element(s): ['Cr', 'O'] AFLOW prototype label: A3B8_mC22_12_ai_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0149', '0.60556412', '0.73225438', '87.435', '0.63851282', '0.2380902', '0.21404257', '0.9229841', '0.31394113', '0.53260005', '0.5325712', '0.25448344', '0.1983325'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.36148718 0. 0.7619098 ] [0.78595743 0. 0.0770159 ] [0.68605887 0. 0.46739995] [0.4674288 0.25448344 0.8016675 ]] spacegroup = 12 cell = [[9.0149, 0, 0], [0, 5.4591, 0], [0.29542180912738, 0, 6.5945862186108]] ========================================= Step Time Energy fmax BFGS: 0 16:07:30 191.299883 344.3958 BFGS: 1 16:07:31 98.128942 161.9878 BFGS: 2 16:07:31 49.210646 181.6132 BFGS: 3 16:07:31 34.698387 152.9423 BFGS: 4 16:07:31 9.925917 136.5525 BFGS: 5 16:07:32 -7.478085 123.9162 BFGS: 6 16:07:33 -20.025892 115.4502 BFGS: 7 16:07:33 -31.892258 107.3471 BFGS: 8 16:07:34 -43.960981 97.7250 BFGS: 9 16:07:34 -56.580283 85.4727 BFGS: 10 16:07:34 -69.117082 70.9212 BFGS: 11 16:07:35 -78.792676 58.2082 BFGS: 12 16:07:35 -86.573055 47.2858 BFGS: 13 16:07:36 -92.997962 37.9544 BFGS: 14 16:07:36 -98.374294 30.0211 BFGS: 15 16:07:36 -102.881233 23.3524 BFGS: 16 16:07:36 -106.650451 17.8186 BFGS: 17 16:07:37 -109.797658 13.3314 BFGS: 18 16:07:37 -112.441228 9.7876 BFGS: 19 16:07:38 -114.486142 7.6916 BFGS: 20 16:07:38 -116.105542 6.3369 BFGS: 21 16:07:38 -117.496165 5.3019 BFGS: 22 16:07:38 -118.769751 4.4817 BFGS: 23 16:07:39 -119.995972 4.6544 BFGS: 24 16:07:39 -121.219650 4.8211 BFGS: 25 16:07:39 -122.496939 4.9890 BFGS: 26 16:07:40 -123.888999 5.1592 BFGS: 27 16:07:40 -125.415078 5.3327 BFGS: 28 16:07:40 -127.091840 5.5798 BFGS: 29 16:07:40 -128.998073 5.8285 BFGS: 30 16:07:40 -131.182640 6.6414 BFGS: 31 16:07:41 -133.537230 7.7511 BFGS: 32 16:07:41 -136.072482 8.9519 BFGS: 33 16:07:41 -138.788650 10.1540 BFGS: 34 16:07:42 -141.665781 11.1778 BFGS: 35 16:07:42 -144.645376 11.6065 BFGS: 36 16:07:42 -147.614743 10.5001 BFGS: 37 16:07:43 -150.453097 7.4570 BFGS: 38 16:07:43 -152.505843 7.7545 BFGS: 39 16:07:44 -154.246761 8.1001 BFGS: 40 16:07:44 -155.877751 8.4714 BFGS: 41 16:07:45 -157.435245 8.8564 BFGS: 42 16:07:45 -158.956990 9.2301 BFGS: 43 16:07:46 -160.454397 9.5917 BFGS: 44 16:07:46 -161.930608 9.9423 BFGS: 45 16:07:47 -163.382526 10.2816 BFGS: 46 16:07:47 -164.805952 10.5955 BFGS: 47 16:07:48 -166.196433 10.8780 BFGS: 48 16:07:48 -167.548545 11.1335 BFGS: 49 16:07:49 -168.859104 11.3544 BFGS: 50 16:07:49 -170.126037 11.7845 BFGS: 51 16:07:50 -171.347696 12.7375 BFGS: 52 16:07:50 -172.525014 13.6291 BFGS: 53 16:07:51 -173.661035 14.4477 BFGS: 54 16:07:51 -174.759717 15.1960 BFGS: 55 16:07:51 -175.825727 15.8751 BFGS: 56 16:07:51 -176.863799 16.4909 BFGS: 57 16:07:52 -177.878607 17.0492 BFGS: 58 16:07:52 -178.874888 17.5559 BFGS: 59 16:07:53 -179.855749 18.0210 BFGS: 60 16:07:53 -180.824279 18.4510 BFGS: 61 16:07:54 -181.783861 18.8482 BFGS: 62 16:07:54 -182.735311 19.2124 BFGS: 63 16:07:55 -183.680214 19.5579 BFGS: 64 16:07:55 -184.620096 19.8742 BFGS: 65 16:07:56 -185.556226 20.1757 BFGS: 66 16:07:57 -186.489511 20.4593 BFGS: 67 16:07:57 -187.420631 20.7271 BFGS: 68 16:07:58 -188.349949 20.9788 BFGS: 69 16:07:58 -189.278101 21.2136 BFGS: 70 16:07:59 -190.205264 21.4364 BFGS: 71 16:07:59 -191.126349 21.6293 BFGS: 72 16:08:00 -192.086286 21.7545 BFGS: 73 16:08:01 -193.101469 22.1411 BFGS: 74 16:08:01 -193.932056 22.3655 BFGS: 75 16:08:01 -194.782876 22.5985 BFGS: 76 16:08:02 -195.556480 22.7725 BFGS: 77 16:08:02 -196.312602 22.9439 BFGS: 78 16:08:03 -197.040490 23.0851 BFGS: 79 16:08:03 -197.745650 23.2253 BFGS: 80 16:08:04 -198.440934 23.3452 BFGS: 81 16:08:04 -199.126689 23.4635 BFGS: 82 16:08:04 -199.801632 23.5754 BFGS: 83 16:08:05 -200.474808 23.6812 BFGS: 84 16:08:05 -201.145228 23.7850 BFGS: 85 16:08:06 -201.815901 23.8874 BFGS: 86 