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 16:10:47 -46.089827 3.7531 BFGS: 1 16:10:47 -47.551337 4.1454 BFGS: 2 16:10:47 -48.750914 4.2298 BFGS: 3 16:10:47 -49.784222 4.1600 BFGS: 4 16:10:47 -50.638989 3.9389 BFGS: 5 16:10:47 -51.303371 3.5843 BFGS: 6 16:10:47 -51.811560 3.1647 BFGS: 7 16:10:47 -52.226950 2.7486 BFGS: 8 16:10:47 -52.591832 2.3700 BFGS: 9 16:10:48 -52.923776 2.0727 BFGS: 10 16:10:48 -53.232321 1.9787 BFGS: 11 16:10:48 -53.526910 1.9017 BFGS: 12 16:10:48 -53.817087 1.8418 BFGS: 13 16:10:48 -54.109814 1.7962 BFGS: 14 16:10:48 -54.408835 1.9451 BFGS: 15 16:10:48 -54.715311 2.1133 BFGS: 16 16:10:48 -55.028892 2.2789 BFGS: 17 16:10:48 -55.347607 2.4451 BFGS: 18 16:10:48 -55.668664 2.6136 BFGS: 19 16:10:48 -55.995065 2.7826 BFGS: 20 16:10:48 -56.332353 2.9559 BFGS: 21 16:10:48 -56.688113 3.1217 BFGS: 22 16:10:48 -57.069104 3.2828 BFGS: 23 16:10:48 -57.483565 3.4292 BFGS: 24 16:10:48 -57.940582 3.5577 BFGS: 25 16:10:48 -58.448606 3.6593 BFGS: 26 16:10:48 -59.014916 3.7369 BFGS: 27 16:10:48 -59.642579 3.7846 BFGS: 28 16:10:48 -60.334356 3.8019 BFGS: 29 16:10:48 -61.090504 3.7910 BFGS: 30 16:10:48 -61.909021 3.7692 BFGS: 31 16:10:48 -62.788046 3.7170 BFGS: 32 16:10:48 -63.724601 3.6404 BFGS: 33 16:10:48 -64.709247 3.5567 BFGS: 34 16:10:48 -65.733593 3.5259 BFGS: 35 16:10:48 -66.791768 3.4839 BFGS: 36 16:10:48 -67.878655 3.4371 BFGS: 37 16:10:48 -68.989131 3.6243 BFGS: 38 16:10:48 -70.119022 3.8623 BFGS: 39 16:10:48 -71.267119 4.1015 BFGS: 40 16:10:48 -72.431750 4.3412 BFGS: 41 16:10:48 -73.613996 4.5826 BFGS: 42 16:10:48 -74.813003 4.8298 BFGS: 43 16:10:48 -76.028268 5.0744 BFGS: 44 16:10:48 -77.262963 5.3162 BFGS: 45 16:10:48 -78.518013 5.5652 BFGS: 46 16:10:48 -79.794263 5.8069 BFGS: 47 16:10:48 -81.094718 6.0510 BFGS: 48 16:10:48 -82.420380 6.2987 BFGS: 49 16:10:48 -83.773474 6.5511 BFGS: 50 16:10:48 -85.156051 6.8025 BFGS: 51 16:10:48 -86.568192 7.0573 BFGS: 52 16:10:48 -88.010858 7.3091 BFGS: 53 16:10:48 -89.485210 7.5619 BFGS: 54 16:10:48 -90.992584 7.8316 BFGS: 55 16:10:48 -92.528630 8.0861 BFGS: 56 16:10:48 -94.098723 8.3455 BFGS: 57 16:10:48 -95.703565 8.6041 BFGS: 58 16:10:48 -97.343768 8.8673 BFGS: 59 16:10:49 -99.018480 9.1264 BFGS: 60 16:10:49 -100.729593 9.3866 BFGS: 61 16:10:49 -102.477974 9.6470 BFGS: 62 16:10:49 -104.265166 9.9075 BFGS: 63 16:10:49 -106.092337 10.1699 BFGS: 64 16:10:49 -107.961267 10.4367 BFGS: 65 16:10:49 -109.872290 10.7033 BFGS: 66 16:10:49 -111.828896 10.9852 BFGS: 67 16:10:49 -113.828382 11.2636 BFGS: 68 16:10:49 -115.875194 11.5389 BFGS: 69 16:10:49 -117.972666 11.8207 BFGS: 70 16:10:49 -120.119111 12.1002 BFGS: 71 16:10:49 -122.318482 12.3793 BFGS: 72 16:10:49 -124.568965 12.6652 BFGS: 73 16:10:49 -126.870168 12.9594 BFGS: 74 16:10:49 -129.217283 13.2412 BFGS: 75 16:10:49 -131.611312 13.5163 BFGS: 76 16:10:49 -134.051869 13.7813 BFGS: 77 16:10:49 -136.537219 14.0407 BFGS: 78 16:10:49 -139.062773 14.2822 BFGS: 79 16:10:49 -141.624891 14.5123 BFGS: 80 16:10:50 -144.216442 14.7173 BFGS: 81 16:10:50 -146.832181 14.8961 BFGS: 82 16:10:50 -149.464058 15.0521 BFGS: 83 16:10:50 -152.099721 15.1778 BFGS: 84 16:10:50 -154.723316 15.2664 BFGS: 85 16:10:50 -157.315392 15.3309 BFGS: 86 16:10:50 -159.778581 15.3809 BFGS: 87 16:10:50 -162.197701 15.3937 BFGS: 88 16:10:51 -164.571968 15.3778 BFGS: 89 16:10:51 -166.891674 15.3289 BFGS: 90 16:10:51 -169.146895 15.2417 BFGS: 91 16:10:51 -171.333291 15.1249 BFGS: 92 16:10:51 -173.444612 14.9709 BFGS: 93 16:10:51 -175.478293 14.7846 BFGS: 94 16:10:51 -177.432325 14.5686 BFGS: 95 16:10:51 -179.305205 14.3180 BFGS: 96 16:10:51 -181.099386 14.0438 BFGS: 97 16:10:51 -182.817746 13.7487 BFGS: 98 16:10:52 -184.463921 13.4307 BFGS: 99 16:10:52 -186.046141 13.0863 BFGS: 100 16:10:52 -187.573369 12.7277 BFGS: 101 16:10:52 -189.055667 12.3630 BFGS: 102 16:10:52 -190.503121 11.9833 BFGS: 103 16:10:52 -191.926203 11.6045 BFGS: 104 16:10:52 -193.337452 11.2493 BFGS: 105 16:10:53 -194.727266 10.8814 BFGS: 106 16:10:53 -196.088178 10.5390 BFGS: 107 16:10:53 -197.434568 10.2064 BFGS: 108 16:10:53 -198.780380 9.8687 BFGS: 109 16:10:53 -200.134005 9.5291 BFGS: 110 16:10:53 -201.504468 9.1850 BFGS: 111 16:10:54 -202.900605 8.8492 BFGS: 112 16:10:54 -204.308458 8.5281 BFGS: 113 16:10:54 -205.719219 8.3771 BFGS: 114 16:10:54 -207.138015 8.2834 BFGS: 115 16:10:54 -208.566213 8.1983 BFGS: 116 16:10:54 -210.006878 8.1326 BFGS: 117 16:10:55 -211.468535 8.0733 BFGS: 118 16:10:55 -212.950755 7.9997 BFGS: 119 16:10:55 -214.451002 8.0407 BFGS: 120 16:10:55 -215.964537 8.7712 BFGS: 121 16:10:55 -217.484826 9.4387 BFGS: 122 16:10:55 -218.997601 10.0284 BFGS: 123 16:10:55 -220.490788 10.5328 BFGS: 124 16:10:56 -221.946385 10.9465 BFGS: 125 16:10:56 -223.339024 11.2645 BFGS: 126 16:10:56 -224.687544 11.5242 BFGS: 127 16:10:56 -225.994706 11.7196 BFGS: 128 16:10:56 -227.263493 11.8959 BFGS: 129 16:10:56 -228.494492 12.0546 BFGS: 130 16:10:56 -229.693380 12.2184 BFGS: 131 