element(s): ['Mn', 'O'] AFLOW prototype label: A5B8_mC26_12_ahi_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4947', '0.55864389', '0.95207105', '152.0172', '0.24118357', '0.43613637', '0.15682204', '0.3074951', '0.41095815', '0.82646452', '0.43256942', '0.28472464', '0.27387493', '0.89647021'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0.74118357 0.5 ] [0.72068567 0. 0.2845493 ] [0.10346305 0. 0.79596795] [0.6061049 0. 0.77964038] [0.11174557 0.77387493 0.32702093]] spacegroup = 12 cell = [[11.7929, 0, 0], [0, 5.8628, 0], [-2.7139276565451, 0, 4.1720643673174]] ========================================= Step Time Energy fmax BFGS: 0 16:56:03 -135.956189 14.3612 BFGS: 1 16:56:03 -141.551315 7.1217 BFGS: 2 16:56:03 -145.864827 4.4178 BFGS: 3 16:56:03 -149.280179 3.4036 BFGS: 4 16:56:03 -151.437068 3.7380 BFGS: 5 16:56:03 -152.482950 3.8195 BFGS: 6 16:56:03 -153.157886 3.8214 BFGS: 7 16:56:03 -153.701216 3.7807 BFGS: 8 16:56:03 -154.183139 3.7135 BFGS: 9 16:56:04 -154.633997 3.6201 BFGS: 10 16:56:04 -155.069375 3.5128 BFGS: 11 16:56:04 -155.497328 3.3932 BFGS: 12 16:56:04 -155.921943 3.2647 BFGS: 13 16:56:04 -156.345950 3.1301 BFGS: 14 16:56:04 -156.771126 2.9883 BFGS: 15 16:56:04 -157.198827 2.8420 BFGS: 16 16:56:04 -157.630523 2.7260 BFGS: 17 16:56:04 -158.066974 2.6989 BFGS: 18 16:56:04 -158.509846 2.6786 BFGS: 19 16:56:04 -158.960074 2.6646 BFGS: 20 16:56:04 -159.414819 2.6598 BFGS: 21 16:56:04 -159.870570 2.6607 BFGS: 22 16:56:04 -160.328330 2.6701 BFGS: 23 16:56:04 -160.791822 2.6852 BFGS: 24 16:56:04 -161.266525 2.7942 BFGS: 25 16:56:04 -161.760019 2.9221 BFGS: 26 16:56:04 -162.282367 3.0526 BFGS: 27 16:56:04 -162.847123 3.2083 BFGS: 28 16:56:04 -163.478468 3.3650 BFGS: 29 16:56:04 -164.212773 3.6054 BFGS: 30 16:56:04 -165.124414 3.8361 BFGS: 31 16:56:04 -166.346555 4.4848 BFGS: 32 16:56:04 -167.457455 5.7336 BFGS: 33 16:56:04 -169.708179 6.3203 BFGS: 34 16:56:04 -171.450702 6.7739 BFGS: 35 16:56:04 -174.523720 7.7713 BFGS: 36 16:56:04 -177.499693 6.3574 BFGS: 37 16:56:04 -179.093039 6.6445 BFGS: 38 16:56:04 -180.095121 6.4726 BFGS: 39 16:56:05 -181.048979 6.4369 BFGS: 40 16:56:05 -181.972985 6.3873 BFGS: 41 16:56:05 -182.880593 6.3776 BFGS: 42 16:56:05 -183.783679 6.3658 BFGS: 43 16:56:05 -184.683166 6.3467 BFGS: 44 16:56:05 -185.579095 6.3244 BFGS: 45 16:56:05 -186.471911 6.3121 BFGS: 46 16:56:05 -187.359442 6.2873 BFGS: 47 16:56:05 -188.242658 6.2619 BFGS: 48 16:56:05 -189.121608 6.2348 BFGS: 