element(s): ['Cr', 'O'] AFLOW prototype label: A8B21_aP29_2_4i_a10i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.524', '2.2459088', '1.2143917', '105.3724', '78.2249', '90.5493', '0.34771203', '0.4315449', '0.64443347', '0.79401386', '0.60331256', '0.83357502', '0.84756171', '0.24731401', '0.62432598', '0.22788938', '0.97265368', '0.76480033', '0.30248703', '0.43627223', '0.94570024', '0.92440593', '0.45366196', '0.28667707', '0.62892952', '0.31904978', '0.57042014', '0.88571364', '0.68910355', '0.41016444', '0.19399732', '0.26440665', '0.11701157', '0.41048032', '0.44372087', '0.34125765', '0.88369368', '0.10908053', '0.45362061', '0.53864988', '0.092205802', '0.2096614', '0.68572317', '0.91233448', '0.28464927', '0.77094659', '0.24264771', '0.86361606'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.34771203 0.4315449 0.64443347] [0.79401386 0.60331256 0.83357502] [0.84756171 0.24731401 0.62432598] [0.22788938 0.97265368 0.76480033] [0. 0. 0. ] [0.30248703 0.43627223 0.94570024] [0.92440593 0.45366196 0.28667707] [0.62892952 0.31904978 0.57042014] [0.88571364 0.68910355 0.41016444] [0.19399732 0.26440665 0.11701157] [0.41048032 0.44372087 0.34125765] [0.88369368 0.10908053 0.45362061] [0.53864988 0.0922058 0.2096614 ] [0.68572317 0.91233448 0.28464927] [0.77094659 0.24264771 0.86361606]] spacegroup = 2 cell = [[5.524, 0, 0], [-0.11893949578463, 12.405829853595, 0], [1.3689670039959, -1.7652713704027, 6.3254276709806]] ========================================= Step Time Energy fmax BFGS: 0 17:06:10 325.418649 354.3074 BFGS: 1 17:06:10 155.742323 169.7089 BFGS: 2 17:06:10 105.314871 203.5910 BFGS: 3 17:06:11 80.194423 203.5401 BFGS: 4 17:06:11 56.520511 168.9991 BFGS: 5 17:06:11 34.977228 164.0607 BFGS: 6 17:06:11 16.277916 148.6925 BFGS: 7 17:06:11 -3.322751 130.7138 BFGS: 8 17:06:11 -22.225080 117.5820 BFGS: 9 17:06:11 -39.675054 122.3240 BFGS: 10 17:06:11 -55.195197 104.8449 BFGS: 11 17:06:11 -69.576049 92.2071 BFGS: 12 17:06:11 -83.454334 79.0945 BFGS: 13 17:06:11 -93.499797 66.2442 BFGS: 14 17:06:11 -102.205313 54.2416 BFGS: 15 17:06:11 -110.550498 44.4724 BFGS: 16 17:06:11 -118.355036 35.3647 BFGS: 17 17:06:11 -126.095637 27.3936 BFGS: 18 17:06:11 -133.032663 20.7072 BFGS: 19 17:06:11 -139.013583 16.1574 BFGS: 20 17:06:11 -143.926163 13.6017 BFGS: 21 17:06:11 -148.291459 11.3136 BFGS: 22 17:06:11 -151.536487 10.0752 BFGS: 23 17:06:11 -154.129238 9.4309 BFGS: 24 17:06:11 -156.496423 9.4703 BFGS: 25 17:06:11 -158.851364 10.0279 BFGS: 26 17:06:11 -161.195599 11.0514 BFGS: 27 17:06:11 -163.155592 10.4625 BFGS: 28 17:06:11 -164.753183 4.9581 BFGS: 29 17:06:11 -166.493538 5.5376 BFGS: 30 17:06:12 -168.275258 7.6919 BFGS: 31 17:06:12 -169.994452 8.0058 BFGS: 32 17:06:12 -171.710019 6.2280 BFGS: 33 17:06:12 -173.305097 6.3064 BFGS: 34 17:06:12 -174.880646 6.5335 BFGS: 35 17:06:12 -176.462000 6.8009 BFGS: 36 17:06:12 -178.058207 9.1986 BFGS: 37 17:06:12 -179.664685 12.0721 BFGS: 38 17:06:12 -181.280353 15.4356 BFGS: 39 17:06:12 -182.903718 19.2908 BFGS: 40 17:06:12 -184.532770 23.6332 BFGS: 41 17:06:12 -186.163673 28.4680 BFGS: 42 17:06:12 -187.789602 33.7921 BFGS: 43 17:06:12 -189.394854 39.5376 BFGS: 44 17:06:12 -190.947032 45.5135 BFGS: 45 17:06:12 -192.397137 51.3412 BFGS: 46 17:06:12 -193.707750 56.5910 BFGS: 47 17:06:13 -194.907996 60.7709 BFGS: 48 17:06:13 -196.072047 63.8185 BFGS: 49 17:06:13 -197.246286 65.8856 BFGS: 50 17:06:13 -198.433455 67.0894 BFGS: 51 17:06:13 -199.623270 67.4881 BFGS: 52 17:06:13 -200.809271 67.1633 BFGS: 53 17:06:13 -201.993515 66.2811 BFGS: 54 17:06:13 -203.184119 65.0113 BFGS: 55 17:06:13 -204.379516 63.4336 BFGS: 56 17:06:13 -205.574928 61.5719 BFGS: 57 17:06:13 -206.761358 59.4363 BFGS: 58 17:06:13 -207.936466 57.0508 BFGS: 59 17:06:13 -209.096486 54.4068 BFGS: 60 17:06:13 -210.254676 51.5855 BFGS: 61 17:06:13 -211.412174 48.5975 BFGS: 62 17:06:13 -212.564069 45.6122 BFGS: 63 17:06:13 -213.709160 42.4654 BFGS: 64 17:06:13 -214.844527 39.3689 BFGS: 65 17:06:13 -215.978738 39.1947 BFGS: 66 17:06:13 -217.108211 42.1832 BFGS: 67 17:06:13 -218.240653 46.6309 BFGS: 68 17:06:13 -219.364643 48.9217 BFGS: 69 17:06:13 -220.499743 52.1019 BFGS: 70 17:06:13 -221.648015 54.6073 BFGS: 71 17:06:13 -222.806350 56.9351 BFGS: 72 17:06:14 -223.969799 58.8936 BFGS: 73 17:06:14 -225.129408 60.4773 BFGS: 74 17:06:14 -226.280127 61.6424 BFGS: 75 17:06:14 -227.411871 62.2951 BFGS: 76 17:06:14 -228.524218 62.5460 BFGS: 77 17:06:14 -229.614622 62.3411 BFGS: 78 17:06:14 -230.693421 61.9663 BFGS: 79 17:06:14 -231.763510 61.3431 BFGS: 80 17:06:14 -232.833244 61.1237 BFGS: 81 17:06:14 -233.903785 60.6428 BFGS: 82 17:06:15 -234.979666 60.5465 BFGS: 83 17:06:15 -236.063385 59.8049 BFGS: 84 17:06:15 -237.156598 59.4224 BFGS: 85 17:06:15 -238.259489 58.5678 BFGS: 86 17:06:15 -239.368710 57.9562 BFGS: 87 17:06:15 -240.483738 56.8436 BFGS: 88 17:06:15 -241.601029 55.9457 BFGS: 89 17:06:15 -242.726835 54.3147 BFGS: 90 17:06:15 -243.863292 52.8599 BFGS: 91 17:06:15 -245.020898 51.9321 BFGS: 92 17:06:15 -246.184181 51.0233 BFGS: 93 17:06:16 -247.366023 50.8709 BFGS: 94 17:06:16 -248.555052 52.0045 BFGS: 95 17:06:16 -249.754939 53.1785 BFGS: 96 17:06:16 -250.957349 54.2815 BFGS: 97 17:06:16 -252.166373 55.2227 BFGS: 98 17:06:16 -253.379535 56.1772 BFGS: 99 17:06:16 -254.597325 57.0487 BFGS: 100 17:06:16 -255.819055 57.8664 BFGS: 101 17:06:16 -257.041984 58.6579 BFGS: 102 17:06:16 -258.268572 59.3861 BFGS: 103 17:06:16 -259.496814 60.0870 BFGS: 104 17:06:16 -260.727490 60.7259 BFGS: 105 17:06:16 -261.960503 61.3392 BFGS: 106 17:06:16 -263.195299 61.8913 BFGS: 107 17:06:16 -264.432046 62.4036 BFGS: 108 17:06:16 -265.671996 62.8539 BFGS: 109 17:06:17 -266.914636 63.2612 BFGS: 110 17:06:17 -268.158960 63.5956 BFGS: 111 17:06:17 -269.405759 63.8784 BFGS: 112 17:06:17 -270.653766 64.0859 BFGS: 113 17:06:17 -271.902580 64.2400 BFGS: 114 17:06:17 -273.152501 64.3303 BFGS: 115 17:06:17 -274.402716 64.3693 BFGS: 116 17:06:17 -275.652332 65.4303 BFGS: 117 17:06:17 -276.904318 66.4549 BFGS: 118 17:06:17 -278.160361 67.4812 BFGS: 119 17:06:18 -279.425547 68.3320 BFGS: 120 17:06:18 -280.706555 69.2534 BFGS: 121 17:06:18 -282.010067 69.9297 BFGS: 122 17:06:18 -283.338065 70.7606 BFGS: 123 17:06:18 -284.689056 71.2799 BFGS: 124 17:06:18 -286.057530 71.9629 BFGS: 125 17:06:18 -287.438678 72.2718 BFGS: 126 17:06:18 -288.828021 72.7296 BFGS: 127 17:06:18 -290.222529 72.7405 BFGS: 128 17:06:18 -291.621908 72.8879 BFGS: 129 17:06:18 -293.019879 72.5808 BFGS: 130 17:06:19 -294.420762 72.2802 BFGS: 131 17:06:19 -295.817847 71.7193 BFGS: 132 17:06:19 -297.215385 70.9876 BFGS: 133 17:06:19 -298.609939 70.1701 BFGS: 134 17:06:19 -300.003161 69.1383 BFGS: 135 17:06:19 -301.391162 67.9933 BFGS: 136 17:06:19 -302.781126 66.8476 BFGS: 137 17:06:19 -304.165511 65.3222 BFGS: 138 17:06:19 -305.546765 64.1285 BFGS: 139 17:06:19 -306.935930 62.4339 BFGS: 140 17:06:19 -308.317754 62.3231 BFGS: 141 