0.08273165] [0.55976061 0.44425624 0.39370778] [0.80556622 0.37823404 0.18533513] [0.71046828 0.60087325 0.34395224]] spacegroup = 14 cell = [[12.997, 0, 0], [0, 4.9636, 0], [-4.2899947488366, 0, 12.247492374562]] ========================================= Step Time Energy fmax BFGS: 0 12:26:45 -39.240652 2.329033 BFGS: 1 12:26:45 -39.623585 2.490816 BFGS: 2 12:26:45 -39.975838 2.698810 BFGS: 3 12:26:45 -40.283763 2.730446 BFGS: 4 12:26:45 -40.567961 2.688442 BFGS: 5 12:26:45 -40.839445 2.618123 BFGS: 6 12:26:45 -41.106330 2.542205 BFGS: 7 12:26:45 -41.373765 2.471568 BFGS: 8 12:26:45 -41.644357 2.410025 BFGS: 9 12:26:45 -41.919211 2.358342 BFGS: 10 12:26:45 -42.198370 2.388751 BFGS: 11 12:26:45 -42.481278 2.603448 BFGS: 12 12:26:45 -42.767228 2.823219 BFGS: 13 12:26:45 -43.054441 3.053292 BFGS: 14 12:26:45 -43.342904 3.294434 BFGS: 15 12:26:45 -43.632209 3.546715 BFGS: 16 12:26:45 -43.922171 3.810520 BFGS: 17 12:26:45 -44.212458 4.087559 BFGS: 18 12:26:45 -44.503155 4.379559 BFGS: 19 12:26:45 -44.793591 4.683149 BFGS: 20 12:26:45 -45.084059 4.999800 BFGS: 21 12:26:45 -45.374665 5.331691 BFGS: 22 12:26:45 -45.665600 5.676470 BFGS: 23 12:26:45 -45.957257 6.037247 BFGS: 24 12:26:46 -46.248647 6.414819 BFGS: 25 12:26:46 -46.540077 6.807672 BFGS: 26 12:26:46 -46.831149 7.217294 BFGS: 27 12:26:46 -47.121822 7.643610 BFGS: 28 12:26:46 -47.412120 8.085511 BFGS: 29 12:26:46 -47.702304 8.547513 BFGS: 30 12:26:46 -47.992073 9.027218 BFGS: 31 12:26:46 -48.281752 9.524551 BFGS: 32 12:26:46 -48.570929 10.040218 BFGS: 33 12:26:46 -48.858870 10.574223 BFGS: 34 12:26:46 -49.145636 11.123894 BFGS: 35 12:26:46 -49.431473 11.690975 BFGS: 36 12:26:46 -49.716893 12.273284 BFGS: 37 12:26:46 -50.002386 12.870873 BFGS: 38 12:26:46 -50.288263 13.486935 BFGS: 39 12:26:46 -50.574288 14.120579 BFGS: 40 12:26:46 -50.860611 14.772257 BFGS: 41 12:26:46 -51.146913 15.445372 BFGS: 42 12:26:46 -51.433092 16.136952 BFGS: 43 12:26:46 -51.719140 16.850116 BFGS: 44 12:26:46 -52.004951 17.582634 BFGS: 45 12:26:46 -52.290294 18.336993 BFGS: 46 12:26:46 -52.575638 19.111724 BFGS: 47 12:26:46 -52.860591 19.905737 BFGS: 48 12:26:46 -53.144532 20.716909 BFGS: 49 12:26:46 -53.427164 21.548074 BFGS: 50 12:26:46 -53.708671 22.394538 BFGS: 51 12:26:46 -53.988993 23.259062 BFGS: 52 12:26:46 -54.268538 24.137512 BFGS: 53 12:26:46 -54.547222 25.034616 BFGS: 54 12:26:46 -54.825317 25.944156 BFGS: 55 12:26:46 -55.103244 26.872220 BFGS: 56 12:26:46 -55.381079 27.812898 BFGS: 57 12:26:46 -55.659086 28.773270 BFGS: 58 12:26:46 -55.936811 29.749373 BFGS: 59 12:26:46 -56.214227 