49 16:56:05 -189.996881 6.2126 BFGS: 50 16:56:05 -190.868621 6.1979 BFGS: 51 16:56:05 -191.738754 6.1841 BFGS: 52 16:56:05 -192.606128 7.2321 BFGS: 53 16:56:05 -193.473849 8.4533 BFGS: 54 16:56:05 -194.340926 9.7387 BFGS: 55 16:56:05 -195.207511 11.1398 BFGS: 56 16:56:05 -196.073029 12.6465 BFGS: 57 16:56:06 -196.937837 14.2560 BFGS: 58 16:56:06 -197.800272 15.9703 BFGS: 59 16:56:06 -198.661945 17.7926 BFGS: 60 16:56:06 -199.520740 19.7034 BFGS: 61 16:56:06 -200.377602 21.7343 BFGS: 62 16:56:06 -201.232102 23.8483 BFGS: 63 16:56:06 -202.084398 26.0454 BFGS: 64 16:56:06 -202.934673 28.3105 BFGS: 65 16:56:06 -203.782933 30.6317 BFGS: 66 16:56:06 -204.631039 32.9988 BFGS: 67 16:56:06 -205.480069 35.4020 BFGS: 68 16:56:06 -206.332420 37.8356 BFGS: 69 16:56:06 -207.188947 40.2993 BFGS: 70 16:56:06 -208.051748 42.7934 BFGS: 71 16:56:06 -208.920184 45.3297 BFGS: 72 16:56:07 -209.795771 47.8954 BFGS: 73 16:56:07 -210.678957 50.4945 BFGS: 74 16:56:07 -211.569346 53.1305 BFGS: 75 16:56:07 -212.466593 55.7858 BFGS: 76 16:56:07 -213.372389 58.4470 BFGS: 77 16:56:07 -214.286422 61.1025 BFGS: 78 16:56:07 -215.212433 63.7188 BFGS: 79 16:56:07 -216.152719 66.2803 BFGS: 80 16:56:07 -217.114298 68.7470 BFGS: 81 16:56:07 -218.103613 71.0852 BFGS: 82 16:56:07 -219.128589 73.2521 BFGS: 83 16:56:07 -220.191489 75.2234 BFGS: 84 16:56:07 -221.290034 76.9647 BFGS: 85 16:56:08 -222.413123 78.4616 BFGS: 86 16:56:08 -223.553743 79.6954 BFGS: 87 16:56:08 -224.703555 80.6679 BFGS: 88 16:56:08 -225.859878 81.3643 BFGS: 89 16:56:08 -227.016127 81.8132 BFGS: 90 16:56:08 -228.176950 82.0067 BFGS: 91 16:56:08 -229.336120 81.9981 BFGS: 92 16:56:08 -230.505804 81.7531 BFGS: 93 16:56:08 -231.674005 81.3386 BFGS: 94 16:56:08 -232.865644 80.7009 BFGS: 95 16:56:08 -234.050381 79.9059 BFGS: 96 16:56:09 -235.276337 78.9090 BFGS: 97 16:56:09 -236.496473 77.7145 BFGS: 98 16:56:09 -237.740758 76.4221 BFGS: 99 16:56:09 -238.970278 74.8954 BFGS: 100 16:56:09 -240.203280 73.3489 BFGS: 101 16:56:09 -241.434266 71.5671 BFGS: 102 16:56:09 -242.685267 69.8028 BFGS: 103 16:56:09 -243.959588 67.7527 BFGS: 104 16:56:09 -245.280752 65.7294 BFGS: 105 16:56:09 -246.638086 63.4028 BFGS: 106 16:56:09 -248.039911 61.1129 BFGS: 107 16:56:09 -249.466434 58.5619 BFGS: 108 16:56:09 -250.925522 56.1207 BFGS: 109 16:56:09 -252.400040 53.4039 BFGS: 110 16:56:09 -253.905016 50.9643 BFGS: 111 16:56:09 -255.422921 48.1521 BFGS: 112 16:56:09 -256.986802 45.8594 BFGS: 113 16:56:10 -258.588914 43.0089 BFGS: 114 16:56:10 -260.275010 40.8456 BFGS: 115 16:56:10 -262.070150 38.1774 BFGS: 116 16:56:10 -263.800861 36.1267 BFGS: 117 16:56:10 -265.722110 34.1435 BFGS: 118 16:56:10 -267.563306 32.2033 BFGS: 119 16:56:10 -269.623335 32.4286 BFGS: 120 16:56:10 -271.658503 32.5268 BFGS: 121 16:56:10 -273.869806 32.7330 BFGS: 122 16:56:10 -276.100839 32.4189 BFGS: 123 16:56:10 -278.442851 32.0886 BFGS: 124 16:56:10 -280.803579 31.3286 BFGS: 125 16:56:10 -283.204596 30.4844 BFGS: 126 16:56:10 -285.608170 29.3354 BFGS: 127 16:56:10 -287.976592 28.1123 BFGS: 128 16:56:10 -290.300963 26.8798 BFGS: 129 16:56:10 -292.542476 25.7204 BFGS: 130 16:56:10 -294.707104 24.4979 BFGS: 131 16:56:10 -296.770029 23.1594 BFGS: 132 16:56:10 -298.736631 21.7578 BFGS: 133 16:56:10 -300.552294 20.3204 BFGS: 134 16:56:11 -302.217162 18.8866 BFGS: 135 16:56:11 -303.730834 17.7713 BFGS: 136 16:56:11 -305.090858 16.9786 BFGS: 137 16:56:11 -306.302625 16.3150 BFGS: 138 16:56:11 -307.392728 15.7538 BFGS: 139 16:56:11 -308.405079 15.2506 BFGS: 140 16:56:11 -309.375783 14.7763 BFGS: 141 16:56:11 -310.323017 14.3080 BFGS: 142 16:56:11 -311.253687 13.8423 BFGS: 143 16:56:11 -312.167791 13.3798 BFGS: 144 16:56:12 -313.063727 12.9252 BFGS: 145 16:56:12 -313.939349 12.4837 BFGS: 146 16:56:12 -314.793168 12.0590 BFGS: 147 16:56:12 -315.624095 11.7770 BFGS: 148 16:56:12 -316.430404 11.5736 BFGS: 149 16:56:12 -317.212241 11.3718 BFGS: 150 16:56:12 -317.970144 11.1639 BFGS: 151 16:56:12 -318.703368 10.9642 BFGS: 152 16:56:12 -319.412601 10.7591 BFGS: 153 16:56:12 -320.097562 10.5506 BFGS: 154 16:56:12 -320.758037 10.3362 BFGS: 155 16:56:13 -321.392597 10.1166 BFGS: 156 16:56:13 -321.999397 9.8928 BFGS: 157 16:56:13 -322.575915 9.6668 BFGS: 158 16:56:13 -323.119460 9.4401 BFGS: 159 16:56:13 -323.627284 9.2126 BFGS: 160 16:56:13 -324.099188 8.9900 BFGS: 161 16:56:13 -324.535533 8.7771 BFGS: 162 16:56:13 -324.939131 8.5816 BFGS: 163 16:56:13 -325.312142 8.4158 BFGS: 164 16:56:13 -325.660049 8.2843 BFGS: 165 16:56:13 -325.987747 8.1975 BFGS: 166 16:56:13 -326.299983 8.1700 BFGS: 167 16:56:13 -326.600250 8.1892 BFGS: 168 16:56:13 -326.892382 8.2696 BFGS: 169 16:56:13 -327.178431 8.3948 BFGS: 170 16:56:13 -327.460328 8.5652 BFGS: 171 16:56:13 -327.739132 8.7704 BFGS: 172 16:56:13 -328.015160 9.0020 BFGS: 173 16:56:14 -328.288739 9.2524 BFGS: 174 16:56:14 -328.559638 9.5103 BFGS: 175 16:56:14 -328.827396 9.7706 BFGS: 176 16:56:14 -329.091415 10.0263 BFGS: 