16:10:56 -230.866487 12.4010 BFGS: 132 16:10:56 -232.023163 12.6222 BFGS: 133 16:10:57 -233.169238 12.8706 BFGS: 134 16:10:57 -234.312221 13.1802 BFGS: 135 16:10:57 -235.455554 13.5339 BFGS: 136 16:10:57 -236.603846 13.9402 BFGS: 137 16:10:57 -237.760915 14.3847 BFGS: 138 16:10:57 -238.924472 14.8794 BFGS: 139 16:10:57 -240.095679 15.4085 BFGS: 140 16:10:57 -241.269429 15.9782 BFGS: 141 16:10:57 -242.441706 16.5522 BFGS: 142 16:10:57 -243.605618 17.1559 BFGS: 143 16:10:57 -244.751605 17.7289 BFGS: 144 16:10:57 -245.869303 18.3449 BFGS: 145 16:10:57 -246.948829 18.8500 BFGS: 146 16:10:57 -247.986587 19.4092 BFGS: 147 16:10:57 -248.968204 19.7919 BFGS: 148 16:10:57 -249.898326 20.2045 BFGS: 149 16:10:57 -250.772342 20.4433 BFGS: 150 16:10:57 -251.604115 20.6561 BFGS: 151 16:10:57 -252.396023 20.7370 BFGS: 152 16:10:57 -253.167256 20.7826 BFGS: 153 16:10:58 -253.925522 20.7548 BFGS: 154 16:10:58 -254.685325 20.7041 BFGS: 155 16:10:58 -255.453612 20.6217 BFGS: 156 16:10:58 -256.238241 20.5355 BFGS: 157 16:10:58 -257.045184 20.4565 BFGS: 158 16:10:58 -257.877316 20.4080 BFGS: 159 16:10:58 -258.733590 20.3700 BFGS: 160 16:10:58 -259.600927 20.3642 BFGS: 161 16:10:58 -260.482767 20.3758 BFGS: 162 16:10:59 -261.376178 20.4122 BFGS: 163 16:10:59 -262.285358 20.7607 BFGS: 164 16:10:59 -263.211885 21.8781 BFGS: 165 16:10:59 -264.160172 23.1448 BFGS: 166 16:10:59 -265.131979 24.5992 BFGS: 167 16:10:59 -266.132661 26.2240 BFGS: 168 16:10:59 -267.164039 28.0949 BFGS: 169 16:10:59 -268.233021 30.2104 BFGS: 170 16:11:00 -269.346155 32.5930 BFGS: 171 16:11:00 -270.517830 35.2445 BFGS: 172 16:11:00 -271.772988 38.1635 BFGS: 173 16:11:00 -273.180161 41.3537 BFGS: 174 16:11:00 -274.762812 44.0075 BFGS: 175 16:11:00 -276.588931 44.6781 BFGS: 176 16:11:00 -278.724064 42.7538 BFGS: 177 16:11:00 -280.968834 39.1169 BFGS: 178 16:11:00 -282.843310 35.4592 BFGS: 179 16:11:00 -284.639815 31.5492 BFGS: 180 16:11:01 -286.175918 28.0833 BFGS: 181 16:11:01 -287.683074 24.2474 BFGS: 182 16:11:01 -288.924931 20.8453 BFGS: 183 16:11:01 -290.039026 17.3178 BFGS: 184 16:11:02 -290.926254 14.0543 BFGS: 185 16:11:02 -291.640635 10.8804 BFGS: 186 16:11:02 -292.158383 8.0349 BFGS: 187 16:11:02 -292.553921 5.7476 BFGS: 188 16:11:03 -292.850990 4.8168 BFGS: 189 16:11:03 -293.120490 4.4177 BFGS: 190 16:11:03 -293.385068 4.1226 BFGS: 191 16:11:03 -293.663814 3.8851 BFGS: 192 16:11:04 -293.963332 3.7361 BFGS: 193 16:11:04 -294.285101 3.6601 BFGS: 194 16:11:04 -294.630137 3.6074 BFGS: 195 16:11:04 -294.991634 3.6418 BFGS: 196 16:11:05 -295.364332 3.7230 BFGS: 197 16:11:05 -295.740883 4.0806 BFGS: 198 16:11:06 -296.106777 4.6832 BFGS: 199 16:11:06 -296.448199 5.3226 BFGS: 200 16:11:06 -296.808412 5.8460 BFGS: 201 16:11:07 -297.198490 5.7651 BFGS: 202 16:11:07 -297.541807 5.3880 BFGS: 203 16:11:07 -297.890286 4.8984 BFGS: 204 16:11:08 -298.198899 4.4076 BFGS: 205 16:11:08 -298.469028 3.9428 BFGS: 206 16:11:08 -298.720211 3.4584 BFGS: 207 16:11:08 -298.967024 2.8459 BFGS: 208 16:11:08 -299.202178 2.1292 BFGS: 209 16:11:08 -299.366193 1.5407 BFGS: 210 16:11:09 -299.474815 1.0726 BFGS: 211 16:11:09 -299.555258 0.8549 BFGS: 212 16:11:09 -299.619877 0.7169 BFGS: 213 16:11:09 -299.667597 0.6447 BFGS: 214 16:11:09 -299.720643 1.0754 BFGS: 215 16:11:09 -299.757325 1.1647 BFGS: 216 16:11:09 -299.784896 0.9681 BFGS: 217 16:11:09 -299.797921 0.7606 BFGS: 218 16:11:09 -299.803610 0.5826 BFGS: 219 16:11:09 -299.805983 0.4026 BFGS: 220 16:11:09 -299.806869 0.2852 BFGS: 221 16:11:09 -299.807316 0.2416 BFGS: 222 16:11:09 -299.808070 0.2248 BFGS: 223 16:11:10 -299.808761 0.2208 BFGS: 224 16:11:10 -299.809462 0.2122 BFGS: 225 16:11:10 -299.810075 0.2290 BFGS: 226 16:11:10 -299.810598 0.2217 BFGS: 227 16:11:10 -299.810980 0.1774 BFGS: 228 16:11:10 -299.811179 0.1340 BFGS: 229 16:11:10 -299.811472 0.0670 BFGS: 230 16:11:10 -299.811664 0.0753 BFGS: 231 16:11:10 -299.811911 0.0651 BFGS: 232 16:11:10 -299.812018 0.0392 BFGS: 233 16:11:10 -299.812052 0.0166 BFGS: 234 16:11:10 -299.812058 0.0125 BFGS: 235 16:11:11 -299.812061 0.0143 BFGS: 236 16:11:11 -299.812064 0.0117 BFGS: 237 16:11:11 -299.812066 0.0061 BFGS: 238 16:11:11 -299.812068 0.0021 BFGS: 239 16:11:11 -299.812068 0.0009 BFGS: 240 16:11:11 -299.812068 0.0004 BFGS: 241 16:11:11 -299.812068 0.0001 BFGS: 242 16:11:11 -299.812068 0.0000 BFGS: 243 16:11:11 -299.812068 0.0000 BFGS: 244 16:11:11 -299.812068 0.0000 BFGS: 245 16:11:12 -299.812068 0.0000 BFGS: 246 16:11:12 -299.812068 0.0000 BFGS: 247 16:11:12 -299.812068 0.0000 BFGS: 248 16:11:12 -299.812068 0.0000 Minimization converged after 248 steps. Maximum force component: 5.561274432080315e-09 eV/Angstrom Maximum stress component: 3.356553673959868e-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([[15.047968805211639, -7.693574464488673e-17, -0.7993347356192197], [-2.768206758346415e-17, 2.5878972528933484, 5.735272473019562e-19], [-7.578053261213341, 3.42914822123991e-17, 