30.743913 BFGS: 60 12:26:46 -56.491306 31.748363 BFGS: 61 12:26:46 -56.768100 32.775267 BFGS: 62 12:26:46 -57.044709 33.803450 BFGS: 63 12:26:46 -57.321818 34.873768 BFGS: 64 12:26:46 -57.598348 35.909848 BFGS: 65 12:26:46 -57.873284 37.034729 BFGS: 66 12:26:46 -58.147915 38.063146 BFGS: 67 12:26:46 -58.420640 39.206968 BFGS: 68 12:26:46 -58.693423 40.275505 BFGS: 69 12:26:46 -58.965929 41.404632 BFGS: 70 12:26:46 -59.238230 42.517835 BFGS: 71 12:26:46 -59.510534 43.650801 BFGS: 72 12:26:46 -59.783031 44.783615 BFGS: 73 12:26:46 -60.055906 45.927039 BFGS: 74 12:26:46 -60.328997 47.077268 BFGS: 75 12:26:46 -60.602201 48.237473 BFGS: 76 12:26:46 -60.875955 49.406484 BFGS: 77 12:26:46 -61.149316 50.586609 BFGS: 78 12:26:46 -61.421701 51.770181 BFGS: 79 12:26:46 -61.693184 52.962318 BFGS: 80 12:26:46 -61.963390 54.153898 BFGS: 81 12:26:46 -62.232677 55.351511 BFGS: 82 12:26:46 -62.500276 56.546879 BFGS: 83 12:26:46 -62.766132 57.746878 BFGS: 84 12:26:46 -63.029143 58.935567 BFGS: 85 12:26:46 -63.288527 60.127510 BFGS: 86 12:26:46 -63.544302 61.293739 BFGS: 87 12:26:46 -63.796162 62.468180 BFGS: 88 12:26:46 -64.043389 63.599356 BFGS: 89 12:26:46 -64.285720 64.749670 BFGS: 90 12:26:46 -64.523617 65.824881 BFGS: 91 12:26:46 -64.756697 66.945355 BFGS: 92 12:26:46 -64.986379 67.942034 BFGS: 93 12:26:46 -65.211356 69.028045 BFGS: 94 12:26:46 -65.434300 69.942663 BFGS: 95 12:26:46 -65.655082 70.951075 BFGS: 96 12:26:46 -65.875505 71.823301 BFGS: 97 12:26:46 -66.095791 72.733043 BFGS: 98 12:26:46 -66.317723 73.565633 BFGS: 99 12:26:46 -66.540040 74.396771 BFGS: 100 12:26:46 -66.763293 75.186664 BFGS: 101 12:26:46 -66.987819 75.965070 BFGS: 102 12:26:46 -67.212627 76.715600 BFGS: 103 12:26:46 -67.438392 77.450430 BFGS: 104 12:26:46 -67.664760 78.163143 BFGS: 105 12:26:46 -67.891488 78.863808 BFGS: 106 12:26:47 -68.118853 79.543437 BFGS: 107 12:26:47 -68.347027 80.213271 BFGS: 108 12:26:47 -68.575994 80.866017 BFGS: 109 12:26:47 -68.806304 81.509200 BFGS: 110 12:26:47 -69.038031 82.133010 BFGS: 111 12:26:47 -69.272311 82.748955 BFGS: 112 12:26:47 -69.508072 83.346892 BFGS: 113 12:26:47 -69.747146 83.927144 BFGS: 114 12:26:47 -69.988690 84.495890 BFGS: 115 12:26:47 -70.233899 85.039864 BFGS: 116 12:26:47 -70.481060 85.564395 BFGS: 117 12:26:47 -70.731138 86.054806 BFGS: 118 12:26:47 -70.984509 86.518157 BFGS: 119 12:26:47 -71.241443 86.950325 BFGS: 120 12:26:47 -71.501652 87.351120 BFGS: 121 12:26:47 -71.766586 87.710794 BFGS: 122 12:26:47 -72.036783 88.044678 BFGS: 123 12:26:47 -72.313922 88.946769 BFGS: 124 12:26:47 -72.599873 89.883790 BFGS: 