17:06:19 -309.712713 62.4503 BFGS: 142 17:06:20 -311.105730 62.2451 BFGS: 143 17:06:20 -312.510591 62.2815 BFGS: 144 17:06:20 -313.928300 61.9751 BFGS: 145 17:06:20 -315.356336 61.7933 BFGS: 146 17:06:20 -316.807189 61.3764 BFGS: 147 17:06:20 -318.262780 61.3053 BFGS: 148 17:06:20 -319.741104 61.2697 BFGS: 149 17:06:20 -321.219326 60.8831 BFGS: 150 17:06:20 -322.715766 60.5708 BFGS: 151 17:06:20 -324.208218 59.9251 BFGS: 152 17:06:20 -325.714592 59.4295 BFGS: 153 17:06:20 -327.221640 58.6289 BFGS: 154 17:06:20 -328.740006 57.9754 BFGS: 155 17:06:21 -330.260832 57.0810 BFGS: 156 17:06:21 -331.788465 56.3044 BFGS: 157 17:06:21 -333.323362 55.3103 BFGS: 158 17:06:21 -334.866641 54.4431 BFGS: 159 17:06:21 -336.422743 53.3467 BFGS: 160 17:06:21 -337.981748 52.5166 BFGS: 161 17:06:21 -339.562605 51.7607 BFGS: 162 17:06:21 -341.140273 51.1092 BFGS: 163 17:06:21 -342.742871 50.4338 BFGS: 164 17:06:21 -344.347368 50.4943 BFGS: 165 17:06:21 -345.973634 50.7348 BFGS: 166 17:06:21 -347.607672 50.8836 BFGS: 167 17:06:22 -349.261094 51.1165 BFGS: 168 17:06:22 -350.925464 51.3076 BFGS: 169 17:06:22 -352.604691 51.5500 BFGS: 170 17:06:22 -354.292117 51.7648 BFGS: 171 17:06:22 -355.989748 52.0121 BFGS: 172 17:06:22 -357.692815 52.2291 BFGS: 173 17:06:22 -359.400608 52.4563 BFGS: 174 17:06:22 -361.110519 52.6564 BFGS: 175 17:06:22 -362.820546 52.8449 BFGS: 176 17:06:22 -364.528800 53.0031 BFGS: 177 17:06:23 -366.237044 53.1317 BFGS: 178 17:06:23 -367.944957 53.2263 BFGS: 179 17:06:23 -369.653500 53.2747 BFGS: 180 17:06:23 -371.362050 53.2764 BFGS: 181 17:06:23 -373.073161 53.2113 BFGS: 182 17:06:23 -374.787573 53.0841 BFGS: 183 17:06:23 -376.504133 52.8757 BFGS: 184 17:06:23 -378.226504 52.5882 BFGS: 185 17:06:23 -379.955446 52.1965 BFGS: 186 17:06:23 -381.694781 51.7144 BFGS: 187 17:06:23 -383.443924 51.1205 BFGS: 188 17:06:24 -385.205766 50.4373 BFGS: 189 17:06:24 -386.981456 49.6292 BFGS: 190 17:06:24 -388.780822 48.7620 BFGS: 191 17:06:24 -390.601059 47.7651 BFGS: 192 17:06:24 -392.452247 46.7561 BFGS: 193 17:06:24 -394.326000 45.6329 BFGS: 194 17:06:24 -396.238148 44.5674 BFGS: 195 17:06:24 -398.173576 43.3774 BFGS: 196 17:06:24 -400.152626 42.3177 BFGS: 197 17:06:24 -402.153294 41.1383 BFGS: 198 17:06:25 -404.194657 40.1427 BFGS: 199 17:06:25 -406.258592 39.0494 BFGS: 200 17:06:25 -408.353063 38.1385 BFGS: 201 17:06:25 -410.469186 37.1830 BFGS: 202 17:06:25 -412.603115 36.3627 BFGS: 203 17:06:25 -414.747284 35.5376 BFGS: 204 17:06:25 -416.897217 34.7859 BFGS: 205 17:06:25 -419.049830 34.0438 BFGS: 206 17:06:25 -421.206962 33.3270 BFGS: 207 17:06:25 -423.369974 32.6083 BFGS: 208 17:06:26 -425.536997 31.8996 BFGS: 209 17:06:26 -427.718134 31.1430 BFGS: 210 17:06:26 -429.902901 30.3856 BFGS: 211 17:06:26 -432.098391 29.5710 BFGS: 212 17:06:26 -434.291251 28.7777 BFGS: 213 17:06:27 -436.497810 27.9307 BFGS: 214 17:06:27 -438.699987 27.1698 BFGS: 215 17:06:27 -440.924737 27.5290 BFGS: 216 17:06:27 -443.137069 28.2954 BFGS: 217 17:06:27 -445.391093 29.1418 BFGS: 218 17:06:27 -447.629295 29.7047 BFGS: 219 17:06:28 -449.881094 30.3229 BFGS: 220 17:06:28 -452.162090 30.7971 BFGS: 221 17:06:28 -454.376692 31.1189 BFGS: 222 17:06:28 -456.649768 31.4940 BFGS: 223 17:06:28 -458.827388 31.6119 BFGS: 224 17:06:28 -461.048940 31.8469 BFGS: 225 17:06:29 -463.190637 31.8844 BFGS: 226 17:06:29 -465.335358 31.9884 BFGS: 227 17:06:29 -467.420228 32.0008 BFGS: 228 17:06:29 -469.483316 32.0402 BFGS: 229 17:06:29 -471.504141 