4.586974321501124]]) forces = [[-2.64842849e-09 -1.43134932e-09 5.56127443e-09] [ 2.64842849e-09 -1.43134932e-09 -5.56127443e-09] [ 2.64842849e-09 1.43134932e-09 -5.56127443e-09] [-2.64842849e-09 1.43134932e-09 5.56127443e-09] [-5.09306346e-09 -4.78093252e-09 -3.18982566e-09] [ 5.09306346e-09 -4.78093252e-09 3.18982566e-09] [ 5.09306346e-09 4.78093252e-09 3.18982566e-09] [-5.09306346e-09 4.78093252e-09 -3.18982566e-09] [-4.79486794e-09 -2.64669959e-09 -1.10539002e-09] [ 4.79486794e-09 -2.64669959e-09 1.10539002e-09] [ 4.79486794e-09 2.64669959e-09 1.10539002e-09] [-4.79486794e-09 2.64669959e-09 -1.10539002e-09] [ 1.57479903e-09 -3.65252980e-09 -5.29245443e-09] [-1.57479903e-09 -3.65252980e-09 5.29245443e-09] [-1.57479903e-09 3.65252980e-09 5.29245443e-09] [ 1.57479903e-09 3.65252980e-09 -5.29245443e-09]] stress = [-3.35655367e-10 8.35323967e-11 -1.55993903e-10 -3.35259941e-28 -4.67222392e-11 -3.55918353e-27] energy per atom = -18.738254257001998 =============================================== ==== 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 16:11:16 -47.547519 4.1563 BFGS: 1 16:11:16 -48.784274 4.5186 BFGS: 2 16:11:16 -49.868127 4.6576 BFGS: 3 16:11:16 -50.861685 4.6825 BFGS: 4 16:11:16 -51.766253 4.5880 BFGS: 5 16:11:16 -52.563932 4.3595 BFGS: 6 16:11:16 -53.240333 4.0053 BFGS: 7 16:11:16 -53.804389 3.5727 BFGS: 8 16:11:16 -54.283113 3.1173 BFGS: 9 16:11:16 -54.702405 2.6753 BFGS: 10 16:11:16 -55.075873 2.4316 BFGS: 11 16:11:16 -55.415547 2.4380 BFGS: 12 16:11:16 -55.734912 2.4564 BFGS: 13 16:11:16 -56.041747 2.4883 BFGS: 14 16:11:17 -56.336660 2.5323 BFGS: 15 16:11:17 -56.627548 2.5823 BFGS: 16 16:11:17 -56.919031 2.6322 BFGS: 17 16:11:17 -57.213662 2.6856 BFGS: 18 16:11:17 -57.512065 2.7438 BFGS: 19 16:11:17 -57.813579 2.8022 BFGS: 20 16:11:17 -58.117838 2.8651 BFGS: 21 16:11:17 -58.517521 2.9361 BFGS: 22 16:11:17 -58.971147 3.0054 BFGS: 23 16:11:17 -59.463942 3.0801 BFGS: 24 16:11:17 -59.980729 3.1560 BFGS: 25 16:11:17 -60.519486 3.2362 BFGS: 26 16:11:17 -61.073278 3.3186 BFGS: 27 16:11:17 -61.644500 3.4055 BFGS: 28 16:11:17 -62.229153 3.4969 BFGS: 29 16:11:17 -62.831270 3.5906 BFGS: 30 16:11:17 -63.447375 3.6860 BFGS: 31 16:11:17 -64.081898 3.7890 BFGS: 32 16:11:18 -64.732248 3.8982 BFGS: 33 16:11:18 -65.401359 4.0060 BFGS: 34 16:11:18 -66.088281 4.1194 BFGS: 35 16:11:18 -66.796402 4.2359 BFGS: 36 16:11:18 -67.524618 4.3557 BFGS: 37 16:11:18 -68.276150 4.4828 BFGS: 38 16:11:18 -69.049759 4.6095 BFGS: 39 16:11:18 -69.848381 4.7419 BFGS: 40 16:11:18 -70.670968 4.8804 BFGS: 41 16:11:18 -71.520325 5.0249 BFGS: 42 16:11:18 -72.395191 5.1704 BFGS: 43 16:11:18 -73.298194 5.3246 BFGS: 44 16:11:18 -74.228583 5.4795 BFGS: 45 16:11:18 -75.189335 5.6415 BFGS: 46 16:11:18 -76.180589 5.8086 BFGS: 47 16:11:18 -77.203317 5.9840 BFGS: 48 16:11:18 -78.257400 6.1674 BFGS: 49 16:11:19 -79.342226 6.3516 BFGS: 50 16:11:19 -80.458142 6.5402 BFGS: 51 16:11:19 -81.605372 6.7378 BFGS: 52 16:11:19 -82.782170 6.9356 BFGS: 53 16:11:19 -83.988137 7.1365 BFGS: 54 16:11:19 -85.221335 7.3454 BFGS: 55 16:11:19 -86.478465 7.5467 BFGS: 56 16:11:19 -87.758991 7.7483 BFGS: 57 16:11:19 -89.061615 7.9547 BFGS: 58 16:11:19 -90.384923 8.1563 BFGS: 59 16:11:19 -91.723351 8.3575 BFGS: 60 16:11:19 -93.075224 8.5455 BFGS: 61 16:11:19 -94.438062 8.7272 BFGS: 62 16:11:19 -95.811222 8.9028 BFGS: 63 16:11:19 -97.192695 9.0623 BFGS: 64 16:11:20 -98.582304 9.2103 BFGS: 65 16:11:20 -99.979534 9.3452 BFGS: 66 16:11:20 -101.385675 9.4673 BFGS: 67 16:11:20 -102.802470 9.5813 BFGS: 68 16:11:20 -104.230361 9.6763 BFGS: 69 16:11:20 -105.669435 9.7541 BFGS: 70 16:11:20 -107.120946 9.8160 BFGS: 71 16:11:20 -108.584105 9.8644 BFGS: 72 16:11:20 -110.061253 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16:11:24 -183.246752 34.2859 BFGS: 126 16:11:24 -184.637157 36.3060 BFGS: 127 16:11:24 -186.048111 38.3794 BFGS: 128 16:11:24 -187.443123 40.4659 BFGS: 129 16:11:24 -188.809123 42.5384 BFGS: 130 16:11:24 -190.150522 44.5575 BFGS: 131 16:11:24 -191.470694 46.5546 BFGS: 132 16:11:24 -192.763071 48.4446 BFGS: 133 16:11:24 -194.041344 50.3075 BFGS: 134 16:11:24 -195.288692 52.0073 BFGS: 135 16:11:24 -196.530627 53.6780 BFGS: 136 16:11:24 -197.732693 55.1548 BFGS: 137 16:11:24 -198.934494 56.5835 BFGS: 138 16:11:24 -200.087811 57.8327 BFGS: 139 16:11:24 -201.233756 58.9161 BFGS: 140 16:11:24 -202.338058 59.9084 BFGS: 141 16:11:24 -203.423886 60.6604 BFGS: 142 16:11:24 -204.477462 61.3392 BFGS: 143 16:11:24 -205.508885 61.7830 BFGS: 144 16:11:24 -206.515725 62.1758 BFGS: 145 16:11:24 -207.495489 62.3538 BFGS: 146 16:11:24 -208.461463 62.4792 BFGS: 147 16:11:24 -209.405908 62.4415 BFGS: 148 16:11:25 -210.340035 62.3414 BFGS: 149 16:11:25 -211.254511 62.1490 BFGS: 150 16:11:25 -212.170058 61.8511 BFGS: 151 16:11:25 -213.067621 61.5489 BFGS: 152 16:11:25 -213.978490 61.0721 BFGS: 153 16:11:25 -214.868144 60.6848 BFGS: 154 16:11:25 -215.775114 60.1180 BFGS: 155 16:11:25 -216.668564 59.6242 