16:08:06 -202.489007 23.9878 BFGS: 87 16:08:07 -203.163959 24.0882 BFGS: 88 16:08:07 -203.846311 24.1868 BFGS: 89 16:08:07 -204.534594 24.2848 BFGS: 90 16:08:07 -205.230993 24.3817 BFGS: 91 16:08:08 -205.935828 24.4770 BFGS: 92 16:08:08 -206.648400 24.5710 BFGS: 93 16:08:09 -207.358407 24.6678 BFGS: 94 16:08:09 -208.076168 24.7644 BFGS: 95 16:08:10 -208.807321 24.8605 BFGS: 96 16:08:10 -209.549753 24.9527 BFGS: 97 16:08:11 -210.300321 25.0446 BFGS: 98 16:08:11 -211.050045 25.1329 BFGS: 99 16:08:12 -211.811602 25.2304 BFGS: 100 16:08:12 -212.584944 25.3111 BFGS: 101 16:08:12 -213.358334 25.3979 BFGS: 102 16:08:13 -214.140069 25.4691 BFGS: 103 16:08:14 -214.926071 25.5377 BFGS: 104 16:08:14 -215.716827 25.5933 BFGS: 105 16:08:14 -216.498420 25.6538 BFGS: 106 16:08:15 -217.287118 25.7073 BFGS: 107 16:08:15 -218.081547 25.7522 BFGS: 108 16:08:16 -218.878157 25.7909 BFGS: 109 16:08:16 -219.676455 25.8226 BFGS: 110 16:08:17 -220.475476 25.8474 BFGS: 111 16:08:17 -221.272772 25.8642 BFGS: 112 16:08:18 -222.069453 25.8772 BFGS: 113 16:08:18 -222.863387 25.8854 BFGS: 114 16:08:19 -223.657796 25.8957 BFGS: 115 16:08:19 -224.450707 25.8945 BFGS: 116 16:08:19 -225.244323 25.8987 BFGS: 117 16:08:20 -226.039280 25.8934 BFGS: 118 16:08:20 -226.834658 25.8921 BFGS: 119 16:08:21 -227.632952 25.8830 BFGS: 120 16:08:21 -228.429778 25.8731 BFGS: 121 16:08:22 -229.229325 25.8645 BFGS: 122 16:08:22 -230.029002 25.8562 BFGS: 123 16:08:23 -230.830861 25.8499 BFGS: 124 16:08:23 -231.634261 25.8469 BFGS: 125 16:08:24 -232.438599 25.8449 BFGS: 126 16:08:24 -233.245526 25.8497 BFGS: 127 16:08:25 -234.057468 25.8542 BFGS: 128 16:08:25 -234.873207 25.8633 BFGS: 129 16:08:26 -235.693613 25.8734 BFGS: 130 16:08:26 -236.515618 25.8822 BFGS: 131 16:08:27 -237.339316 25.9040 BFGS: 132 16:08:27 -238.165936 25.9196 BFGS: 133 16:08:28 -238.991543 25.9376 BFGS: 134 16:08:28 -239.817396 25.9622 BFGS: 135 16:08:29 -240.641767 25.9883 BFGS: 136 16:08:29 -241.462376 26.0209 BFGS: 137 16:08:29 -242.282569 26.0607 BFGS: 138 16:08:30 -243.102674 26.1051 BFGS: 139 16:08:30 -243.922218 26.1558 BFGS: 140 16:08:30 -244.741517 26.2134 BFGS: 141 16:08:31 -245.561129 26.2786 BFGS: 142 16:08:31 -246.380340 26.3468 BFGS: 143 16:08:31 -247.202739 26.4323 BFGS: 144 16:08:32 -248.032102 26.5255 BFGS: 145 16:08:32 -248.870516 26.6352 BFGS: 146 16:08:32 -249.728762 26.7749 BFGS: 147 16:08:32 -250.602244 26.8966 BFGS: 148 16:08:32 -251.485161 27.0485 BFGS: 149 16:08:32 -252.386873 27.2387 BFGS: 150 16:08:33 -253.317009 27.4458 BFGS: 151 16:08:33 -254.272232 27.6636 BFGS: 152 16:08:34 -255.256882 27.9209 BFGS: 153 16:08:34 -256.276036 28.2095 BFGS: 154 16:08:34 -257.329101 28.5505 BFGS: 155 16:08:35 -258.331206 28.9136 BFGS: 156 16:08:35 -259.290661 29.2557 BFGS: 157 16:08:36 -260.225701 29.6259 BFGS: 158 16:08:36 -261.137051 30.0356 BFGS: 159 16:08:36 -262.032391 30.4489 BFGS: 160 16:08:36 -262.921998 30.9173 BFGS: 161 16:08:36 -263.792187 31.4312 BFGS: 162 16:08:36 -264.650988 31.9472 BFGS: 163 16:08:37 -265.493296 32.5273 BFGS: 164 16:08:37 -266.309678 33.1168 BFGS: 165 16:08:37 -267.106326 33.7257 BFGS: 166 16:08:38 -267.859491 34.4002 BFGS: 167 16:08:38 -268.599700 34.9694 BFGS: 168 16:08:38 -269.292533 35.6945 BFGS: 169 16:08:39 -269.957781 36.2908 BFGS: 170 16:08:39 -270.615103 36.9076 BFGS: 171 16:08:39 -271.300823 37.4708 BFGS: 172 16:08:39 -272.080048 38.0699 BFGS: 173 16:08:39 -272.886220 38.7644 BFGS: 174 16:08:39 -273.850074 39.4279 BFGS: 175 16:08:39 -274.816724 40.1417 BFGS: 176 16:08:40 -275.766065 41.0919 BFGS: 177 16:08:40 -276.687093 41.8599 BFGS: 178 16:08:40 -277.530004 42.8989 BFGS: 179 16:08:40 -278.437151 43.8694 BFGS: 180 16:08:40 -279.420063 44.8097 BFGS: 181 16:08:40 -280.310955 45.6504 BFGS: 182 16:08:40 -281.270033 46.6918 BFGS: 183 16:08:41 -282.197424 47.6728 BFGS: 184 16:08:41 -283.163482 48.7633 BFGS: 