32.0341 BFGS: 230 17:06:29 -473.501499 32.0314 BFGS: 231 17:06:30 -475.472446 31.9944 BFGS: 232 17:06:30 -477.429188 31.9384 BFGS: 233 17:06:30 -479.382551 31.8285 BFGS: 234 17:06:30 -481.346650 31.6655 BFGS: 235 17:06:30 -483.337825 31.4035 BFGS: 236 17:06:30 -485.338022 31.0464 BFGS: 237 17:06:30 -487.338569 30.5442 BFGS: 238 17:06:30 -489.338745 29.9182 BFGS: 239 17:06:31 -491.347791 29.0978 BFGS: 240 17:06:31 -493.349034 28.1277 BFGS: 241 17:06:31 -495.316651 26.9218 BFGS: 242 17:06:31 -497.087313 25.7060 BFGS: 243 17:06:31 -498.709649 24.3907 BFGS: 244 17:06:31 -500.248132 23.1772 BFGS: 245 17:06:31 -501.715825 21.8814 BFGS: 246 17:06:32 -503.156864 20.7233 BFGS: 247 17:06:32 -504.555128 19.4602 BFGS: 248 17:06:32 -505.960097 18.4722 BFGS: 249 17:06:32 -507.337113 17.8939 BFGS: 250 17:06:32 -508.742963 17.3543 BFGS: 251 17:06:33 -510.140585 16.7811 BFGS: 252 17:06:33 -511.583244 16.2622 BFGS: 253 17:06:33 -513.007665 15.7260 BFGS: 254 17:06:33 -514.385063 15.2994 BFGS: 255 17:06:33 -515.757918 14.8810 BFGS: 256 17:06:33 -517.116171 14.5730 BFGS: 257 17:06:34 -518.500152 14.3314 BFGS: 258 17:06:34 -519.864214 14.2400 BFGS: 259 17:06:34 -521.204871 14.2931 BFGS: 260 17:06:34 -522.424136 14.4693 BFGS: 261 17:06:34 -523.529041 14.7407 BFGS: 262 17:06:34 -524.548197 15.0409 BFGS: 263 17:06:35 -525.505371 15.3759 BFGS: 264 17:06:35 -526.427672 15.6889 BFGS: 265 17:06:35 -527.328542 16.0137 BFGS: 266 17:06:36 -528.223903 16.2938 BFGS: 267 17:06:36 -529.117103 16.5692 BFGS: 268 17:06:36 -530.011984 16.7759 BFGS: 269 17:06:36 -530.896710 16.9376 BFGS: 270 17:06:37 -531.751158 16.9940 BFGS: 271 17:06:37 -532.561524 16.9699 BFGS: 272 17:06:37 -533.343961 16.8429 BFGS: 273 17:06:37 -534.128442 16.6758 BFGS: 274 17:06:38 -534.927118 16.4719 BFGS: 275 17:06:38 -535.749988 16.2563 BFGS: 276 17:06:38 -536.593352 16.1992 BFGS: 277 17:06:39 -537.463385 16.5021 BFGS: 278 17:06:39 -538.356577 16.7791 BFGS: 279 17:06:39 -539.280268 17.0622 BFGS: 280 17:06:40 -540.233721 17.3027 BFGS: 281 17:06:40 -541.221959 17.5501 BFGS: 282 17:06:40 -542.244721 17.7470 BFGS: 283 17:06:41 -543.302953 17.9505 BFGS: 284 17:06:41 -544.395171 18.0981 BFGS: 285 17:06:42 -545.517756 18.2554 BFGS: 286 17:06:42 -546.664468 18.3620 BFGS: 287 17:06:42 -547.825658 18.4828 BFGS: 288 17:06:43 -548.987003 18.5698 BFGS: 289 17:06:43 -550.131294 18.6911 BFGS: 290 17:06:43 -551.240977 18.8037 BFGS: 291 17:06:44 -552.306364 18.9900 BFGS: 292 17:06:44 -553.309873 19.2079 BFGS: 293 17:06:44 -554.263757 19.4979 BFGS: 294 17:06:44 -555.150456 19.8532 BFGS: 295 17:06:44 -556.011659 20.1652 BFGS: 296 17:06:44 -556.829066 20.5292 BFGS: 297 17:06:44 -557.629490 20.8069 BFGS: 298 17:06:45 -558.405345 21.0366 BFGS: 299 17:06:45 -559.165730 21.1993 BFGS: 300 17:06:45 -559.908389 21.2913 BFGS: 301 17:06:45 -560.640001 21.3409 BFGS: 302 17:06:45 -561.360746 21.3373 BFGS: 303 17:06:46 -562.082004 21.3149 BFGS: 304 17:06:46 -562.807163 21.2533 BFGS: 305 17:06:46 -563.554478 21.2120 BFGS: 306 17:06:46 -564.323667 21.1342 BFGS: 307 17:06:46 -565.134300 21.1009 BFGS: 308 17:06:46 -565.973201 21.5451 BFGS: 309 17:06:46 -566.866224 22.2416 BFGS: 310 17:06:47 -567.805999 22.8040 BFGS: 311 17:06:47 -568.807435 23.4452 BFGS: 312 17:06:47 -569.865093 23.9958 BFGS: 313 17:06:47 -570.973252 24.6023 BFGS: 314 17:06:47 -572.125235 25.1368 BFGS: 315 17:06:47 -573.296757 25.6887 BFGS: 316 17:06:48 -574.480556 26.2432 BFGS: 317 17:06:48 -575.649446 26.6748 BFGS: 