177 16:56:14 -329.350988 10.2704 BFGS: 178 16:56:14 -329.605549 10.4980 BFGS: 179 16:56:14 -329.854459 10.7066 BFGS: 180 16:56:15 -330.097404 10.8899 BFGS: 181 16:56:15 -330.334065 11.0469 BFGS: 182 16:56:15 -330.564585 11.1734 BFGS: 183 16:56:15 -330.789313 11.2723 BFGS: 184 16:56:15 -331.008662 11.3396 BFGS: 185 16:56:15 -331.223683 11.3750 BFGS: 186 16:56:15 -331.434226 11.3841 BFGS: 187 16:56:15 -331.641615 11.3587 BFGS: 188 16:56:15 -331.846411 11.3067 BFGS: 189 16:56:15 -332.049377 11.2279 BFGS: 190 16:56:15 -332.251042 11.1249 BFGS: 191 16:56:15 -332.451831 10.9988 BFGS: 192 16:56:15 -332.652017 10.8562 BFGS: 193 16:56:15 -332.851659 10.6975 BFGS: 194 16:56:15 -333.050782 10.5251 BFGS: 195 16:56:15 -333.249414 10.3457 BFGS: 196 16:56:15 -333.447637 10.1556 BFGS: 197 16:56:15 -333.644696 9.9554 BFGS: 198 16:56:15 -333.840546 9.7473 BFGS: 199 16:56:16 -334.035147 9.5326 BFGS: 200 16:56:16 -334.228323 9.3121 BFGS: 201 16:56:16 -334.419809 9.0879 BFGS: 202 16:56:16 -334.609478 8.8607 BFGS: 203 16:56:16 -334.797053 8.6320 BFGS: 204 16:56:16 -334.982394 8.4012 BFGS: 205 16:56:16 -335.165331 8.1698 BFGS: 206 16:56:16 -335.345818 7.9383 BFGS: 207 16:56:16 -335.523108 7.7080 BFGS: 208 16:56:16 -335.697604 7.4800 BFGS: 209 16:56:16 -335.869189 7.2544 BFGS: 210 16:56:16 -336.037491 7.0300 BFGS: 211 16:56:16 -336.202311 6.8076 BFGS: 212 16:56:16 -336.363446 6.5975 BFGS: 213 16:56:16 -336.520822 6.3904 BFGS: 214 16:56:16 -336.674291 6.1910 BFGS: 215 16:56:16 -336.823705 6.0000 BFGS: 216 16:56:16 -336.968974 5.8190 BFGS: 217 16:56:16 -337.109985 5.6492 BFGS: 218 16:56:16 -337.247071 5.4914 BFGS: 219 16:56:17 -337.379617 5.3473 BFGS: 220 16:56:17 -337.507749 5.2196 BFGS: 221 16:56:17 -337.631463 5.1085 BFGS: 222 16:56:17 -337.750901 5.0145 BFGS: 223 16:56:17 -337.866286 4.9380 BFGS: 224 16:56:17 -337.977127 4.8787 BFGS: 225 16:56:17 -338.082244 4.8383 BFGS: 226 16:56:17 -338.182423 4.8119 BFGS: 227 16:56:17 -338.278151 4.7991 BFGS: 228 16:56:17 -338.370228 4.7971 BFGS: 229 16:56:17 -338.459063 4.8040 BFGS: 230 16:56:17 -338.545225 4.8162 BFGS: 231 16:56:17 -338.629076 4.8312 BFGS: 232 16:56:17 -338.711008 4.8471 BFGS: 233 16:56:17 -338.791339 4.8619 BFGS: 234 16:56:17 -338.870321 4.8737 BFGS: 235 16:56:18 -338.948047 4.8805 BFGS: 236 16:56:18 -339.024595 4.8825 BFGS: 237 16:56:18 -339.100375 4.8671 BFGS: 238 16:56:18 -339.174836 4.8563 BFGS: 239 16:56:18 -339.248185 4.8369 BFGS: 240 16:56:18 -339.320208 4.8078 BFGS: 241 