BFGS: 156 16:11:25 -217.573698 59.0244 BFGS: 157 16:11:25 -218.473835 58.4750 BFGS: 158 16:11:25 -219.381740 57.8789 BFGS: 159 16:11:25 -220.284851 57.3275 BFGS: 160 16:11:25 -221.193231 58.0608 BFGS: 161 16:11:25 -222.099140 59.1554 BFGS: 162 16:11:25 -223.004208 60.1961 BFGS: 163 16:11:25 -223.907101 61.1829 BFGS: 164 16:11:25 -224.808031 62.1170 BFGS: 165 16:11:25 -225.704554 63.0030 BFGS: 166 16:11:25 -226.598359 63.8316 BFGS: 167 16:11:25 -227.491308 64.5991 BFGS: 168 16:11:25 -228.381431 65.3080 BFGS: 169 16:11:25 -229.271416 65.9509 BFGS: 170 16:11:25 -230.161107 66.5396 BFGS: 171 16:11:25 -231.052113 67.0402 BFGS: 172 16:11:25 -231.944739 67.5011 BFGS: 173 16:11:25 -232.842246 67.8524 BFGS: 174 16:11:25 -233.743968 68.1801 BFGS: 175 16:11:25 -234.658384 68.3673 BFGS: 176 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BFGS: 280 16:11:37 -301.917384 10.8218 BFGS: 281 16:11:38 -302.060581 10.9833 BFGS: 282 16:11:38 -302.200997 11.1378 BFGS: 283 16:11:38 -302.338468 11.2877 BFGS: 284 16:11:38 -302.472663 11.4266 BFGS: 285 16:11:38 -302.604049 11.5592 BFGS: 286 16:11:38 -302.732664 11.6820 BFGS: 287 16:11:38 -302.858627 11.8019 BFGS: 288 16:11:38 -302.982022 11.9118 BFGS: 289 16:11:38 -303.102641 12.0129 BFGS: 290 16:11:38 -303.221079 12.1013 BFGS: 291 16:11:38 -303.337222 12.1906 BFGS: 292 16:11:38 -303.451297 12.2593 BFGS: 293 16:11:38 -303.563399 12.3369 BFGS: 294 16:11:38 -303.673569 12.3822 BFGS: 295 16:11:38 -303.782403 12.4537 BFGS: 296 16:11:39 -303.889648 12.4788 BFGS: 297 16:11:39 -303.995715 12.5290 BFGS: 298 16:11:39 -304.100732 12.5437 BFGS: 299 16:11:39 -304.204943 12.5683 BFGS: 300 16:11:39 -304.308657 12.5717 BFGS: 301 16:11:39 -304.411597 12.5728 BFGS: 302 16:11:39 -304.514546 12.5628 BFGS: 303 16:11:39 -304.617258 12.5470 BFGS: 304 16:11:39 -304.720032 12.5192 BFGS: 305 16:11:39 -304.822895 12.4889 BFGS: 306 16:11:39 -304.925844 12.4452 BFGS: 307 16:11:39 -305.029296 12.3951 BFGS: 308 16:11:39 -305.133305 12.3429 BFGS: 309 16:11:39 -305.238032 12.2942 BFGS: 310 16:11:39 -305.342968 12.2483 BFGS: 311 16:11:39 -305.448560 12.1795 BFGS: 312 16:11:39 -305.554655 12.1223 BFGS: 313 16:11:39 -305.661565 12.0391 BFGS: 314 16:11:39 -305.768747 11.9692 BFGS: 315 16:11:39 -305.876320 11.8675 BFGS: 316 16:11:39 -305.983782 11.7875 BFGS: 317 16:11:39 -306.091903 11.6622 BFGS: 318 16:11:39 -306.199307 11.5698 BFGS: 319 16:11:39 -306.306555 11.4151 BFGS: 320 16:11:39 -306.412911 11.3142 BFGS: 321 16:11:39 -306.519300 11.1274 BFGS: 322 16:11:39 -306.624311 11.0159 BFGS: 323 16:11:39 -306.728640 10.7887 BFGS: 324 16:11:39 -306.831758 10.6639 BFGS: 325 16:11:39 -306.934064 10.4098 BFGS: 326 16:11:39 -307.035545 10.2450 BFGS: 327 16:11:39 -307.137073 9.9833 BFGS: 328 16:11:39 -307.238977 9.7511 BFGS: 329 16:11:39 -307.341254 9.5287 BFGS: 330 16:11:39 -307.446522 9.1576 BFGS: 331 16:11:39 -307.551093 9.0648 BFGS: 332 16:11:39 -307.661388 8.5800 BFGS: 333 16:11:40 -307.773767 8.4269 BFGS: 334 16:11:40 -307.894576 8.0283 BFGS: 335 16:11:40 -308.022133 7.7804 BFGS: 336 16:11:40 -308.157044 7.4212 BFGS: 337 16:11:40 -308.300163 7.1348 BFGS: 338 16:11:40 -308.448650 6.7974 BFGS: 339 16:11:40 -308.603255 6.5044 BFGS: 340 16:11:40 -308.760493 6.1785 BFGS: 341 16:11:40 -308.920302 5.8979 BFGS: 342 16:11:40 -309.082173 5.5797 BFGS: 343 16:11:40 -309.247030 5.3142 BFGS: 344 16:11:40 -309.418614 5.0093 BFGS: 345 16:11:40 -309.601749 4.7759 BFGS: 346 16:11:40 -309.806491 4.5204 BFGS: 347 16:11:40 -310.049599 4.4007 BFGS: 348 16:11:40 -310.276168 4.4066 BFGS: 349 16:11:40 -310.470121 4.7547 BFGS: 350 16:11:40 -310.616373 5.0416 BFGS: 351 16:11:40 -310.712843 5.4200 BFGS: 352 16:11:40 -310.777376 5.3647 BFGS: 353 16:11:40 -310.813523 5.4944 BFGS: 354 16:11:40 -310.869642 5.2586 BFGS: 355 16:11:40 -310.951303 5.2067 BFGS: 356 16:11:40 -311.050876 5.0028 BFGS: 357 16:11:40 -311.168797 4.9765 BFGS: 358 16:11:40 -311.306211 5.0603 BFGS: 359 16:11:40 -311.455773 5.1940 BFGS: 360 16:11:40 -311.617504 5.3253 BFGS: 361 16:11:40 -311.787217 5.4354 BFGS: 362 16:11:40 -311.963777 5.5447 BFGS: 363 16:11:40 -312.145519 5.6377 BFGS: 364 16:11:40 -312.331722 5.7148 BFGS: 365 16:11:40 -312.521069 5.7949 BFGS: 366 16:11:40 -312.711386 5.8655 BFGS: 367 16:11:40 -312.903029 5.9235 BFGS: 368 16:11:41 -313.095059 5.9762 BFGS: 369 16:11:41 -313.286817 6.0226 BFGS: 370 16:11:41 -313.478262 6.0609 BFGS: 371 16:11:41 -313.668710 6.0875 BFGS: 372 16:11:41 -313.857725 6.1086 BFGS: 373 16:11:41 -314.045007 6.1141 BFGS: 374 16:11:41 -314.229849 6.1091 BFGS: 375 16:11:41 -314.412037 6.1010 BFGS: 376 16:11:41 -314.591754 6.0822 BFGS: 377 16:11:41 -314.768589 6.0522 BFGS: 378 16:11:41 -314.942930 6.0042 BFGS: 379 16:11:41 -315.114763 5.9471 BFGS: 380 16:11:41 -315.282996 5.8783 BFGS: 381 16:11:41 -315.449653 5.8044 BFGS: 382 16:11:41 -315.613908 5.7131 BFGS: 383 16:11:41 -315.776059 5.6104 BFGS: 384 16:11:41 -315.936567 5.4877 BFGS: 385 16:11:41 -316.095975 5.3586 BFGS: 