318 17:06:48 -576.797686 27.2977 BFGS: 319 17:06:49 -577.909217 27.5777 BFGS: 320 17:06:49 -578.983853 28.2495 BFGS: 321 17:06:49 -580.008726 28.4415 BFGS: 322 17:06:50 -580.945846 28.9590 BFGS: 323 17:06:50 -581.819702 28.7761 BFGS: 324 17:06:50 -582.651521 28.5528 BFGS: 325 17:06:51 -583.513859 28.1296 BFGS: 326 17:06:51 -584.350109 27.9419 BFGS: 327 17:06:51 -585.188304 27.6578 BFGS: 328 17:06:52 -585.985487 27.4802 BFGS: 329 17:06:52 -586.781206 27.2010 BFGS: 330 17:06:52 -587.543875 27.0253 BFGS: 331 17:06:52 -588.307967 26.7670 BFGS: 332 17:06:52 -589.049537 26.6124 BFGS: 333 17:06:53 -589.796865 26.3871 BFGS: 334 17:06:53 -590.531988 26.2662 BFGS: 335 17:06:53 -591.276362 26.0695 BFGS: 336 17:06:53 -592.016364 25.9833 BFGS: 337 17:06:54 -592.725196 25.8251 BFGS: 338 17:06:54 -593.405071 25.7615 BFGS: 339 17:06:54 -594.063737 25.6368 BFGS: 340 17:06:55 -594.704627 25.5781 BFGS: 341 17:06:55 -595.333851 25.4674 BFGS: 342 17:06:55 -595.952527 25.3995 BFGS: 343 17:06:55 -596.564814 25.2847 BFGS: 344 17:06:56 -597.171973 25.1920 BFGS: 345 17:06:56 -597.775305 25.0611 BFGS: 346 17:06:56 -598.374674 24.9342 BFGS: 347 17:06:56 -598.969953 24.7655 BFGS: 348 17:06:57 -599.559968 24.5861 BFGS: 349 17:06:57 -600.139711 24.3553 BFGS: 350 17:06:57 -600.708491 24.0822 BFGS: 351 17:06:57 -601.258324 23.7253 BFGS: 352 17:06:58 -601.795993 23.2719 BFGS: 353 17:06:58 -602.310186 22.7264 BFGS: 354 17:06:58 -602.811035 22.0947 BFGS: 355 17:06:58 -603.274777 21.4685 BFGS: 356 17:06:59 -603.723210 20.7966 BFGS: 357 17:06:59 -604.137060 20.2302 BFGS: 358 17:06:59 -604.550031 19.6279 BFGS: 359 17:06:59 -604.948916 19.5266 BFGS: 360 17:07:00 -605.365163 19.7846 BFGS: 361 17:07:00 -605.778621 20.1662 BFGS: 362 17:07:00 -606.220947 20.4693 BFGS: 363 17:07:00 -606.670126 20.8490 BFGS: 364 17:07:00 -607.153979 21.1775 BFGS: 365 17:07:00 -607.649392 21.5032 BFGS: 366 17:07:00 -608.174999 21.8065 BFGS: 367 17:07:01 -608.696451 22.0365 BFGS: 368 17:07:01 -609.242361 22.2857 BFGS: 369 17:07:01 -609.753665 22.3828 BFGS: 370 17:07:01 -610.279372 22.5425 BFGS: 371 17:07:01 -610.758168 22.5196 BFGS: 372 17:07:01 -611.233726 22.5195 BFGS: 373 17:07:01 -611.664691 22.4059 BFGS: 374 17:07:01 -612.059205 22.4448 BFGS: 375 17:07:01 -612.442299 22.6241 BFGS: 376 17:07:01 -612.816700 22.6167 BFGS: 377 17:07:02 -613.194263 22.6265 BFGS: 378 17:07:02 -613.572123 22.5495 BFGS: 379 17:07:02 -613.957690 22.4840 BFGS: 380 17:07:02 -614.347280 22.3816 BFGS: 381 17:07:02 -614.745970 22.2858 BFGS: 382 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17:07:48 -712.481714 10.0614 BFGS: 690 17:07:48 -712.587678 9.8614 BFGS: 691 17:07:48 -712.701142 9.6163 BFGS: 692 17:07:48 -712.822682 9.3125 BFGS: 693 17:07:49 -712.953060 8.9575 BFGS: 694 17:07:49 -713.090636 8.5523 BFGS: 695 17:07:49 -713.235694 8.0961 BFGS: 696 17:07:49 -713.385752 7.5986 BFGS: 697 17:07:49 -713.538744 7.0494 BFGS: 698 17:07:49 -713.690618 6.4779 BFGS: 699 17:07:50 -713.837544 5.8619 BFGS: 700 17:07:50 -713.971967 5.2658 BFGS: 701 17:07:50 -714.088339 4.6570 BFGS: 702 17:07:50 -714.185121 4.2100 BFGS: 703 17:07:50 -714.258276 4.6925 BFGS: 704 17:07:50 -714.305484 4.6724 BFGS: 705 17:07:51 -714.350180 4.7093 BFGS: 706 17:07:51 -714.412539 4.4261 BFGS: 707 17:07:51 -714.459307 4.2491 BFGS: 708 17:07:51 -714.495143 4.1631 BFGS: 709 17:07:51 -714.540831 4.0585 BFGS: 710 17:07:51 -714.583909 4.0426 BFGS: 711 17:07:51 -714.614488 4.0016 BFGS: 712 17:07:51 -714.632900 