16:56:18 -339.390935 4.7678 BFGS: 242 16:56:18 -339.460090 4.7165 BFGS: 243 16:56:18 -339.527560 4.6533 BFGS: 244 16:56:18 -339.593035 4.5774 BFGS: 245 16:56:18 -339.656239 4.4886 BFGS: 246 16:56:18 -339.716887 4.3864 BFGS: 247 16:56:18 -339.774615 4.2705 BFGS: 248 16:56:18 -339.829207 4.1396 BFGS: 249 16:56:18 -339.880154 3.9951 BFGS: 250 16:56:18 -339.927373 3.8350 BFGS: 251 16:56:18 -339.970704 3.7087 BFGS: 252 16:56:18 -340.010060 3.5827 BFGS: 253 16:56:19 -340.045544 3.4429 BFGS: 254 16:56:19 -340.077757 3.2879 BFGS: 255 16:56:19 -340.108031 3.1173 BFGS: 256 16:56:19 -340.139076 2.9312 BFGS: 257 16:56:19 -340.175282 2.7370 BFGS: 258 16:56:19 -340.221590 2.5513 BFGS: 259 16:56:19 -340.281479 2.3913 BFGS: 260 16:56:19 -340.353385 2.2766 BFGS: 261 16:56:19 -340.433599 2.2013 BFGS: 262 16:56:19 -340.519128 2.1577 BFGS: 263 16:56:19 -340.607819 2.1363 BFGS: 264 16:56:19 -340.697959 2.1332 BFGS: 265 16:56:19 -340.787738 2.1411 BFGS: 266 16:56:19 -340.873884 2.1548 BFGS: 267 16:56:19 -340.950181 2.1740 BFGS: 268 16:56:19 -341.018938 2.1932 BFGS: 269 16:56:19 -341.082158 2.2121 BFGS: 270 16:56:19 -341.141372 2.2288 BFGS: 271 16:56:20 -341.197682 2.2432 BFGS: 272 16:56:20 -341.251853 2.2549 BFGS: 273 16:56:20 -341.304415 2.2618 BFGS: 274 16:56:20 -341.355834 2.2690 BFGS: 275 16:56:20 -341.406160 2.2730 BFGS: 276 16:56:20 -341.455551 2.2747 BFGS: 277 16:56:20 -341.504100 2.2743 BFGS: 278 16:56:20 -341.551863 2.2721 BFGS: 279 16:56:20 -341.598868 2.2684 BFGS: 280 16:56:20 -341.645134 2.2638 BFGS: 281 16:56:20 -341.690672 2.2584 BFGS: 282 16:56:20 -341.735496 2.2527 BFGS: 283 16:56:20 -341.779633 2.2470 BFGS: 284 16:56:20 -341.823122 2.2417 BFGS: 285 16:56:21 -341.866026 2.2371 BFGS: 286 16:56:21 -341.908127 2.2332 BFGS: 287 16:56:21 -341.949765 2.2306 BFGS: 288 16:56:21 -341.990903 2.2293 BFGS: 289 16:56:21 -342.031674 2.2297 BFGS: 290 16:56:21 -342.072175 2.2320 BFGS: 291 16:56:21 -342.112465 2.2365 BFGS: 292 16:56:21 -342.152637 2.2423 BFGS: 293 16:56:21 -342.192566 2.2504 BFGS: 294 16:56:21 -342.232483 2.2606 BFGS: 295 16:56:21 -342.272457 2.2732 BFGS: 296 16:56:21 -342.312553 2.2878 BFGS: 297 16:56:21 -342.352838 2.3045 BFGS: 298 16:56:21 -342.393483 2.3234 BFGS: 299 16:56:21 -342.434285 2.3438 BFGS: 300 16:56:21 -342.475509 2.3637 BFGS: 301 16:56:21 -342.517431 2.3897 BFGS: 302 16:56:21 -342.559700 2.4176 BFGS: 303 16:56:22 -342.602529 2.4487 BFGS: 304 16:56:22 -342.645733 2.4792 BFGS: 305 16:56:22 -342.690427 2.5097 