125 12:26:47 -72.898171 90.843063 BFGS: 126 12:26:47 -73.207785 92.413768 BFGS: 127 12:26:47 -73.539096 93.974621 BFGS: 128 12:26:47 -73.890389 95.480272 BFGS: 129 12:26:47 -74.274976 96.968917 BFGS: 130 12:26:47 -74.687804 98.377389 BFGS: 131 12:26:47 -75.144671 99.775071 BFGS: 132 12:26:47 -75.628766 101.072060 BFGS: 133 12:26:47 -76.163691 102.374013 BFGS: 134 12:26:47 -76.722551 103.566789 BFGS: 135 12:26:47 -77.341425 104.789258 BFGS: 136 12:26:47 -77.985745 105.862944 BFGS: 137 12:26:47 -78.661614 106.926141 BFGS: 138 12:26:47 -79.349635 107.772114 BFGS: 139 12:26:47 -80.075371 108.637265 BFGS: 140 12:26:47 -80.826948 109.245541 BFGS: 141 12:26:47 -81.623882 109.886461 BFGS: 142 12:26:47 -82.467770 110.293691 BFGS: 143 12:26:47 -83.370258 110.699027 BFGS: 144 12:26:47 -84.337025 110.938406 BFGS: 145 12:26:47 -85.367586 111.132108 BFGS: 146 12:26:47 -86.459780 111.212328 BFGS: 147 12:26:47 -87.604327 111.236479 BFGS: 148 12:26:47 -88.793579 111.193162 BFGS: 149 12:26:47 -90.018089 111.099614 BFGS: 150 12:26:47 -91.264737 110.981386 BFGS: 151 12:26:47 -92.529019 110.825098 BFGS: 152 12:26:48 -93.805328 110.661386 BFGS: 153 12:26:48 -95.086244 110.482223 BFGS: 154 12:26:48 -96.377714 110.316219 BFGS: 155 12:26:48 -97.670002 110.117201 BFGS: 156 12:26:48 -98.971875 109.959742 BFGS: 157 12:26:48 -100.273124 109.750134 BFGS: 158 12:26:48 -101.599826 109.592513 BFGS: 159 12:26:48 -102.917898 109.327156 BFGS: 160 12:26:48 -104.292766 109.122539 BFGS: 161 12:26:48 -105.661155 108.792839 BFGS: 162 12:26:48 -107.138756 108.697670 BFGS: 163 12:26:48 -108.612754 110.086717 BFGS: 164 12:26:48 -110.271130 111.205351 BFGS: 165 12:26:48 -111.912598 112.315811 BFGS: 166 12:26:48 -113.816197 112.966100 BFGS: 167 12:26:48 -115.722634 113.592857 BFGS: 168 12:26:48 -117.940751 113.645291 BFGS: 169 12:26:48 -120.222723 113.560307 BFGS: 170 12:26:48 -122.810685 112.906827 BFGS: 171 12:26:48 -125.504780 112.014320 BFGS: 172 12:26:48 -128.424044 110.703034 BFGS: 173 12:26:48 -131.429311 109.088241 BFGS: 174 12:26:48 -134.516232 107.299600 BFGS: 175 12:26:48 -137.625462 105.199977 BFGS: 176 12:26:49 -140.688473 103.166422 BFGS: 177 12:26:49 -143.712896 100.880419 BFGS: 178 12:26:49 -146.609617 98.752250 BFGS: 179 12:26:49 -149.428888 96.500207 BFGS: 180 12:26:49 -152.101829 94.408252 BFGS: 181 12:26:49 -154.684748 92.275394 BFGS: 182 12:26:49 -157.135354 90.266249 BFGS: 183 12:26:49 -159.501050 88.261032 BFGS: 184 12:26:49 -161.771839 86.334906 BFGS: 185 12:26:49 -163.978368 84.426341 BFGS: 186 12:26:49 -166.117657 82.576013 BFGS: 187 12:26:49 -168.212558 80.752156 BFGS: 188 12:26:49 -170.263221 78.953556 BFGS: 189 12:26:49 -172.286594 77.167073 BFGS: 190 12:26:49 -174.284527 75.403002 BFGS: 191 12:26:49 -176.265399 74.077156 BFGS: 192 12:26:49 -178.232345 72.907974 BFGS: 193 12:26:49 -180.191010 71.738968 BFGS: 194 12:26:49 -182.142544 70.562586 BFGS: 195 12:26:49 -184.090458 69.373308 BFGS: 196 12:26:49 -186.036723 68.178787 BFGS: 197 12:26:49 -187.983970 66.965570 BFGS: 198 12:26:49 -189.931880 65.753053 BFGS: 199 12:26:49 -191.883733 64.525972 BFGS: 200 12:26:49 -193.839583 63.286446 BFGS: 201 12:26:49 -195.800666 62.031867 BFGS: 202 12:26:49 -197.767630 60.767908 BFGS: 203 12:26:49 -199.739420 59.491181 BFGS: 204 12:26:49 -201.719095 58.190080 BFGS: 205 12:26:49 -203.703241 56.889369 BFGS: 206 12:26:50 -205.695174 55.582363 BFGS: 207 12:26:50 -207.693474 54.261923 BFGS: 208 12:26:50 -209.695865 52.936608 BFGS: 209 12:26:50 -211.705117 51.604704 BFGS: 210 12:26:50 -213.718720 50.267695 BFGS: 211 12:26:50 -215.736785 48.928663 BFGS: 212 12:26:50 -217.757918 47.585965 BFGS: 213 12:26:50 -219.780945 46.235712 BFGS: 214 12:26:50 -221.798968 44.898218 BFGS: 215 12:26:50 -223.822536 43.577038 BFGS: 216 12:26:50 -225.842980 42.251489 BFGS: 217 12:26:50 -227.869006 40.946524 BFGS: 218 12:26:50 -229.886058 39.599586 BFGS: 219 12:26:50 -231.899191 38.324980 BFGS: 220 12:26:50 -233.903728 37.040353 BFGS: 221 12:26:50 -235.916746 35.787097 BFGS: 222 12:26:50 -237.909882 34.529425 BFGS: 223 12:26:50 -239.915379 33.301722 BFGS: 224 12:26:50 -241.899797 32.067125 BFGS: 225 12:26:50 -243.894162 30.885723 BFGS: 226 12:26:50 -245.868722 30.267649 BFGS: 227 12:26:50 -247.851004 29.663926 BFGS: 228 12:26:50 -249.816648 29.071884 BFGS: 229 12:26:50 -251.790855 28.469920 BFGS: 230 12:26:50 -253.753825 27.870915 BFGS: 231 12:26:50 -255.719263 27.262709 BFGS: 232 12:26:50 -257.675708 26.650429 BFGS: 233 12:26:50 -259.629766 26.026190 BFGS: 234 12:26:50 -261.575733 25.389870 BFGS: 235 12:26:50 -263.518216 24.734680 BFGS: 236 12:26:50 -265.447331 24.062928 BFGS: 237 12:26:50 -267.283350 23.398332 BFGS: 238 12:26:50 -269.011671 22.741612 BFGS: 239 12:26:50 -270.631409 22.095926 BFGS: 240 12:26:50 -272.140523 21.464429 BFGS: 241 12:26:50 -273.540680 20.849580 BFGS: 242 12:26:50 -274.835310 20.253637 BFGS: 243 12:26:50 -276.027487 19.679142 BFGS: 244 12:26:50 -277.122903 19.123473 BFGS: 245 12:26:50 -278.125055 18.589536 BFGS: 246 12:26:50 -279.039599 18.076270 BFGS: 247 12:26:51 -279.870974 17.586064 BFGS: 248 12:26:51 -280.623861 17.112930 BFGS: 249 12:26:51 -281.302236 16.660618 BFGS: 250 