3.9821 BFGS: 713 17:07:51 -714.649813 3.8849 BFGS: 714 17:07:51 -714.669235 3.6874 BFGS: 715 17:07:51 -714.689940 3.4292 BFGS: 716 17:07:52 -714.710644 3.1320 BFGS: 717 17:07:52 -714.727013 2.9547 BFGS: 718 17:07:52 -714.739189 2.8568 BFGS: 719 17:07:52 -714.746584 2.8810 BFGS: 720 17:07:52 -714.753301 2.8840 BFGS: 721 17:07:52 -714.762716 2.9232 BFGS: 722 17:07:52 -714.773770 2.9269 BFGS: 723 17:07:52 -714.785894 2.9575 BFGS: 724 17:07:52 -714.799170 2.9662 BFGS: 725 17:07:52 -714.817268 2.9797 BFGS: 726 17:07:52 -714.845308 2.9588 BFGS: 727 17:07:52 -714.876068 2.9103 BFGS: 728 17:07:53 -714.907126 2.8641 BFGS: 729 17:07:53 -714.938001 2.8062 BFGS: 730 17:07:53 -714.968918 2.7524 BFGS: 731 17:07:53 -714.999129 2.6958 BFGS: 732 17:07:53 -715.028902 2.6420 BFGS: 733 17:07:53 -715.057879 2.5894 BFGS: 734 17:07:53 -715.085941 2.5373 BFGS: 735 17:07:53 -715.112905 2.4864 BFGS: 736 17:07:53 -715.138795 2.4364 BFGS: 737 17:07:53 -715.163480 2.3867 BFGS: 738 17:07:53 -715.186898 2.3373 BFGS: 739 17:07:54 -715.209067 2.2900 BFGS: 740 17:07:54 -715.229912 2.2428 BFGS: 741 17:07:54 -715.249387 2.1970 BFGS: 742 17:07:54 -715.267506 2.1496 BFGS: 743 17:07:54 -715.284335 2.1043 BFGS: 744 17:07:54 -715.299720 2.0571 BFGS: 745 17:07:54 -715.313844 2.0099 BFGS: 746 17:07:54 -715.326646 1.9668 BFGS: 747 17:07:54 -715.338253 1.9216 BFGS: 748 17:07:54 -715.348747 1.8792 BFGS: 749 17:07:55 -715.358302 1.8412 BFGS: 750 17:07:55 -715.367000 1.8004 BFGS: 751 17:07:55 -715.375305 1.7645 BFGS: 752 17:07:55 -715.383702 1.7241 BFGS: 753 17:07:55 -715.392908 1.6876 BFGS: 754 17:07:55 -715.404190 1.6588 BFGS: 755 17:07:55 -715.418876 1.7437 BFGS: 756 17:07:55 -715.440359 1.8697 BFGS: 757 17:07:55 -715.467646 1.8960 BFGS: 758 17:07:55 -715.488285 1.8428 BFGS: 759 17:07:56 -715.502367 1.8798 BFGS: 760 17:07:56 -715.513642 1.8200 BFGS: 761 17:07:56 -715.521970 1.7511 BFGS: 762 17:07:56 -715.532753 1.9244 BFGS: 763 17:07:56 -715.542189 2.0720 BFGS: 764 17:07:56 -715.551843 2.1877 BFGS: 765 17:07:56 -715.561123 2.2651 BFGS: 766 17:07:56 -715.570932 2.3125 BFGS: 767 17:07:56 -715.581223 2.3429 BFGS: 768 17:07:56 -715.592693 2.3585 BFGS: 769 17:07:57 -715.605247 2.3598 BFGS: 770 17:07:57 -715.619057 2.3464 BFGS: 771 17:07:57 -715.633448 2.3251 BFGS: 772 17:07:57 -715.649092 2.2884 BFGS: 773 17:07:57 -715.664509 2.2544 BFGS: 774 17:07:57 -715.680383 2.2115 BFGS: 775 17:07:57 -715.694593 2.1863 BFGS: 776 17:07:57 -715.709401 2.2691 BFGS: 777 17:07:57 -715.722507 2.3408 BFGS: 778 17:07:57 -715.735639 2.4070 BFGS: 779 17:07:57 -715.747912 2.4520 BFGS: 780 17:07:58 -715.760578 2.4900 BFGS: 781 17:07:58 -715.773340 2.5173 BFGS: 782 17:07:58 -715.786991 2.5496 BFGS: 783 17:07:58 -715.800553 2.5777 BFGS: 784 17:07:58 -715.814724 2.6893 BFGS: 785 17:07:58 -715.828992 2.8072 BFGS: 786 17:07:58 -715.843945 2.9316 BFGS: 787 17:07:58 -715.858947 3.0578 BFGS: 788 17:07:58 -715.874493 3.1882 BFGS: 789 17:07:58 -715.890069 3.3140 BFGS: 790 17:07:59 -715.906610 3.4301 BFGS: 791 17:07:59 -715.924357 3.5097 BFGS: 792 17:07:59 -715.942494 3.4501 BFGS: 793 17:07:59 -715.962932 3.2894 BFGS: 794 17:07:59 -715.985064 3.0261 BFGS: 795 17:07:59 -716.007221 2.7798 BFGS: 796 17:07:59 -716.032913 2.6500 BFGS: 797 17:07:59 -716.065779 2.3208 BFGS: 798 17:07:59 -716.081605 2.2835 BFGS: 799 17:08:00 -716.100445 2.2046 BFGS: 800 17:08:00 -716.121797 2.3028 BFGS: 801 17:08:00 -716.141272 2.2278 BFGS: 802 17:08:00 -716.153537 2.1381 BFGS: 803 17:08:00 -716.166125 1.9001 BFGS: 804 17:08:00 -716.172819 1.9974 BFGS: 805 17:08:00 -716.178046 2.1031 BFGS: 806 17:08:00 -716.181903 2.0620 BFGS: 807 17:08:00 -716.184873 1.9616 BFGS: 808 17:08:00 -716.187095 1.8885 BFGS: 809 17:08:00 -716.188945 1.9574 BFGS: 810 17:08:01 -716.190497 1.9890 BFGS: 811 17:08:01 -716.191622 2.0441 BFGS: 812 17:08:01 -716.192528 2.0563 BFGS: 813 17:08:01 -716.193436 2.0887 BFGS: 814 17:08:01 -716.194796 2.1097 BFGS: 815 17:08:01 -716.197240 2.1579 BFGS: 816 17:08:01 -716.202114 2.2248 BFGS: 817 17:08:01 -716.210489 2.3334 BFGS: 818 17:08:02 -716.221650 2.3973 BFGS: 819 17:08:02 -716.231954 2.4273 BFGS: 820 17:08:02 -716.238967 2.3331 BFGS: 821 17:08:02 -716.243269 2.3059 BFGS: 822 17:08:02 -716.248351 2.3030 BFGS: 823 17:08:02 -716.255537 2.3308 BFGS: 824 17:08:02 -716.265100 2.3148 BFGS: 825 17:08:02 -716.275093 2.3033 BFGS: 826 17:08:03 -716.284895 2.2779 BFGS: 827 17:08:03 -716.295081 2.2573 BFGS: 828 17:08:03 -716.305239 2.2369 BFGS: 829 17:08:03 -716.315339 2.2219 BFGS: 830 17:08:03 -716.325230 2.2074 BFGS: 831 17:08:03 -716.334693 2.1961 BFGS: 832 17:08:03 -716.343590 2.1891 BFGS: 833 17:08:03 -716.351821 2.1773 BFGS: 834 17:08:03 -716.358980 2.1647 BFGS: 835 17:08:04 -716.364956 2.1514 BFGS: 836 17:08:04 -716.369502 2.1397 BFGS: 837 17:08:04 -716.372397 2.1219 BFGS: 838 17:08:04 -716.373270 2.1281 BFGS: 839 17:08:04 -716.373668 2.1379 BFGS: 840 17:08:04 -716.374109 2.1112 BFGS: 841 17:08:04 -716.374353 2.1070 BFGS: 842 17:08:04 -716.374726 2.0690 BFGS: 843 17:08:04 -716.375421 2.0593 BFGS: 844 17:08:05 -716.378000 2.0867 BFGS: 845 17:08:05 -716.382786 2.0934 BFGS: 846 17:08:05 -716.399376 2.0925 BFGS: 847 17:08:05 -716.418472 2.0257 BFGS: 848 17:08:05 -716.437060 1.9470 BFGS: 849 17:08:05 -716.456779 1.8508 BFGS: 850 17:08:05 -716.477461 1.7416 BFGS: 851 17:08:05 -716.498762 1.6203 BFGS: 852 17:08:05 -716.520206 1.4848 BFGS: 853 17:08:06 -716.541034 1.3394 BFGS: 854 17:08:06 -716.560469 1.1854 BFGS: 855 17:08:06 -716.577485 1.0357 BFGS: 856 17:08:06 -716.592773 0.8662 BFGS: 857 17:08:06 -716.604707 0.7592 BFGS: 858 17:08:06 -716.613084 0.7472 BFGS: 859 17:08:06 -716.618020 0.7643 BFGS: 860 17:08:06 -716.618752 0.7769 BFGS: 861 17:08:06 -716.618936 0.7796 BFGS: 862 17:08:07 -716.619833 0.7958 BFGS: 863 17:08:07 -716.620957 0.7897 BFGS: 864 17:08:07 -716.622835 0.7782 BFGS: 865 17:08:07 -716.625569 0.7058 BFGS: 866 17:08:07 -716.629952 0.4883 BFGS: 867 17:08:07 -716.634422 0.2702 BFGS: 868 17:08:07 -716.636894 0.1755 BFGS: 869 17:08:07 -716.637914 0.1107 BFGS: 870 17:08:07 -716.638127 0.0578 BFGS: 871 17:08:08 -716.638187 0.0184 BFGS: 872 17:08:08 -716.638202 0.0087 BFGS: 873 17:08:08 -716.638205 0.0043 BFGS: 874 17:08:08 -716.638206 0.0037 BFGS: 875 17:08:08 -716.638206 0.0024 BFGS: 876 17:08:08 -716.638207 0.0015 BFGS: 877 17:08:08 -716.638207 0.0010 BFGS: 878 17:08:08 -716.638207 0.0003 BFGS: 879 17:08:08 -716.638207 0.0001 BFGS: 880 17:08:09 -716.638207 0.0001 BFGS: 881 17:08:09 -716.638207 0.0000 BFGS: 882 17:08:09 -716.638207 0.0000 BFGS: 883 17:08:09 -716.638207 0.0000 BFGS: 884 17:08:09 -716.638207 0.0000 BFGS: 885 17:08:09 -716.638207 0.0000 BFGS: 886 17:08:09 -716.638207 0.0000 BFGS: 887 17:08:09 -716.638207 0.0000 BFGS: 888 17:08:10 -716.638207 0.0000 BFGS: 889 17:08:10 -716.638207 0.0000 BFGS: 890 17:08:10 -716.638207 0.0000 BFGS: 891 17:08:10 -716.638207 0.0000 BFGS: 892 17:08:10 -716.638207 0.0000 BFGS: 893 17:08:10 -716.638207 0.0000 BFGS: 894 