386 16:11:41 -316.254561 5.2363 BFGS: 387 16:11:41 -316.414229 5.0714 BFGS: 388 16:11:41 -316.572395 4.9012 BFGS: 389 16:11:41 -316.732210 4.7107 BFGS: 390 16:11:41 -316.892716 4.5173 BFGS: 391 16:11:41 -317.056449 4.2993 BFGS: 392 16:11:41 -317.222052 4.0764 BFGS: 393 16:11:41 -317.392789 3.8296 BFGS: 394 16:11:41 -317.567045 3.5732 BFGS: 395 16:11:41 -317.748158 3.2859 BFGS: 396 16:11:41 -317.934462 3.0628 BFGS: 397 16:11:41 -318.130510 3.0249 BFGS: 398 16:11:41 -318.332407 3.0515 BFGS: 399 16:11:41 -318.549245 3.1071 BFGS: 400 16:11:41 -318.768804 3.0753 BFGS: 401 16:11:41 -319.009264 3.0729 BFGS: 402 16:11:41 -319.220492 2.9039 BFGS: 403 16:11:42 -319.459299 2.7740 BFGS: 404 16:11:42 -319.592631 2.2053 BFGS: 405 16:11:42 -319.680695 1.8086 BFGS: 406 16:11:42 -319.755468 1.5316 BFGS: 407 16:11:42 -319.835537 1.2412 BFGS: 408 16:11:42 -319.894698 0.9095 BFGS: 409 16:11:42 -319.935781 0.4619 BFGS: 410 16:11:42 -319.949172 0.1913 BFGS: 411 16:11:42 -319.951883 0.2170 BFGS: 412 16:11:42 -319.955609 0.1703 BFGS: 413 16:11:42 -319.958051 0.0561 BFGS: 414 16:11:42 -319.958291 0.0340 BFGS: 415 16:11:42 -319.958382 0.0198 BFGS: 416 16:11:42 -319.958393 0.0184 BFGS: 417 16:11:42 -319.958407 0.0230 BFGS: 418 16:11:42 -319.958417 0.0192 BFGS: 419 16:11:42 -319.958426 0.0136 BFGS: 420 16:11:42 -319.958430 0.0072 BFGS: 421 16:11:42 -319.958431 0.0046 BFGS: 422 16:11:42 -319.958432 0.0031 BFGS: 423 16:11:42 -319.958432 0.0036 BFGS: 424 16:11:42 -319.958433 0.0032 BFGS: 425 16:11:42 -319.958433 0.0019 BFGS: 426 16:11:42 -319.958433 0.0005 BFGS: 427 16:11:42 -319.958433 0.0001 BFGS: 428 16:11:42 -319.958433 0.0001 BFGS: 429 16:11:42 -319.958433 0.0001 BFGS: 430 16:11:42 -319.958433 0.0000 BFGS: 431 16:11:42 -319.958433 0.0000 BFGS: 432 16:11:42 -319.958433 0.0000 BFGS: 433 16:11:42 -319.958433 0.0000 BFGS: 434 16:11:42 -319.958433 0.0000 BFGS: 435 16:11:42 -319.958433 0.0000 BFGS: 436 16:11:42 -319.958433 0.0000 Minimization converged after 436 steps. Maximum force component: 7.980311774100882e-09 eV/Angstrom Maximum stress component: 1.1588618543003056e-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 4.91917618e-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([[6.423775041328392, 5.0915368851668916e-17, -2.2255358093915305], [6.202457464241604e-18, 5.522351584783066, 3.76535468720071e-17], [1.3500069756789954, 1.3608868393922482e-17, 3.8966531468182923]]) forces = [[-2.81906024e-09 -6.59338872e-09 -3.53934545e-09] [ 2.81906024e-09 -6.59338872e-09 3.53934545e-09] [ 2.81906024e-09 6.59338872e-09 3.53934545e-09] [-2.81906024e-09 6.59338872e-09 -3.53934545e-09] [-2.00253532e-09 7.08498167e-09 -7.98031177e-09] [ 2.00253532e-09 7.08498167e-09 7.98031177e-09] [ 2.00253532e-09 -7.08498167e-09 7.98031177e-09] [-2.00253532e-09 -7.08498167e-09 -7.98031177e-09] [ 2.85757840e-09 -2.11281762e-09 -4.12119197e-09] [-2.85757840e-09 -2.11281762e-09 4.12119197e-09] [-2.85757840e-09 2.11281762e-09 4.12119197e-09] [ 2.85757840e-09 2.11281762e-09 -4.12119197e-09] [-3.11014490e-09 2.95376568e-09 2.80046223e-09] [ 3.11014490e-09 2.95376568e-09 -2.80046223e-09] [ 3.11014490e-09 -2.95376568e-09 -2.80046223e-09] [-3.11014490e-09 -2.95376568e-09 2.80046223e-09]] stress = [ 8.95611394e-11 6.44017514e-11 -1.15886185e-10 1.41263308e-26 1.15259017e-10 -1.52072304e-29] energy per atom = -19.997402059367765 =============================================== ==== 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 16:11:46 -39.240652 2.3290 BFGS: 1 16:11:46 -39.623585 2.4908 BFGS: 2 16:11:46 -39.975838 2.6988 BFGS: 3 16:11:47 -40.283763 2.7304 BFGS: 4 16:11:47 -40.567961 2.6884 BFGS: 5 16:11:47 -40.839445 2.6181 BFGS: 6 16:11:47 -41.106330 2.5422 BFGS: 7 16:11:47 -41.373765 2.4716 BFGS: 8 16:11:47 -41.644357 2.4100 BFGS: 9 16:11:47 -41.919211 2.3583 BFGS: 10 16:11:47 -42.198370 2.3888 BFGS: 11 16:11:47 -42.481278 2.6034 BFGS: 12 16:11:47 -42.767228 2.8232 BFGS: 13 16:11:47 -43.054441 3.0533 BFGS: 14 16:11:47 -43.342904 3.2944 BFGS: 15 16:11:47 -43.632209 3.5467 BFGS: 16 16:11:47 -43.922171 3.8105 BFGS: 17 16:11:47 -44.212458 4.0876 BFGS: 18 16:11:47 -44.503155 4.3796 BFGS: 19 16:11:47 -44.793591 4.6831 BFGS: 20 16:11:47 -45.084059 4.9998 BFGS: 21 16:11:47 -45.374665 5.3317 BFGS: 22 16:11:47 -45.665600 5.6765 BFGS: 23 16:11:47 -45.957257 6.0372 BFGS: 24 16:11:48 -46.248647 6.4148 BFGS: 25 16:11:48 -46.540077 6.8077 BFGS: 26 16:11:48 -46.831149 7.2173 BFGS: 27 16:11:48 -47.121822 7.6436 BFGS: 28 16:11:48 -47.412120 8.0855 BFGS: 29 16:11:48 -47.702304 8.5475 BFGS: 30 16:11:48 -47.992073 9.0272 BFGS: 31 16:11:48 -48.281752 9.5246 BFGS: 32 16:11:48 -48.570929 10.0402 BFGS: 33 16:11:48 -48.858870 10.5742 BFGS: 34 16:11:48 -49.145636 11.1239 BFGS: 35 16:11:48 -49.431473 11.6910 BFGS: 36 16:11:48 -49.716893 12.2733 BFGS: 37 16:11:48 -50.002386 12.8709 BFGS: 38 16:11:48 -50.288263 13.4869 BFGS: 39 16:11:48 -50.574288 14.1206 BFGS: 40 16:11:48 -50.860611 14.7723 BFGS: 41 