185 16:08:41 -284.136540 49.8642 BFGS: 186 16:08:42 -285.097251 50.9382 BFGS: 187 16:08:42 -286.004271 52.0447 BFGS: 188 16:08:43 -286.922375 53.0709 BFGS: 189 16:08:43 -287.778843 54.1326 BFGS: 190 16:08:44 -288.650270 55.0918 BFGS: 191 16:08:44 -289.449900 56.1330 BFGS: 192 16:08:44 -290.287540 56.9820 BFGS: 193 16:08:45 -291.048580 57.9809 BFGS: 194 16:08:45 -291.849125 58.7556 BFGS: 195 16:08:46 -292.632347 59.5943 BFGS: 196 16:08:46 -293.426901 60.3311 BFGS: 197 16:08:46 -294.161266 61.2297 BFGS: 198 16:08:46 -294.916064 61.9050 BFGS: 199 16:08:46 -295.671015 62.5667 BFGS: 200 16:08:46 -296.406045 63.2569 BFGS: 201 16:08:46 -297.146281 63.8222 BFGS: 202 16:08:47 -297.848982 64.5201 BFGS: 203 16:08:47 -298.560299 65.0039 BFGS: 204 16:08:47 -299.271553 65.4575 BFGS: 205 16:08:47 -299.962042 66.3706 BFGS: 206 16:08:47 -300.645232 67.4842 BFGS: 207 16:08:47 -301.315906 68.5606 BFGS: 208 16:08:48 -301.975867 69.5985 BFGS: 209 16:08:48 -302.624603 70.6181 BFGS: 210 16:08:48 -303.261672 71.5953 BFGS: 211 16:08:48 -303.890253 72.5329 BFGS: 212 16:08:49 -304.512305 73.4287 BFGS: 213 16:08:49 -305.129511 74.2852 BFGS: 214 16:08:49 -305.744722 75.0984 BFGS: 215 16:08:49 -306.359704 75.8642 BFGS: 216 16:08:49 -306.975946 76.5834 BFGS: 217 16:08:50 -307.599014 77.2462 BFGS: 218 16:08:50 -308.229793 77.8634 BFGS: 219 16:08:51 -308.873959 78.4219 BFGS: 220 16:08:52 -309.532612 78.9120 BFGS: 221 16:08:52 -310.220865 79.3311 BFGS: 222 16:08:53 -310.921433 79.6711 BFGS: 223 16:08:53 -311.701337 79.9252 BFGS: 224 16:08:54 -312.429857 80.0946 BFGS: 225 16:08:54 -313.110033 80.0972 BFGS: 226 16:08:54 -313.999334 79.9406 BFGS: 227 16:08:55 -314.939110 79.6889 BFGS: 228 16:08:55 -315.921333 79.3366 BFGS: 229 16:08:56 -316.941458 78.8891 BFGS: 230 16:08:56 -318.000718 78.3322 BFGS: 231 16:08:57 -319.097425 77.6554 BFGS: 232 16:08:58 -320.228448 76.8611 BFGS: 233 16:08:58 -321.391207 75.9405 BFGS: 234 16:08:59 -322.583433 74.9100 BFGS: 235 16:08:59 -323.800630 73.7824 BFGS: 236 16:08:59 -325.039439 72.5591 BFGS: 237 16:09:00 -326.291699 71.2791 BFGS: 238 16:09:00 -327.554046 69.9420 BFGS: 239 16:09:01 -328.819387 68.5681 BFGS: 240 16:09:01 -330.081040 67.1660 BFGS: 241 16:09:01 -331.333680 65.7501 BFGS: 242 16:09:02 -332.571488 64.3398 BFGS: 243 16:09:02 -333.792327 62.9284 BFGS: 244 16:09:03 -334.992277 61.5280 BFGS: 245 16:09:03 -336.168003 60.1498 BFGS: 246 16:09:04 -337.320107 58.7923 BFGS: 247 16:09:04 -338.448663 57.4646 BFGS: 248 16:09:04 -339.551447 56.1628 BFGS: 249 16:09:05 -340.630586 54.8945 BFGS: 250 16:09:06 -341.687018 53.6573 BFGS: 251 16:09:06 -342.721511 52.4528 BFGS: 252 16:09:06 -343.735100 51.2816 BFGS: 253 16:09:07 -344.728487 50.1466 BFGS: 254 16:09:07 -345.702852 49.0419 BFGS: 255 16:09:07 -346.659966 47.9701 BFGS: 256 16:09:08 -347.599833 46.9315 BFGS: 257 16:09:08 -348.523533 45.9257 BFGS: 258 16:09:09 -349.432691 44.9493 BFGS: 259 16:09:09 -350.329312 43.9997 BFGS: 260 16:09:09 -351.215312 43.0761 BFGS: 261 16:09:10 -352.088195 42.1851 BFGS: 262 16:09:10 -352.951781 41.3139 BFGS: 263 16:09:10 -353.806885 40.4674 BFGS: 264 16:09:11 -354.654388 39.6431 BFGS: 265 16:09:11 -355.494845 38.8584 BFGS: 266 16:09:11 -356.327825 38.0779 BFGS: 267 16:09:12 -357.155498 37.3165 BFGS: 268 16:09:12 -357.978114 36.5840 BFGS: 269 16:09:13 -358.795715 36.2222 BFGS: 270 16:09:13 -359.608614 35.8696 BFGS: 271 16:09:13 -360.417522 35.5202 BFGS: 272 16:09:14 -361.222722 35.1761 BFGS: 273 16:09:14 -362.024401 34.8384 BFGS: 274 16:09:15 -362.822247 34.5084 BFGS: 275 16:09:15 -363.617134 34.1856 BFGS: 276 16:09:15 -364.408151 33.8718 BFGS: 277 16:09:16 -365.194341 33.5715 BFGS: 278 16:09:16 -365.976931 33.2777 BFGS: 279 16:09:17 -366.754840 32.9927 BFGS: 280 16:09:17 -367.527982 32.7153 BFGS: 281 16:09:17 -368.295887 32.4473 BFGS: 282 16:09:18 -369.057973 32.1891 BFGS: 283 16:09:18 -369.813735 