BFGS: 306 16:56:22 -342.735660 2.5412 BFGS: 307 16:56:22 -342.781860 2.5778 BFGS: 308 16:56:22 -342.830943 2.6481 BFGS: 309 16:56:22 -342.880108 2.7182 BFGS: 310 16:56:22 -342.929280 2.7881 BFGS: 311 16:56:22 -342.978874 2.8580 BFGS: 312 16:56:22 -343.028371 2.9276 BFGS: 313 16:56:22 -343.077877 3.0213 BFGS: 314 16:56:22 -343.127426 3.1162 BFGS: 315 16:56:22 -343.176992 3.2121 BFGS: 316 16:56:22 -343.226616 3.3082 BFGS: 317 16:56:22 -343.276267 3.4049 BFGS: 318 16:56:22 -343.325898 3.5012 BFGS: 319 16:56:22 -343.375328 3.5967 BFGS: 320 16:56:22 -343.424769 3.6917 BFGS: 321 16:56:22 -343.474162 3.7860 BFGS: 322 16:56:22 -343.523450 3.8800 BFGS: 323 16:56:22 -343.572543 3.9725 BFGS: 324 16:56:23 -343.621432 4.0638 BFGS: 325 16:56:23 -343.670129 4.1535 BFGS: 326 16:56:23 -343.718465 4.2419 BFGS: 327 16:56:23 -343.766440 4.3286 BFGS: 328 16:56:23 -343.814065 4.4137 BFGS: 329 16:56:23 -343.861391 4.4974 BFGS: 330 16:56:23 -343.908148 4.5781 BFGS: 331 16:56:23 -343.954122 4.6592 BFGS: 332 16:56:23 -343.999602 4.7367 BFGS: 333 16:56:23 -344.044424 4.8116 BFGS: 334 16:56:23 -344.088581 4.8840 BFGS: 335 16:56:24 -344.131727 4.9552 BFGS: 336 16:56:24 -344.174147 5.0229 BFGS: 337 16:56:24 -344.215727 5.0877 BFGS: 338 16:56:24 -344.256078 5.1510 BFGS: 339 16:56:24 -344.295654 5.2105 BFGS: 340 16:56:24 -344.333882 5.2683 BFGS: 341 16:56:24 -344.370935 5.3229 BFGS: 342 16:56:24 -344.406921 5.3731 BFGS: 343 16:56:24 -344.441419 5.4209 BFGS: 344 16:56:24 -344.474866 5.4623 BFGS: 345 16:56:24 -344.506788 5.5088 BFGS: 346 16:56:24 -344.537575 5.5488 BFGS: 347 16:56:25 -344.566779 5.5840 BFGS: 348 16:56:25 -344.594484 5.6159 BFGS: 349 16:56:25 -344.620593 5.6505 BFGS: 350 16:56:25 -344.644730 5.6810 BFGS: 351 16:56:25 -344.667833 5.6988 BFGS: 352 16:56:25 -344.688921 5.7161 BFGS: 353 16:56:25 -344.708348 5.7288 BFGS: 354 16:56:25 -344.725935 5.7395 BFGS: 355 16:56:25 -344.741762 5.7450 BFGS: 356 16:56:25 -344.755949 5.7468 BFGS: 357 16:56:25 -344.768401 5.7405 BFGS: 358 16:56:25 -344.779840 5.7782 BFGS: 359 16:56:26 -344.789160 5.8441 BFGS: 360 16:56:26 -344.797520 5.9056 BFGS: 361 16:56:26 -344.804489 5.9720 BFGS: 362 16:56:26 -344.810228 6.0358 BFGS: 363 16:56:26 -344.815049 6.1071 BFGS: 364 16:56:26 -344.819052 6.1801 BFGS: 365 16:56:26 -344.822758 6.2608 BFGS: 366 16:56:26 -344.826936 6.3492 BFGS: 367 16:56:26 -344.832882 6.4403 BFGS: 368 16:56:26 -344.841069 6.5158 BFGS: 369 16:56:26 -344.850608 6.4979 BFGS: 370 16:56:26 -344.861815 