16:11:48 -51.146913 15.4454 BFGS: 42 16:11:48 -51.433092 16.1370 BFGS: 43 16:11:48 -51.719140 16.8501 BFGS: 44 16:11:48 -52.004951 17.5826 BFGS: 45 16:11:49 -52.290294 18.3370 BFGS: 46 16:11:49 -52.575638 19.1117 BFGS: 47 16:11:49 -52.860591 19.9057 BFGS: 48 16:11:49 -53.144532 20.7169 BFGS: 49 16:11:49 -53.427164 21.5481 BFGS: 50 16:11:49 -53.708671 22.3945 BFGS: 51 16:11:49 -53.988993 23.2591 BFGS: 52 16:11:49 -54.268538 24.1375 BFGS: 53 16:11:49 -54.547222 25.0346 BFGS: 54 16:11:49 -54.825317 25.9442 BFGS: 55 16:11:49 -55.103244 26.8722 BFGS: 56 16:11:49 -55.381079 27.8129 BFGS: 57 16:11:49 -55.659086 28.7733 BFGS: 58 16:11:49 -55.936811 29.7494 BFGS: 59 16:11:49 -56.214227 30.7439 BFGS: 60 16:11:49 -56.491306 31.7484 BFGS: 61 16:11:49 -56.768100 32.7753 BFGS: 62 16:11:49 -57.044709 33.8035 BFGS: 63 16:11:49 -57.321818 34.8738 BFGS: 64 16:11:49 -57.598348 35.9098 BFGS: 65 16:11:49 -57.873284 37.0347 BFGS: 66 16:11:49 -58.147915 38.0631 BFGS: 67 16:11:50 -58.420640 39.2070 BFGS: 68 16:11:50 -58.693423 40.2755 BFGS: 69 16:11:50 -58.965929 41.4046 BFGS: 70 16:11:50 -59.238230 42.5178 BFGS: 71 16:11:50 -59.510534 43.6508 BFGS: 72 16:11:50 -59.783031 44.7836 BFGS: 73 16:11:50 -60.055906 45.9270 BFGS: 74 16:11:50 -60.328997 47.0773 BFGS: 75 16:11:50 -60.602201 48.2375 BFGS: 76 16:11:50 -60.875955 49.4065 BFGS: 77 16:11:50 -61.149316 50.5866 BFGS: 78 16:11:50 -61.421701 51.7702 BFGS: 79 16:11:50 -61.693184 52.9623 BFGS: 80 16:11:50 -61.963390 54.1539 BFGS: 81 16:11:50 -62.232677 55.3515 BFGS: 82 16:11:50 -62.500276 56.5469 BFGS: 83 16:11:50 -62.766132 57.7469 BFGS: 84 16:11:50 -63.029143 58.9356 BFGS: 85 16:11:50 -63.288527 60.1275 BFGS: 86 16:11:51 -63.544302 61.2937 BFGS: 87 16:11:51 -63.796162 62.4682 BFGS: 88 16:11:51 -64.043389 63.5994 BFGS: 89 16:11:51 -64.285720 64.7497 BFGS: 90 16:11:51 -64.523617 65.8249 BFGS: 91 16:11:51 -64.756697 66.9454 BFGS: 92 16:11:51 -64.986379 67.9420 BFGS: 93 16:11:51 -65.211356 69.0280 BFGS: 94 16:11:51 -65.434300 69.9427 BFGS: 95 16:11:51 -65.655082 70.9511 BFGS: 96 16:11:51 -65.875505 71.8233 BFGS: 97 16:11:51 -66.095791 72.7330 BFGS: 98 16:11:51 -66.317723 73.5656 BFGS: 99 16:11:51 -66.540040 74.3968 BFGS: 100 16:11:51 -66.763293 75.1867 BFGS: 101 16:11:51 -66.987819 75.9651 BFGS: 102 16:11:51 -67.212627 76.7156 BFGS: 103 16:11:51 -67.438392 77.4504 BFGS: 104 16:11:52 -67.664760 78.1631 BFGS: 105 16:11:52 -67.891488 78.8638 BFGS: 106 16:11:52 -68.118853 79.5434 BFGS: 107 16:11:52 -68.347027 80.2133 BFGS: 108 16:11:52 -68.575994 80.8660 BFGS: 109 16:11:52 -68.806304 81.5092 BFGS: 110 16:11:52 -69.038031 82.1330 BFGS: 111 16:11:52 -69.272311 82.7490 BFGS: 112 16:11:52 -69.508072 83.3469 BFGS: 113 16:11:52 -69.747146 83.9271 BFGS: 114 16:11:52 -69.988690 84.4959 BFGS: 115 16:11:52 -70.233899 85.0399 BFGS: 116 16:11:52 -70.481060 85.5644 BFGS: 117 16:11:52 -70.731138 86.0548 BFGS: 118 16:11:52 -70.984509 86.5182 BFGS: 119 16:11:52 -71.241443 86.9503 BFGS: 120 16:11:53 -71.501652 87.3511 BFGS: 121 16:11:53 -71.766586 87.7108 BFGS: 122 16:11:53 -72.036783 88.0447 BFGS: 123 16:11:53 -72.313922 88.9468 BFGS: 124 16:11:53 -72.599873 89.8838 BFGS: 125 16:11:53 -72.898171 90.8431 BFGS: 126 16:11:53 -73.207785 92.4138 BFGS: 127 16:11:53 -73.539096 93.9746 BFGS: 128 16:11:53 -73.890389 95.4803 BFGS: 129 16:11:53 -74.274976 96.9689 BFGS: 130 16:11:53 -74.687804 98.3774 BFGS: 131 16:11:53 -75.144671 99.7751 BFGS: 132 16:11:53 -75.628766 101.0721 BFGS: 133 16:11:54 -76.163691 102.3740 BFGS: 134 16:11:54 -76.722551 103.5668 BFGS: 135 16:11:54 -77.341425 104.7893 BFGS: 136 16:11:54 -77.985745 105.8629 BFGS: 137 16:11:54 -78.661614 106.9261 BFGS: 138 16:11:54 -79.349635 107.7721 BFGS: 139 16:11:54 -80.075371 108.6373 BFGS: 140 16:11:54 -80.826948 109.2455 BFGS: 141 16:11:54 -81.623882 109.8865 BFGS: 142 16:11:54 -82.467770 110.2937 BFGS: 143 16:11:55 -83.370258 110.6990 BFGS: 144 16:11:55 -84.337025 110.9384 BFGS: 145 16:11:55 -85.367586 111.1321 BFGS: 146 16:11:55 -86.459780 111.2123 BFGS: 147 16:11:55 -87.604327 111.2365 BFGS: 148 16:11:55 -88.793579 111.1932 BFGS: 149 16:11:55 -90.018089 111.0996 BFGS: 150 16:11:55 -91.264737 110.9814 BFGS: 151 16:11:56 -92.529019 110.8251 BFGS: 152 16:11:56 -93.805328 110.6614 BFGS: 153 16:11:56 -95.086244 110.4822 BFGS: 154 16:11:56 -96.377714 110.3162 BFGS: 155 16:11:56 -97.670002 110.1172 BFGS: 156 16:11:56 -98.971875 109.9597 BFGS: 157 16:11:57 -100.273124 109.7501 BFGS: 158 16:11:57 -101.599826 109.5925 BFGS: 159 16:11:57 -102.917898 109.3272 BFGS: 160 16:11:57 -104.292766 109.1225 BFGS: 161 16:11:57 -105.661155 108.7928 BFGS: 162 16:11:57 -107.138756 108.6977 BFGS: 163 16:11:57 -108.612754 110.0867 BFGS: 164 16:11:57 -110.271130 111.2054 BFGS: 165 16:11:58 -111.912598 112.3158 BFGS: 166 16:11:58 -113.816197 112.9661 BFGS: 167 16:11:58 -115.722634 113.5929 BFGS: 168 16:11:58 -117.940751 113.6453 BFGS: 169 16:11:58 -120.222723 113.5603 BFGS: 170 16:11:58 -122.810685 