17:08:10 -716.638207 0.0000 BFGS: 895 17:08:10 -716.638207 0.0000 Minimization converged after 895 steps. Maximum force component: 1.0335345665673373e-08 eV/Angstrom Maximum stress component: 2.9709327025593236e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.70661503e-01 4.05627313e-01 6.76502368e-01] [5.29338497e-01 5.94372687e-01 3.23497632e-01] [7.82858774e-01 7.01243402e-01 8.77536805e-01] [2.17141226e-01 2.98756598e-01 1.22463195e-01] [9.71321701e-01 3.36906406e-01 7.08819942e-01] [2.86782994e-02 6.63093594e-01 2.91180058e-01] [2.44107979e-01 9.89101493e-01 5.54230248e-01] [7.55892021e-01 1.08985073e-02 4.45769752e-01] [0.00000000e+00 1.00000000e+00 1.10139000e-16] [1.94626927e-01 6.78991164e-01 8.69384419e-01] [8.05373073e-01 3.21008836e-01 1.30615581e-01] [8.39105486e-01 4.49331347e-01 4.29076932e-01] [1.60894514e-01 5.50668653e-01 5.70923068e-01] [4.08800175e-01 1.11378349e-01 2.29547388e-01] [5.91199825e-01 8.88621651e-01 7.70452612e-01] [8.72212201e-01 9.14699946e-01 7.51046061e-01] [1.27787799e-01 8.53000545e-02 2.48953939e-01] [8.64028482e-01 1.85828951e-01 2.33474282e-01] [1.35971518e-01 8.14171049e-01 7.66525718e-01] [6.10620556e-01 2.16582382e-01 1.87561906e-01] [3.89379444e-01 7.83417618e-01 8.12438094e-01] [6.88479206e-01 1.44744012e-02 5.08962334e-02] [3.11520794e-01 9.85525599e-01 9.49103767e-01] [5.39803227e-01 8.46723724e-02 9.14344854e-01] [4.60196773e-01 9.15327628e-01 8.56551457e-02] [3.65245620e-01 7.47081924e-01 7.31631094e-02] [6.34754380e-01 2.52918076e-01 9.26836891e-01] [8.32687446e-01 1.18413991e-01 9.19676328e-01] [1.67312554e-01 8.81586009e-01 8.03236717e-02]] cellpar = Cell([[4.651007088414635, 0.972118911229764, -0.3439590009719937], [-1.3495586495230554, 7.170647090639976, -0.6550768253714813], [1.5867287489697215, -1.5385751499142446, 3.9759687055259514]]) forces = [[ 2.57129368e-09 1.07796573e-09 -6.23472493e-09] [-2.57129368e-09 -1.07796573e-09 6.23472493e-09] [ 6.00757251e-10 -9.49039020e-09 -2.66574227e-09] [-6.00757251e-10 9.49039020e-09 2.66574227e-09] [-1.97026096e-10 -9.09475608e-10 -9.18020049e-09] [ 1.97026096e-10 9.09475608e-10 9.18020049e-09] [ 4.58313587e-10 -5.21189894e-09 -2.89052371e-09] [-4.58313587e-10 5.21189894e-09 2.89052371e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.95231563e-09 4.68548808e-09 -8.89583880e-09] [-1.95231563e-09 -4.68548808e-09 8.89583880e-09] [-4.67854300e-09 -2.97961649e-09 -5.05547450e-10] [ 4.67854300e-09 2.97961649e-09 5.05547450e-10] [-1.12024161e-09 4.14269548e-09 1.30311155e-09] [ 1.12024161e-09 -4.14269548e-09 -1.30311155e-09] [-8.71807260e-10 4.06057610e-10 -1.03353457e-08] [ 8.71807260e-10 -4.06057610e-10 1.03353457e-08] [-2.77147853e-09 4.84708943e-09 1.35860540e-09] [ 2.77147853e-09 -4.84708943e-09 -1.35860540e-09] [ 2.49289117e-09 -3.52735864e-09 5.51347250e-09] [-2.49289117e-09 3.52735864e-09 -5.51347250e-09] [ 4.54693408e-09 4.47597147e-09 2.19955638e-09] [-4.54693408e-09 -4.47597147e-09 -2.19955638e-09] [ 3.24937615e-09 -6.58391213e-09 -4.04991158e-09] [-3.24937615e-09 6.58391213e-09 4.04991158e-09] [-9.70911187e-10 -3.35089067e-09 8.01722957e-11] [ 9.70911187e-10 3.35089067e-09 -8.01722957e-11] [ 1.72366337e-09 -2.03568094e-09 -1.25052320e-09] [-1.72366337e-09 2.03568094e-09 1.25052320e-09]] stress = [-1.02912181e-10 8.75075056e-11 -2.97093270e-10 1.22190076e-10 -6.98756468e-11 1.60731129e-10] energy per atom = -24.711662298760118 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0