12:26:51 -281.910553 16.227362 BFGS: 251 12:26:51 -282.452517 15.814509 BFGS: 252 12:26:51 -282.931010 15.421867 BFGS: 253 12:26:51 -283.349448 15.048431 BFGS: 254 12:26:51 -283.710947 14.694988 BFGS: 255 12:26:51 -284.018723 14.361845 BFGS: 256 12:26:51 -284.276094 14.052481 BFGS: 257 12:26:51 -284.486895 13.764136 BFGS: 258 12:26:51 -284.656023 13.503993 BFGS: 259 12:26:51 -284.790628 13.275165 BFGS: 260 12:26:51 -284.902637 13.086185 BFGS: 261 12:26:51 -285.014877 12.957588 BFGS: 262 12:26:51 -285.172574 12.944180 BFGS: 263 12:26:51 -285.456337 13.175809 BFGS: 264 12:26:51 -285.855670 13.775624 BFGS: 265 12:26:51 -286.162204 14.428621 BFGS: 266 12:26:51 -286.429503 15.145361 BFGS: 267 12:26:51 -286.663825 15.900260 BFGS: 268 12:26:51 -286.872525 16.648562 BFGS: 269 12:26:51 -287.074987 17.340528 BFGS: 270 12:26:51 -287.300439 17.925020 BFGS: 271 12:26:51 -287.571730 18.382010 BFGS: 272 12:26:51 -287.894621 18.708471 BFGS: 273 12:26:52 -288.264797 18.910821 BFGS: 274 12:26:52 -288.675348 18.991003 BFGS: 275 12:26:52 -289.121351 18.949136 BFGS: 276 12:26:52 -289.597480 18.777848 BFGS: 277 12:26:52 -290.105276 18.467298 BFGS: 278 12:26:52 -290.641076 18.122862 BFGS: 279 12:26:52 -291.202993 18.299911 BFGS: 280 12:26:52 -291.733199 18.227192 BFGS: 281 12:26:52 -292.227970 17.926559 BFGS: 282 12:26:52 -292.711868 17.474266 BFGS: 283 12:26:52 -293.212660 16.957155 BFGS: 284 12:26:52 -293.728200 16.409226 BFGS: 285 12:26:52 -294.282742 15.884881 BFGS: 286 12:26:52 -294.861294 15.364994 BFGS: 287 12:26:52 -295.490502 14.880553 BFGS: 288 12:26:52 -296.144706 14.392195 BFGS: 289 12:26:52 -296.852493 13.928973 BFGS: 290 12:26:52 -297.577570 13.452983 BFGS: 291 12:26:52 -298.359599 12.989585 BFGS: 292 12:26:52 -299.134740 12.502040 BFGS: 293 12:26:52 -299.971186 12.015523 BFGS: 294 12:26:52 -300.760662 11.495503 BFGS: 295 12:26:53 -301.600143 10.972224 BFGS: 296 12:26:53 -302.370377 10.404826 BFGS: 297 12:26:53 -303.155394 9.838117 BFGS: 298 12:26:53 -303.876470 9.213541 BFGS: 299 12:26:53 -304.563069 8.604959 BFGS: 300 12:26:53 -305.205856 7.931873 BFGS: 301 12:26:53 -305.760019 7.329918 BFGS: 302 12:26:53 -306.261568 6.731068 BFGS: 303 12:26:53 -306.686860 6.264967 BFGS: 304 12:26:53 -307.076912 5.895920 BFGS: 305 12:26:53 -307.431187 5.750982 BFGS: 306 12:26:53 -307.806883 5.860567 BFGS: 307 12:26:53 -308.221784 6.401711 BFGS: 308 12:26:53 -308.699246 7.223126 BFGS: 309 12:26:53 -309.213141 7.995831 BFGS: 310 12:26:53 -309.539538 8.195936 BFGS: 311 12:26:53 -309.843117 8.238337 BFGS: 312 12:26:53 -310.118937 8.009771 BFGS: 313 