112.9068 BFGS: 171 16:11:59 -125.504780 112.0143 BFGS: 172 16:11:59 -128.424044 110.7030 BFGS: 173 16:11:59 -131.429311 109.0882 BFGS: 174 16:11:59 -134.516232 107.2996 BFGS: 175 16:12:00 -137.625462 105.2000 BFGS: 176 16:12:00 -140.688473 103.1664 BFGS: 177 16:12:00 -143.712896 100.8804 BFGS: 178 16:12:00 -146.609617 98.7523 BFGS: 179 16:12:00 -149.428888 96.5002 BFGS: 180 16:12:01 -152.101829 94.4083 BFGS: 181 16:12:01 -154.684748 92.2754 BFGS: 182 16:12:01 -157.135354 90.2662 BFGS: 183 16:12:01 -159.501050 88.2610 BFGS: 184 16:12:01 -161.771839 86.3349 BFGS: 185 16:12:01 -163.978368 84.4263 BFGS: 186 16:12:01 -166.117657 82.5760 BFGS: 187 16:12:01 -168.212558 80.7522 BFGS: 188 16:12:02 -170.263221 78.9536 BFGS: 189 16:12:02 -172.286594 77.1671 BFGS: 190 16:12:02 -174.284527 75.4030 BFGS: 191 16:12:02 -176.265399 74.0772 BFGS: 192 16:12:02 -178.232345 72.9080 BFGS: 193 16:12:03 -180.191010 71.7390 BFGS: 194 16:12:03 -182.142544 70.5626 BFGS: 195 16:12:03 -184.090458 69.3733 BFGS: 196 16:12:03 -186.036723 68.1788 BFGS: 197 16:12:03 -187.983970 66.9656 BFGS: 198 16:12:03 -189.931880 65.7531 BFGS: 199 16:12:04 -191.883733 64.5260 BFGS: 200 16:12:04 -193.839583 63.2864 BFGS: 201 16:12:04 -195.800666 62.0319 BFGS: 202 16:12:04 -197.767630 60.7679 BFGS: 203 16:12:04 -199.739420 59.4912 BFGS: 204 16:12:04 -201.719095 58.1901 BFGS: 205 16:12:04 -203.703241 56.8894 BFGS: 206 16:12:05 -205.695174 55.5824 BFGS: 207 16:12:05 -207.693474 54.2619 BFGS: 208 16:12:05 -209.695865 52.9366 BFGS: 209 16:12:05 -211.705117 51.6047 BFGS: 210 16:12:05 -213.718720 50.2677 BFGS: 211 16:12:05 -215.736785 48.9287 BFGS: 212 16:12:05 -217.757918 47.5860 BFGS: 213 16:12:06 -219.780945 46.2357 BFGS: 214 16:12:06 -221.798968 44.8982 BFGS: 215 16:12:06 -223.822536 43.5770 BFGS: 216 16:12:06 -225.842980 42.2515 BFGS: 217 16:12:06 -227.869006 40.9465 BFGS: 218 16:12:06 -229.886058 39.5996 BFGS: 219 16:12:07 -231.899191 38.3250 BFGS: 220 16:12:07 -233.903728 37.0404 BFGS: 221 16:12:07 -235.916746 35.7871 BFGS: 222 16:12:07 -237.909882 34.5294 BFGS: 223 16:12:07 -239.915379 33.3017 BFGS: 224 16:12:07 -241.899797 32.0671 BFGS: 225 16:12:07 -243.894162 30.8857 BFGS: 226 16:12:08 -245.868722 30.2676 BFGS: 227 16:12:08 -247.851004 29.6639 BFGS: 228 16:12:08 -249.816648 29.0719 BFGS: 229 16:12:08 -251.790855 28.4699 BFGS: 230 16:12:08 -253.753825 27.8709 BFGS: 231 16:12:08 -255.719263 27.2627 BFGS: 232 16:12:09 -257.675708 26.6504 BFGS: 233 16:12:09 -259.629766 26.0262 BFGS: 234 16:12:09 -261.575733 25.3899 BFGS: 235 16:12:09 -263.518216 24.7347 BFGS: 236 16:12:09 -265.447331 24.0629 BFGS: 237 16:12:09 -267.283350 23.3983 BFGS: 238 16:12:09 -269.011671 22.7416 BFGS: 239 16:12:10 -270.631409 22.0959 BFGS: 240 16:12:10 -272.140523 21.4644 BFGS: 241 16:12:10 -273.540680 20.8496 BFGS: 242 16:12:10 -274.835310 20.2536 BFGS: 243 16:12:10 -276.027487 19.6791 BFGS: 244 16:12:10 -277.122903 19.1235 BFGS: 245 16:12:10 -278.125055 18.5895 BFGS: 246 16:12:11 -279.039599 18.0763 BFGS: 247 16:12:11 -279.870974 17.5861 BFGS: 248 16:12:11 -280.623861 17.1129 BFGS: 249 16:12:11 -281.302236 16.6606 BFGS: 250 16:12:11 -281.910553 16.2274 BFGS: 251 16:12:12 -282.452517 15.8145 BFGS: 252 16:12:12 -282.931010 15.4219 BFGS: 253 16:12:12 -283.349448 15.0484 BFGS: 254 16:12:12 -283.710947 14.6950 BFGS: 255 16:12:12 -284.018723 14.3618 BFGS: 256 16:12:12 -284.276094 14.0525 BFGS: 257 16:12:12 -284.486895 13.7641 BFGS: 258 16:12:12 -284.656023 13.5040 BFGS: 259 16:12:13 -284.790628 13.2752 BFGS: 260 16:12:13 -284.902637 13.0862 BFGS: 261 16:12:13 -285.014877 12.9576 BFGS: 262 16:12:13 -285.172574 12.9442 BFGS: 263 16:12:13 -285.456337 13.1758 BFGS: 264 16:12:13 -285.855670 13.7756 BFGS: 265 16:12:13 -286.162204 14.4286 BFGS: 266 16:12:14 -286.429503 15.1454 BFGS: 267 16:12:14 -286.663825 15.9003 BFGS: 268 16:12:14 -286.872525 16.6486 BFGS: 269 16:12:14 -287.074987 17.3405 BFGS: 270 16:12:14 -287.300439 17.9250 BFGS: 271 16:12:14 -287.571730 18.3820 BFGS: 272 16:12:15 -287.894621 18.7085 BFGS: 273 16:12:15 -288.264797 18.9108 BFGS: 274 16:12:15 -288.675348 18.9910 BFGS: 275 16:12:15 -289.121351 18.9491 BFGS: 276 16:12:15 -289.597480 18.7778 BFGS: 277 16:12:15 -290.105276 18.4673 BFGS: 278 16:12:15 -290.641076 18.1229 BFGS: 279 16:12:16 -291.202993 18.2999 BFGS: 280 16:12:16 -291.733199 18.2272 BFGS: 281 16:12:16 -292.227970 17.9266 BFGS: 282 16:12:16 -292.711868 17.4743 BFGS: 283 16:12:16 -293.212660 16.9572 BFGS: 284 16:12:16 -293.728200 16.4092 BFGS: 285 16:12:17 -294.282742 15.8849 BFGS: 286 16:12:17 -294.861294 15.3650 BFGS: 287 16:12:17 -295.490502 14.8806 BFGS: 288 16:12:17 -296.144706 14.3922 BFGS: 289 16:12:17 -296.852493 13.9290 BFGS: 290 16:12:17 -297.577570 13.4530 BFGS: 291 16:12:18 -298.359599 12.9896 BFGS: 292 16:12:18 -299.134740 12.5020 BFGS: 293 16:12:18 -299.971186 12.0155 BFGS: 294 16:12:18 -300.760662 11.4955 BFGS: 295 16:12:18 -301.600143 10.9722 BFGS: 296 16:12:18 -302.370377 