32.1410 BFGS: 284 16:09:18 -370.561837 32.2968 BFGS: 285 16:09:19 -371.301359 32.4384 BFGS: 286 16:09:19 -372.030955 32.5690 BFGS: 287 16:09:19 -372.750408 32.6814 BFGS: 288 16:09:19 -373.458598 32.7764 BFGS: 289 16:09:20 -374.154259 32.8532 BFGS: 290 16:09:20 -374.836054 32.9109 BFGS: 291 16:09:20 -375.502349 32.9489 BFGS: 292 16:09:20 -376.151046 32.9647 BFGS: 293 16:09:21 -376.780954 32.9619 BFGS: 294 16:09:21 -377.390587 32.9447 BFGS: 295 16:09:21 -377.977037 32.9063 BFGS: 296 16:09:22 -378.541102 32.8576 BFGS: 297 16:09:22 -379.083424 32.7991 BFGS: 298 16:09:22 -379.607650 32.7406 BFGS: 299 16:09:22 -380.119960 32.6873 BFGS: 300 16:09:23 -380.626783 32.6398 BFGS: 301 16:09:23 -381.131427 32.5918 BFGS: 302 16:09:24 -381.637861 32.5391 BFGS: 303 16:09:24 -382.147376 32.4751 BFGS: 304 16:09:24 -382.660759 32.3950 BFGS: 305 16:09:24 -383.178593 32.2957 BFGS: 306 16:09:25 -383.701409 32.1753 BFGS: 307 16:09:25 -384.229772 32.0324 BFGS: 308 16:09:25 -384.764322 31.8663 BFGS: 309 16:09:26 -385.305774 31.6764 BFGS: 310 16:09:26 -385.854887 31.4620 BFGS: 311 16:09:26 -386.412348 31.2221 BFGS: 312 16:09:27 -386.978564 30.9553 BFGS: 313 16:09:27 -387.553289 30.6594 BFGS: 314 16:09:27 -388.125177 30.3370 BFGS: 315 16:09:27 -388.668558 29.9964 BFGS: 316 16:09:28 -389.186158 29.6426 BFGS: 317 16:09:28 -389.682433 29.2632 BFGS: 318 16:09:28 -390.163265 28.8569 BFGS: 319 16:09:28 -390.634280 28.4170 BFGS: 320 16:09:29 -391.097596 27.9467 BFGS: 321 16:09:29 -391.554726 27.4418 BFGS: 322 16:09:29 -392.005879 26.9052 BFGS: 323 16:09:29 -392.450188 26.3409 BFGS: 324 16:09:30 -392.886963 25.7597 BFGS: 325 16:09:30 -393.315568 25.1438 BFGS: 326 16:09:30 -393.734796 24.5071 BFGS: 327 16:09:31 -394.144039 23.8515 BFGS: 328 16:09:31 -394.542789 23.1797 BFGS: 329 16:09:31 -394.927089 22.5002 BFGS: 330 16:09:31 -395.294805 21.8193 BFGS: 331 16:09:31 -395.646902 21.1384 BFGS: 332 16:09:32 -395.984459 20.4597 BFGS: 333 16:09:32 -396.308255 19.7815 BFGS: 334 16:09:32 -396.619111 19.1054 BFGS: 335 16:09:32 -396.917889 18.4311 BFGS: 336 16:09:32 -397.205346 17.7592 BFGS: 337 16:09:32 -397.481901 17.0906 BFGS: 338 16:09:33 -397.748141 16.4253 BFGS: 339 16:09:33 -398.004655 15.7640 BFGS: 340 16:09:33 -398.251669 15.1010 BFGS: 341 16:09:34 -398.489203 14.4552 BFGS: 342 16:09:34 -398.718129 13.8149 BFGS: 343 16:09:34 -398.938937 13.1800 BFGS: 344 16:09:34 -399.151757 12.6004 BFGS: 345 16:09:35 -399.356558 12.3378 BFGS: 346 16:09:35 -399.554140 12.0794 BFGS: 347 16:09:35 -399.744598 11.8252 BFGS: 348 16:09:35 -399.928434 11.5754 BFGS: 349 16:09:36 -400.105985 11.3298 BFGS: 350 16:09:36 -400.277640 11.0885 BFGS: 351 16:09:36 -400.443887 10.8515 BFGS: 352 16:09:37 -400.604385 10.6236 BFGS: 353 16:09:37 -400.760658 10.3966 BFGS: 354 16:09:37 -400.913111 10.1740 BFGS: 355 16:09:37 -401.062512 9.9568 BFGS: 356 16:09:37 -401.209935 9.7431 BFGS: 357 16:09:37 -401.356768 9.5328 BFGS: 358 16:09:37 -401.505004 9.3256 BFGS: 359 16:09:37 -401.657410 9.1210 BFGS: 360 16:09:37 -401.818773 8.9187 BFGS: 361 16:09:37 -401.997284 8.7181 BFGS: 362 16:09:37 -402.208819 8.5211 BFGS: 363 16:09:38 -402.489050 8.3314 BFGS: 364 16:09:38 -402.924145 8.2073 BFGS: 365 16:09:38 -403.321522 8.3026 BFGS: 366 16:09:38 -403.643100 8.5324 BFGS: 367 16:09:38 -403.932638 8.8394 BFGS: 368 16:09:38 -404.207892 9.2072 BFGS: 369 16:09:38 -404.477434 9.6267 BFGS: 370 16:09:38 -404.745500 10.0882 BFGS: 371 16:09:38 -405.014808 10.5935 BFGS: 372 16:09:38 -405.286436 11.1368 BFGS: 373 16:09:38 -405.560817 11.7188 BFGS: 374 16:09:38 -405.837952 12.3487 BFGS: 375 16:09:38 -406.114728 13.0311 BFGS: 376 16:09:38 -406.387076 13.7722 BFGS: 377 16:09:39 -406.673362 14.5044 BFGS: 378 16:09:39 -406.961264 15.2715 BFGS: 379 16:09:39 -407.273901 16.0233 BFGS: 380 16:09:39 -407.594171 16.8178 BFGS: 381 16:09:39 -407.928117 17.6462 BFGS: 382 16:09:39 -408.283901 18.4632 BFGS: 383 16:09:39 -408.637460 19.1969 BFGS: 384 16:09:39 -409.022928 19.8639 BFGS: 385 16:09:39 -409.442505 20.3937 BFGS: 386 16:09:39 -409.937733 20.7957 BFGS: 387 16:09:39 -410.455485 21.0244 BFGS: 388 16:09:39 -410.919439 21.1063 BFGS: 389 16:09:39 -411.352068 21.1172 BFGS: 390 16:09:39 -411.764041 21.1004 BFGS: 391 16:09:39 -412.161227 21.0787 BFGS: 392 16:09:39 -412.547460 21.0649 BFGS: 393 16:09:39 -412.924104 21.0701 BFGS: 394 16:09:40 -413.294896 21.0829 BFGS: 395 16:09:40 -413.660254 21.1170 BFGS: 396 16:09:40 -414.021383 21.1662 BFGS: 397 16:09:40 -414.379172 21.2300 BFGS: 398 16:09:40 -414.734055 21.3075 BFGS: 399 16:09:40 -415.086479 21.3975 BFGS: 400 16:09:40 -415.436909 21.4970 BFGS: 401 16:09:40 -415.785896 21.6015 BFGS: 402 16:09:40 -416.133670 21.7109 BFGS: 403 16:09:40 -416.480929 21.8200 BFGS: 404 16:09:40 -416.827559 21.9294 BFGS: 405 16:09:40 -417.174237 22.0333 BFGS: 406 16:09:40 -417.520748 22.1329 BFGS: 407 16:09:40 -417.867252 22.2221 BFGS: 408 16:09:40 -418.213499 22.3155 BFGS: 409 16:09:41 -418.559360 22.4042 BFGS: 410 16:09:41 -418.904109 22.4886 BFGS: 411 16:09:41 -419.247933 22.5709 BFGS: 412 16:09:41 -419.590571 22.6498 BFGS: 413 16:09:41 -419.931879 22.7289 BFGS: 414 16:09:41 -420.271977 22.7980 BFGS: 415 16:09:41 -420.612013 22.8580 BFGS: 416 16:09:41 -420.949160 22.9168 BFGS: 417 16:09:41 -421.283954 22.9672 BFGS: 418 16:09:41 -421.615631 23.0093 BFGS: 419 16:09:41 -421.943424 23.0413 BFGS: 420 16:09:41 -422.265882 23.0704 BFGS: 421 16:09:41 -422.581629 23.0967 BFGS: 422 16:09:41 -422.890892 23.1071 BFGS: 423 16:09:41 -423.192491 23.1139 BFGS: 424 16:09:41 -423.486108 23.1167 BFGS: 425 16:09:41 -423.771941 23.1230 BFGS: 426 16:09:41 -424.049669 23.1460 BFGS: 427 16:09:42 -424.321739 23.1634 BFGS: 428 16:09:42 -424.588234 23.1885 BFGS: 429 16:09:42 -424.849494 23.2170 BFGS: 430 16:09:42 -425.106027 23.2538 BFGS: 431 16:09:42 -425.358486 23.2947 BFGS: 432 16:09:42 -425.607273 23.3415 BFGS: 433 16:09:42 -425.852843 23.3919 BFGS: 434 16:09:42 -426.095430 23.4473 BFGS: 435 16:09:42 -426.335474 23.5043 BFGS: 436 16:09:42 -426.573066 23.5635 BFGS: 437 16:09:42 -426.808405 23.6242 BFGS: 438 16:09:42 -427.041497 23.6858 BFGS: 439 16:09:42 -427.272228 23.7569 BFGS: 440 16:09:42 -427.501103 23.8236 BFGS: 441 16:09:43 -427.728111 23.8852 BFGS: 442 16:09:43 -427.952766 23.9444 BFGS: 443 16:09:43 -428.175003 24.0005 BFGS: 444 16:09:43 -428.394737 24.0532 BFGS: 445 16:09:43 -428.611973 24.1010 BFGS: 446 16:09:43 -428.826522 24.1434 BFGS: 447 16:09:43 -429.038132 24.1810 BFGS: 448 16:09:43 -429.246774 24.2126 BFGS: 449 16:09:43 -429.452380 24.2382 BFGS: 450 16:09:43 -429.654912 24.2576 BFGS: 451 16:09:43 -429.854365 24.2682 BFGS: 452 16:09:43 -430.051246 24.2763 BFGS: 453 16:09:43 -430.243766 24.2882 BFGS: 454 16:09:43 -430.434366 24.2845 BFGS: 455 16:09:43 -430.622247 24.2786 BFGS: 456 16:09:44 -430.806535 24.2676 BFGS: 457 16:09:44 -430.988204 24.2496 BFGS: 458 16:09:44 -431.166871 24.2238 BFGS: 459 16:09:44 -431.342351 24.1975 BFGS: 460 16:09:44 -431.514723 24.1641 BFGS: 461 16:09:44 -431.683714 24.1275 BFGS: 462 16:09:44 -431.849302 24.0878 BFGS: 463 16:09:44 -432.011630 24.0420 BFGS: 464 16:09:44 -432.170232 24.0016 BFGS: 465 16:09:44 -432.325701 23.9532 BFGS: 466 16:09:44 -432.477725 23.9050 BFGS: 467 16:09:44 -432.626414 23.8536 BFGS: 468 16:09:44 -432.771810 23.8014 BFGS: 469 16:09:44 -432.913629 23.7539 BFGS: 470 16:09:44 -433.052589 23.6989 BFGS: 471 16:09:44 -433.188212 23.6435 BFGS: 472 16:09:44 -433.320796 23.5870 BFGS: 473 16:09:45 -433.450586 23.5269 BFGS: 474 16:09:45 -433.577186 23.4738 BFGS: 475 16:09:45 -433.700900 23.4117 BFGS: 476 16:09:45 -433.821881 23.3548 BFGS: 477 16:09:45 -433.940257 23.2923 BFGS: 478 16:09:45 -434.056127 23.2325 BFGS: 479 16:09:45 -434.169373 23.1705 BFGS: 480 16:09:45 -434.280408 23.1105 BFGS: 