12:26:53 -310.380457 7.676646 BFGS: 314 12:26:53 -310.624605 7.091252 BFGS: 315 12:26:53 -310.851167 6.319940 BFGS: 316 12:26:53 -310.966789 5.916289 BFGS: 317 12:26:53 -311.050654 6.024417 BFGS: 318 12:26:53 -311.065326 6.097157 BFGS: 319 12:26:53 -311.075845 6.289790 BFGS: 320 12:26:53 -311.092389 6.446307 BFGS: 321 12:26:53 -311.113481 6.594884 BFGS: 322 12:26:53 -311.127738 6.563947 BFGS: 323 12:26:53 -311.140918 6.526217 BFGS: 324 12:26:53 -311.155737 6.449764 BFGS: 325 12:26:53 -311.170668 6.520252 BFGS: 326 12:26:53 -311.183178 6.617619 BFGS: 327 12:26:53 -311.193077 6.784724 BFGS: 328 12:26:53 -311.207001 6.945202 BFGS: 329 12:26:53 -311.231048 7.137043 BFGS: 330 12:26:53 -311.272986 7.273276 BFGS: 331 12:26:53 -311.336383 7.259846 BFGS: 332 12:26:53 -311.436794 6.978088 BFGS: 333 12:26:53 -311.610021 6.311002 BFGS: 334 12:26:53 -311.914367 6.374368 BFGS: 335 12:26:53 -312.492605 6.958655 BFGS: 336 12:26:53 -312.811035 6.681467 BFGS: 337 12:26:54 -313.082579 6.144592 BFGS: 338 12:26:54 -313.329312 5.444542 BFGS: 339 12:26:54 -313.552304 4.683009 BFGS: 340 12:26:54 -313.748665 3.909978 BFGS: 341 12:26:54 -313.917550 3.289979 BFGS: 342 12:26:54 -314.057973 2.686214 BFGS: 343 12:26:54 -314.169268 2.096039 BFGS: 344 12:26:54 -314.251202 1.576767 BFGS: 345 12:26:54 -314.303402 1.472167 BFGS: 346 12:26:54 -314.325529 1.362873 BFGS: 347 12:26:54 -314.326848 1.329317 BFGS: 348 12:26:54 -314.327787 1.306819 BFGS: 349 12:26:54 -314.330956 1.327576 BFGS: 350 12:26:54 -314.335966 1.433771 BFGS: 351 12:26:54 -314.346685 1.575900 BFGS: 352 12:26:54 -314.368164 1.728063 BFGS: 353 12:26:54 -314.415833 1.866218 BFGS: 354 12:26:54 -314.518716 1.893463 BFGS: 355 12:26:54 -314.658636 1.709700 BFGS: 356 12:26:54 -314.793992 1.632092 BFGS: 357 12:26:54 -314.919486 1.552414 BFGS: 358 12:26:54 -315.034073 1.323866 BFGS: 359 12:26:54 -315.127369 0.996246 BFGS: 360 12:26:54 -315.191014 0.628275 BFGS: 361 12:26:54 -315.221790 0.201390 BFGS: 362 12:26:54 -315.225047 0.038951 BFGS: 363 12:26:54 -315.225119 0.019871 BFGS: 364 12:26:54 -315.225141 0.006288 BFGS: 365 12:26:54 -315.225142 0.003475 BFGS: 366 12:26:54 -315.225142 0.000478 BFGS: 367 12:26:54 -315.225142 0.000216 BFGS: 368 12:26:54 -315.225142 0.000080 BFGS: 369 12:26:54 -315.225142 0.000025 BFGS: 370 12:26:54 -315.225142 0.000009 BFGS: 371 12:26:54 -315.225142 0.000003 BFGS: 372 12:26:54 -315.225142 0.000001 BFGS: 373 12:26:54 -315.225142 0.000001 BFGS: 374 12:26:54 -315.225142 0.000000 BFGS: 375 12:26:54 -315.225142 0.000000 BFGS: 376 12:26:54 -315.225142 0.000000 BFGS: 377 12:26:54 -315.225142 0.000000 BFGS: 378 12:26:54 -315.225142 0.000000 BFGS: 379 12:26:54 -315.225142 0.000000 BFGS: 380 12:26:55 -315.225142 0.000000 BFGS: 381 12:26:55 -315.225142 0.000000 Minimization converged after 381 steps. Maximum force component: 1.0546638365335397e-08 eV/Angstrom Maximum stress component: 4.3037855828591304e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I'] basis = [[8.12774005e-01 5.00000000e-01 9.45339815e-01] [1.87225995e-01 1.43920431e-11 5.54660185e-01] [1.87225995e-01 5.00000000e-01 5.46601849e-02] [8.12774005e-01 1.00000000e+00 4.45339815e-01] [5.00000000e-01 2.47985653e-01 5.00000000e-01] [5.00000000e-01 7.47985653e-01 5.89721011e-13] [5.00000000e-01 7.52014347e-01 5.00000000e-01] [5.00000000e-01 2.52014347e-01 1.00000000e+00] [8.75058325e-01 1.00000000e+00 1.33486303e-01] [1.24941675e-01 5.00000000e-01 3.66513697e-01] [1.24941675e-01 1.24438237e-11 8.66513697e-01] [8.75058325e-01 5.00000000e-01 6.33486303e-01] [6.57443337e-01 5.00000000e-01 2.69943406e-01] [3.42556663e-01 1.00000000e+00 2.30056594e-01] [3.42556663e-01 5.00000000e-01 7.30056594e-01] [6.57443337e-01 1.95263805e-11 7.69943406e-01]] cellpar = Cell([[4.478317942949733, 4.4426637304140046e-17, 3.031962949336346], [2.894083898577583e-17, 3.935965202608275, 2.797983499995229e-17], [-5.189980876529362, 8.591132731787279e-17, 5.475749096642988]]) forces = [[-7.72173267e-10 -2.01253116e-09 2.06845334e-09] [ 7.72173267e-10 -2.01253116e-09 -2.06845334e-09] [ 7.72173267e-10 2.01253116e-09 -2.06845334e-09] [-7.72173267e-10 2.01253116e-09 2.06845334e-09] [-1.05466384e-08 1.29950840e-09 -4.35514959e-09] [ 1.05466384e-08 1.29950840e-09 4.35514959e-09] [ 1.05466384e-08 -1.29950840e-09 4.35514959e-09] [-1.05466384e-08 -1.29950840e-09 -4.35514959e-09] [ 5.81319819e-09 8.55866147e-10 2.73650566e-10] [-5.81319819e-09 8.55866147e-10 -2.73650566e-10] [-5.81319819e-09 -8.55866147e-10 -2.73650566e-10] [ 5.81319819e-09 -8.55866147e-10 2.73650566e-10] [ 3.33936848e-09 9.81460903e-09 -2.62818877e-09] [-3.33936848e-09 9.81460903e-09 2.62818877e-09] [-3.33936848e-09 -9.81460903e-09 2.62818877e-09] [ 3.33936848e-09 -9.81460903e-09 -2.62818877e-09]] stress = [ 1.60322353e-10 4.54808246e-11 4.30378558e-10 -1.29605230e-27 1.51354817e-10 -1.13511241e-27] energy per atom = -19.70157136114115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_oP8_62_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_oC16_63_ac_g. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP16_14_2e_2e, while relaxed is AB_mC16_12_gi_2i. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.