10.4048 BFGS: 297 16:12:18 -303.155394 9.8381 BFGS: 298 16:12:19 -303.876470 9.2135 BFGS: 299 16:12:19 -304.563069 8.6050 BFGS: 300 16:12:19 -305.205856 7.9319 BFGS: 301 16:12:19 -305.760019 7.3299 BFGS: 302 16:12:19 -306.261568 6.7311 BFGS: 303 16:12:19 -306.686860 6.2650 BFGS: 304 16:12:19 -307.076912 5.8959 BFGS: 305 16:12:19 -307.431187 5.7510 BFGS: 306 16:12:19 -307.806883 5.8606 BFGS: 307 16:12:19 -308.221784 6.4017 BFGS: 308 16:12:20 -308.699246 7.2231 BFGS: 309 16:12:20 -309.213141 7.9958 BFGS: 310 16:12:20 -309.539538 8.1959 BFGS: 311 16:12:20 -309.843117 8.2383 BFGS: 312 16:12:20 -310.118937 8.0098 BFGS: 313 16:12:20 -310.380457 7.6766 BFGS: 314 16:12:20 -310.624605 7.0913 BFGS: 315 16:12:20 -310.851167 6.3199 BFGS: 316 16:12:20 -310.966789 5.9163 BFGS: 317 16:12:21 -311.050654 6.0244 BFGS: 318 16:12:21 -311.065326 6.0972 BFGS: 319 16:12:21 -311.075845 6.2898 BFGS: 320 16:12:21 -311.092389 6.4463 BFGS: 321 16:12:21 -311.113481 6.5949 BFGS: 322 16:12:21 -311.127738 6.5639 BFGS: 323 16:12:22 -311.140918 6.5262 BFGS: 324 16:12:22 -311.155737 6.4498 BFGS: 325 16:12:22 -311.170668 6.5203 BFGS: 326 16:12:22 -311.183178 6.6176 BFGS: 327 16:12:22 -311.193077 6.7847 BFGS: 328 16:12:22 -311.207001 6.9452 BFGS: 329 16:12:22 -311.231048 7.1370 BFGS: 330 16:12:23 -311.272986 7.2733 BFGS: 331 16:12:23 -311.336383 7.2598 BFGS: 332 16:12:23 -311.436794 6.9781 BFGS: 333 16:12:23 -311.610021 6.3110 BFGS: 334 16:12:23 -311.914367 6.3744 BFGS: 335 16:12:23 -312.492605 6.9587 BFGS: 336 16:12:23 -312.811035 6.6815 BFGS: 337 16:12:24 -313.082579 6.1446 BFGS: 338 16:12:24 -313.329312 5.4445 BFGS: 339 16:12:24 -313.552304 4.6830 BFGS: 340 16:12:24 -313.748665 3.9100 BFGS: 341 16:12:24 -313.917550 3.2900 BFGS: 342 16:12:24 -314.057973 2.6862 BFGS: 343 16:12:24 -314.169268 2.0960 BFGS: 344 16:12:24 -314.251202 1.5768 BFGS: 345 16:12:25 -314.303402 1.4722 BFGS: 346 16:12:25 -314.325529 1.3629 BFGS: 347 16:12:25 -314.326848 1.3293 BFGS: 348 16:12:25 -314.327787 1.3068 BFGS: 349 16:12:25 -314.330956 1.3276 BFGS: 350 16:12:25 -314.335966 1.4338 BFGS: 351 16:12:25 -314.346685 1.5759 BFGS: 352 16:12:25 -314.368164 1.7281 BFGS: 353 16:12:25 -314.415833 1.8662 BFGS: 354 16:12:26 -314.518716 1.8935 BFGS: 355 16:12:26 -314.658636 1.7097 BFGS: 356 16:12:26 -314.793992 1.6321 BFGS: 357 16:12:26 -314.919486 1.5524 BFGS: 358 16:12:26 -315.034073 1.3239 BFGS: 359 16:12:27 -315.127369 0.9962 BFGS: 360 16:12:27 -315.191014 0.6283 BFGS: 361 16:12:27 -315.221790 0.2014 BFGS: 362 16:12:27 -315.225047 0.0390 BFGS: 363 16:12:27 -315.225119 0.0199 BFGS: 364 16:12:27 -315.225141 0.0063 BFGS: 365 16:12:27 -315.225142 0.0035 BFGS: 366 16:12:28 -315.225142 0.0005 BFGS: 367 16:12:28 -315.225142 0.0002 BFGS: 368 16:12:28 -315.225142 0.0001 BFGS: 369 16:12:28 -315.225142 0.0000 BFGS: 370 16:12:28 -315.225142 0.0000 BFGS: 371 16:12:28 -315.225142 0.0000 BFGS: 372 16:12:28 -315.225142 0.0000 BFGS: 373 16:12:29 -315.225142 0.0000 BFGS: 374 16:12:29 -315.225142 0.0000 BFGS: 375 16:12:29 -315.225142 0.0000 BFGS: 376 16:12:29 -315.225142 0.0000 BFGS: 377 16:12:29 -315.225142 0.0000 BFGS: 378 16:12:29 -315.225142 0.0000 BFGS: 379 16:12:29 -315.225142 0.0000 BFGS: 380 16:12:30 -315.225142 0.0000 BFGS: 381 16:12:30 -315.225142 0.0000 Minimization converged after 381 steps. Maximum force component: 1.0546848416269946e-08 eV/Angstrom Maximum stress component: 4.303793927714486e-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 1.43915990e-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 5.90832528e-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 1.24447119e-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 1.95272687e-11 7.69943406e-01]] cellpar = Cell([[4.478317942881822, 6.232885713902584e-17, 3.0319629494366525], [1.229451100746502e-17, 3.935965202608275, 3.2139510092184405e-17], [-5.189980876652013, 8.184510667842283e-17, 5.475749096526741]]) forces = [[-7.72170679e-10 -2.01248347e-09 2.06834622e-09] [ 7.72170679e-10 -2.01248347e-09 -2.06834622e-09] [ 7.72170679e-10 2.01248347e-09 -2.06834622e-09] [-7.72170679e-10 2.01248347e-09 2.06834622e-09] [-1.05468484e-08 1.29943234e-09 -4.35536282e-09] [ 1.05468484e-08 1.29943234e-09 4.35536282e-09] [ 1.05468484e-08 -1.29943234e-09 4.35536282e-09] [-1.05468484e-08 -1.29943234e-09 -4.35536282e-09] [ 5.81338218e-09 8.55834309e-10 2.73726673e-10] [-5.81338218e-09 8.55834309e-10 -2.73726673e-10] [-5.81338218e-09 -8.55834309e-10 -2.73726673e-10] [ 5.81338218e-09 -8.55834309e-10 2.73726673e-10] [ 3.33927440e-09 9.81474754e-09 -2.62808668e-09] [-3.33927440e-09 9.81474754e-09 2.62808668e-09] [-3.33927440e-09 -9.81474754e-09 2.62808668e-09] [ 3.33927440e-09 -9.81474754e-09 -2.62808668e-09]] stress = [ 1.60330142e-10 4.54813052e-11 4.30379393e-10 -5.50565588e-28 1.51349315e-10 -4.82235547e-28] energy per atom = -19.701571361141152 =============================================== 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.