481 16:09:45 -434.389195 23.0466 BFGS: 482 16:09:45 -434.495935 22.9849 BFGS: 483 16:09:45 -434.600879 22.9193 BFGS: 484 16:09:45 -434.703716 22.8540 BFGS: 485 16:09:45 -434.804749 22.7922 BFGS: 486 16:09:45 -434.904408 22.7258 BFGS: 487 16:09:45 -435.002706 22.6601 BFGS: 488 16:09:45 -435.099820 22.5923 BFGS: 489 16:09:45 -435.196128 22.5243 BFGS: 490 16:09:45 -435.290934 22.4580 BFGS: 491 16:09:45 -435.385458 22.3869 BFGS: 492 16:09:45 -435.478913 22.3161 BFGS: 493 16:09:45 -435.572345 22.2495 BFGS: 494 16:09:46 -435.665541 22.1754 BFGS: 495 16:09:46 -435.758947 22.1072 BFGS: 496 16:09:46 -435.852821 22.0322 BFGS: 497 16:09:46 -435.947004 21.9608 BFGS: 498 16:09:46 -436.042044 21.8924 BFGS: 499 16:09:46 -436.138536 21.8174 BFGS: 500 16:09:46 -436.236493 21.7460 BFGS: 501 16:09:46 -436.336872 21.6739 BFGS: 502 16:09:46 -436.439340 21.6004 BFGS: 503 16:09:46 -436.545182 21.5289 BFGS: 504 16:09:46 -436.654549 21.4521 BFGS: 505 16:09:46 -436.768314 21.3800 BFGS: 506 16:09:46 -436.886997 21.3023 BFGS: 507 16:09:46 -437.011429 21.2286 BFGS: 508 16:09:46 -437.142165 21.1513 BFGS: 509 16:09:46 -437.280558 21.0729 BFGS: 510 16:09:46 -437.427084 20.9956 BFGS: 511 16:09:46 -437.582263 20.9225 BFGS: 512 16:09:46 -437.748454 20.8429 BFGS: 513 16:09:46 -437.926047 20.7607 BFGS: 514 16:09:47 -438.115477 20.6819 BFGS: 515 16:09:47 -438.318655 20.5827 BFGS: 516 16:09:47 -438.535198 20.5166 BFGS: 517 16:09:47 -438.767579 20.4181 BFGS: 518 16:09:47 -439.015974 20.3349 BFGS: 519 16:09:47 -439.280823 20.2269 BFGS: 520 16:09:47 -439.562837 20.1286 BFGS: 521 16:09:47 -439.861571 20.0087 BFGS: 522 16:09:47 -440.177472 19.8941 BFGS: 523 16:09:47 -440.509049 19.7605 BFGS: 524 16:09:47 -440.857489 19.6311 BFGS: 525 16:09:47 -441.220598 19.4829 BFGS: 526 16:09:47 -441.599740 19.3345 BFGS: 527 16:09:48 -441.992551 19.1632 BFGS: 528 16:09:48 -442.398827 18.9950 BFGS: 529 16:09:48 -442.817829 18.8005 BFGS: 530 16:09:48 -443.249497 18.6094 BFGS: 531 16:09:48 -443.690907 18.3886 BFGS: 532 16:09:48 -444.145559 18.1713 BFGS: 533 16:09:48 -444.610950 17.9166 BFGS: 534 16:09:48 -445.090422 17.6691 BFGS: 535 16:09:48 -445.582687 17.3718 BFGS: 536 16:09:48 -446.092052 17.0885 BFGS: 537 16:09:49 -446.617173 16.7459 BFGS: 538 16:09:49 -447.168095 16.4173 BFGS: 539 16:09:49 -447.744307 15.9951 BFGS: 540 16:09:49 -448.355813 15.6217 BFGS: 541 16:09:49 -449.011862 15.0786 BFGS: 542 16:09:49 -449.724572 14.6474 BFGS: 543 16:09:49 -450.523993 14.0352 BFGS: 544 16:09:49 -451.431242 13.8885 BFGS: 545 16:09:49 -452.541988 13.8936 BFGS: 546 16:09:49 -453.392936 13.5751 BFGS: 547 16:09:50 -454.192860 13.5149 BFGS: 548 16:09:50 -454.859614 13.2317 BFGS: 549 16:09:50 -455.458935 13.0563 BFGS: 550 16:09:50 -456.018037 12.8416 BFGS: 551 16:09:50 -456.529366 12.6227 BFGS: 552 16:09:50 -457.025418 12.5162 BFGS: 553 16:09:50 -457.491523 12.8368 BFGS: 554 16:09:50 -457.950597 12.9678 BFGS: 555 16:09:50 -458.389905 13.1870 BFGS: 556 16:09:51 -458.824444 13.2699 BFGS: 557 16:09:51 -459.245130 13.4230 BFGS: 558 16:09:51 -459.661632 13.4708 BFGS: 559 16:09:51 -460.067425 13.5686 BFGS: 560 16:09:51 -460.469379 13.5953 BFGS: 561 16:09:51 -460.861896 13.6574 BFGS: 562 16:09:51 -461.251188 13.6660 BFGS: 563 16:09:51 -461.633187 13.6956 BFGS: 564 16:09:51 -462.010877 13.6819 BFGS: 565 16:09:51 -462.382110 13.6766 BFGS: 566 16:09:52 -462.749047 13.6414 BFGS: 567 16:09:52 -463.110326 13.6118 BFGS: 568 16:09:52 -463.467380 13.5529 BFGS: 569 16:09:52 -463.818624 13.5086 BFGS: 570 16:09:52 -464.166063 13.4279 BFGS: 571 16:09:52 -464.508404 13.3539 BFGS: 572 16:09:52 -464.846575 13.2573 BFGS: 573 16:09:52 -465.180415 13.1546 BFGS: 574 16:09:52 -465.510120 13.0380 BFGS: 575 16:09:52 -465.835700 12.9132 BFGS: 576 16:09:53 -466.157528 12.7736 BFGS: 577 16:09:53 -466.475503 12.6251 BFGS: 578 16:09:53 -466.790395 12.4592 BFGS: 579 16:09:53 -467.100725 12.2974 BFGS: 580 16:09:53 -467.408312 12.1083 BFGS: 581 16:09:53 -467.711652 11.9221 BFGS: 582 16:09:53 -468.012151 11.7093 BFGS: 583 16:09:53 -468.308798 11.4962 BFGS: 584 16:09:53 -468.602798 11.2680 BFGS: 585 16:09:53 -468.892295 11.0359 BFGS: 586 16:09:53 -469.179157 10.7760 BFGS: 587 16:09:54 -469.462175 10.5170 BFGS: 588 16:09:54 -469.742008 10.2397 BFGS: 589 16:09:54 -470.017843 9.9576 BFGS: 590 16:09:54 -470.290560 9.6567 BFGS: 591 16:09:54 -470.559259 9.3509 BFGS: 592 16:09:54 -470.824101 9.0307 BFGS: 593 16:09:54 -471.084667 8.6976 BFGS: 594 16:09:54 -471.340873 8.3513 BFGS: 595 16:09:54 -471.592087 7.9945 BFGS: 596 16:09:55 -471.838384 7.6247 BFGS: 597 16:09:55 -472.079608 7.2423 BFGS: 598 16:09:55 -472.315471 6.8504 BFGS: 599 16:09:55 -472.545186 6.4476 BFGS: 600 16:09:55 -472.768268 6.0330 BFGS: 601 16:09:55 -472.983836 5.6106 BFGS: 602 16:09:55 -473.191920 5.1761 BFGS: 603 16:09:55 -473.391927 4.7464 BFGS: 604 16:09:55 -473.583340 4.3144 BFGS: 605 16:09:56 -473.765576 3.9064 BFGS: 606 16:09:56 -473.938587 3.5849 BFGS: 607 16:09:56 -474.102311 3.5649 BFGS: 608 16:09:56 -474.258454 3.5465 BFGS: 609 16:09:56 -474.407764 3.4365 BFGS: 610 16:09:56 -474.556749 3.3223 BFGS: 611 16:09:56 -474.663670 3.2747 BFGS: 612 16:09:56 -474.761112 3.3439 BFGS: 613 16:09:56 -474.849053 3.4679 BFGS: 614 16:09:57 -474.937410 3.4494 BFGS: 615 16:09:57 -475.021731 3.4539 BFGS: 616 16:09:57 -475.106667 3.3618 BFGS: 617 16:09:57 -475.189097 3.2699 BFGS: 618 16:09:57 -475.270299 3.1258 BFGS: 619 16:09:57 -475.349343 2.9738 BFGS: 620 16:09:57 -475.426103 2.8078 BFGS: 621 16:09:57 -475.500870 2.6280 BFGS: 622 16:09:57 -475.573155 2.4513 BFGS: 623 16:09:58 -475.643248 2.2743 BFGS: 624 16:09:58 -475.711163 2.1894 BFGS: 625 16:09:58 -475.777122 2.2536 BFGS: 626 16:09:58 -475.841133 2.3094 BFGS: 627 16:09:58 -475.903585 2.3629 BFGS: 628 16:09:58 -475.964663 2.4202 BFGS: 629 16:09:58 -476.024396 2.4697 BFGS: 630 16:09:58 -476.083183 2.5163 BFGS: 631 16:09:58 -476.141104 2.5595 BFGS: 632 16:09:59 -476.198376 2.5988 BFGS: 633 16:09:59 -476.255247 2.6340 BFGS: 634 16:09:59 -476.311340 2.6654 BFGS: 635 16:09:59 -476.367153 2.6918 BFGS: 636 16:09:59 -476.422871 2.7120 BFGS: 637 16:09:59 -476.478712 2.7248 BFGS: 638 16:09:59 -476.534809 2.7290 BFGS: 639 16:09:59 -476.591597 2.7325 BFGS: 640 16:09:59 -476.648349 2.7191 BFGS: 641 16:09:59 -476.706051 2.6929 BFGS: 642 16:10:00 -476.764844 2.6683 BFGS: 643 16:10:00 -476.824736 2.6126 BFGS: 644 16:10:00 -476.886088 2.5356 BFGS: 645 16:10:00 -476.949294 2.4351 BFGS: 646 16:10:00 -477.014580 2.3036 BFGS: 647 16:10:00 -477.082188 2.1326 BFGS: 648 16:10:00 -477.152054 1.9159 BFGS: 649 16:10:01 -477.223324 1.9973 BFGS: 650 16:10:01 -477.293910 2.1779 BFGS: 651 16:10:01 -477.359802 2.3325 BFGS: 652 16:10:01 -477.417699 2.3282 BFGS: 653 16:10:01 -477.467832 2.0527 BFGS: 654 16:10:01 -477.506904 1.5566 BFGS: 655 16:10:01 -477.532650 0.7416 BFGS: 656 16:10:01 -477.541804 0.7233 BFGS: 657 16:10:01 -477.548612 0.6310 BFGS: 658 16:10:01 -477.551574 0.5333 BFGS: 659 16:10:01 -477.552547 0.4980 BFGS: 660 16:10:02 -477.553245 0.4906 BFGS: 661 16:10:02 -477.553756 0.5391 BFGS: 662 16:10:02 -477.554313 0.5822 BFGS: 663 16:10:02 -477.555281 0.6423 BFGS: 664 16:10:02 -477.557076 0.7313 BFGS: 665 16:10:02 -477.560347 0.8568 BFGS: 666 16:10:02 -477.565768 0.9919 BFGS: 667 16:10:02 -477.574199 1.0782 BFGS: 668 16:10:02 -477.585561 1.0355 BFGS: 669 16:10:02 -477.596751 1.1490 BFGS: 670 16:10:03 -477.603484 1.1514 BFGS: 671 16:10:03 -477.606863 1.1240 BFGS: 672 16:10:03 -477.609185 1.1205 BFGS: 673 16:10:03 -477.614097 1.1996 BFGS: 674 16:10:03 -477.623984 1.2448 BFGS: 675 16:10:03 -477.639038 1.1833 BFGS: 676 16:10:03 -477.658078 1.0342 BFGS: 677 16:10:03 -477.680996 0.8228 BFGS: 678 16:10:03 -477.701131 0.7374 BFGS: 679 16:10:03 -477.723181 0.6113 BFGS: 680 16:10:04 -477.744558 0.4764 BFGS: 681 16:10:04 -477.761970 0.4469 BFGS: 682 16:10:04 -477.767962 0.3767 BFGS: 683 16:10:04 -477.768717 0.2809 BFGS: 684 16:10:04 -477.769469 0.1393 BFGS: 685 16:10:04 -477.769645 0.1094 BFGS: 686 16:10:04 -477.769790 0.0634 BFGS: 687 16:10:04 -477.769808 0.0595 BFGS: 688 16:10:04 -477.769813 0.0623 BFGS: 689 16:10:04 -477.769816 0.0617 BFGS: 690 16:10:05 -477.769819 0.0605 BFGS: 691 16:10:05 -477.769821 0.0592 BFGS: 692 16:10:05 -477.769823 0.0608 BFGS: 693 16:10:05 -477.769824 0.0631 BFGS: 694 16:10:05 -477.769828 0.0677 BFGS: 695 16:10:05 -477.769837 0.0734 BFGS: 696 16:10:05 -477.769862 0.0827 BFGS: 697 16:10:05 -477.769922 0.0949 BFGS: 698 16:10:05 -477.770062 0.1079 BFGS: 699 16:10:06 -477.770330 0.1182 BFGS: 700 16:10:06 -477.770726 0.0982 BFGS: 701 16:10:06 -477.770905 0.0422 BFGS: 702 16:10:06 -477.771027 0.0223 BFGS: 703 16:10:06 -477.771044 0.0051 BFGS: 704 16:10:06 -477.771045 0.0010 BFGS: 705 16:10:07 -477.771045 0.0003 BFGS: 706 16:10:07 -477.771045 0.0001 BFGS: 707 16:10:07 -477.771045 0.0000 BFGS: 708 16:10:07 -477.771045 0.0000 BFGS: 709 16:10:07 -477.771045 0.0000 BFGS: 710 16:10:08 -477.771045 0.0000 BFGS: 711 16:10:08 -477.771045 0.0000 BFGS: 712 16:10:08 -477.771045 0.0000 Minimization converged after 712 steps. Maximum force component: 3.262283420358008e-09 eV/Angstrom Maximum stress component: 2.5198052932248777e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [3.33522150e-01 2.87728861e-31 8.21910306e-01] [6.66477850e-01 0.00000000e+00 1.78089694e-01] [8.33522150e-01 5.00000000e-01 8.21910306e-01] [1.66477850e-01 5.00000000e-01 1.78089694e-01] [7.59052044e-01 8.41326279e-31 5.45540874e-01] [2.40947956e-01 0.00000000e+00 4.54459126e-01] [2.59052044e-01 5.00000000e-01 5.45540874e-01] [7.40947956e-01 5.00000000e-01 4.54459126e-01] [5.62666738e-01 0.00000000e+00 6.34183609e-01] [4.37333262e-01 1.24071993e-32 3.65816391e-01] [6.26667383e-02 5.00000000e-01 6.34183609e-01] [9.37333262e-01 5.00000000e-01 3.65816391e-01] [6.60307617e-01 2.50788057e-01 6.86207578e-01] [3.39692383e-01 2.50788057e-01 3.13792422e-01] [1.60307617e-01 7.50788057e-01 6.86207578e-01] [8.39692383e-01 7.50788057e-01 3.13792422e-01] [3.39692383e-01 7.49211943e-01 3.13792422e-01] [6.60307617e-01 7.49211943e-01 6.86207578e-01] [8.39692383e-01 2.49211943e-01 3.13792422e-01] [1.60307617e-01 2.49211943e-01 6.86207578e-01]] cellpar = Cell([[9.371597906936053, -2.8489864382375095e-16, 6.2332299069310055], [3.152540413573503e-17, 2.607810367771645, -8.324351236840527e-19], [-1.4546987589327849, 5.4485847854609784e-17, 3.5918151295535306]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.02150493e-10 5.11835338e-27 -5.90744907e-10] [ 2.02150493e-10 -5.11835338e-27 5.90744907e-10] [-2.02150493e-10 5.11835338e-27 -5.90744907e-10] [ 2.02150493e-10 -5.11835338e-27 5.90744907e-10] [ 3.26228342e-09 -9.89026680e-26 2.29772287e-09] [-3.26228342e-09 9.88862104e-26 -2.29772287e-09] [ 3.26228342e-09 -9.89026680e-26 2.29772287e-09] [-3.26228342e-09 9.88944392e-26 -2.29772287e-09] [ 2.45787005e-09 -7.87123029e-26 -1.40788737e-10] [-2.45787005e-09 7.87123029e-26 1.40788737e-10] [ 2.45787005e-09 -7.87138458e-26 -1.40788737e-10] [-2.45787005e-09 7.87123029e-26 1.40788737e-10] [ 4.48570335e-10 -1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 -1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 -1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 -1.62736791e-09 1.12279610e-09] [-4.48570335e-10 1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 1.62736791e-09 -1.12279610e-09] [-4.48570335e-10 1.62736791e-09 1.12279610e-09] [ 4.48570335e-10 1.62736791e-09 -1.12279610e-09]] stress = [ 2.51980529e-10 8.68089024e-11 1.71340213e-10 -1.65386306e-27 3.02683620e-11 -3.20422723e-27] energy per atom = -21.716865679670814 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0