6.3954 BFGS: 371 16:56:26 -344.872931 6.2601 BFGS: 372 16:56:26 -344.886555 6.1070 BFGS: 373 16:56:26 -344.905273 5.9470 BFGS: 374 16:56:26 -344.929297 5.8034 BFGS: 375 16:56:27 -344.951359 5.7161 BFGS: 376 16:56:27 -344.971313 5.6700 BFGS: 377 16:56:27 -344.990389 5.6468 BFGS: 378 16:56:27 -345.008811 5.6397 BFGS: 379 16:56:27 -345.026550 5.6446 BFGS: 380 16:56:27 -345.043714 5.6576 BFGS: 381 16:56:27 -345.060026 5.6787 BFGS: 382 16:56:27 -345.075527 5.7056 BFGS: 383 16:56:27 -345.090140 5.7377 BFGS: 384 16:56:27 -345.103860 5.7728 BFGS: 385 16:56:27 -345.116711 5.8123 BFGS: 386 16:56:27 -345.128895 5.8534 BFGS: 387 16:56:27 -345.140395 5.8966 BFGS: 388 16:56:28 -345.151403 5.9405 BFGS: 389 16:56:28 -345.162014 5.9851 BFGS: 390 16:56:28 -345.172430 6.0294 BFGS: 391 16:56:28 -345.182723 6.0727 BFGS: 392 16:56:28 -345.193116 6.1173 BFGS: 393 16:56:28 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10.3360 BFGS: 709 16:56:44 -364.098769 10.2759 BFGS: 710 16:56:44 -364.195453 10.2436 BFGS: 711 16:56:45 -364.292706 10.1823 BFGS: 712 16:56:45 -364.386551 10.1350 BFGS: 713 16:56:45 -364.479092 10.0849 BFGS: 714 16:56:45 -364.573216 10.0518 BFGS: 715 16:56:45 -364.662412 9.9647 BFGS: 716 16:56:45 -364.750925 9.9151 BFGS: 717 16:56:45 -364.836999 9.8225 BFGS: 718 16:56:45 -364.920319 9.7583 BFGS: 719 16:56:45 -365.002970 9.6642 BFGS: 720 16:56:45 -365.081620 9.5871 BFGS: 721 16:56:45 -365.159846 9.4890 BFGS: 722 16:56:45 -365.233371 9.4044 BFGS: 723 16:56:45 -365.306150 9.3001 BFGS: 724 16:56:45 -365.374552 9.2065 BFGS: 725 16:56:45 -365.441838 9.0967 BFGS: 726 16:56:45 -365.504768 8.9943 BFGS: 727 16:56:45 -365.566337 8.8785 BFGS: 728 16:56:45 -365.623357 8.7707 BFGS: 729 16:56:45 -365.678598 8.6509 BFGS: 730 16:56:45 -365.729303 8.5374 BFGS: 731 16:56:45 -365.778514 8.4209 BFGS: 732 16:56:46 -365.822173 8.3024 BFGS: 733 16:56:46 -365.864504 8.1809 BFGS: 734 16:56:46 -365.901980 8.0649 BFGS: 735 16:56:46 -365.937848 7.9439 BFGS: 736 16:56:46 -365.968208 7.8311 BFGS: 737 16:56:46 -365.997073 7.7066 BFGS: 738 16:56:46 -366.020675 7.6070 BFGS: 739 16:56:46 -366.042868 7.4854 BFGS: 740 16:56:46 -366.060621 7.4029 BFGS: 741 16:56:46 -366.076357 7.3005 BFGS: 742 16:56:46 -366.089442 7.2290 BFGS: 743 16:56:46 -366.100316 7.1696 BFGS: 744 16:56:46 -366.109961 7.1073 BFGS: 745 16:56:46 -366.117586 7.1220 BFGS: 746 16:56:46 -366.125127 7.0940 BFGS: 747 16:56:46 -366.132135 7.2596 BFGS: 748 16:56:46 -366.139089 7.3587 BFGS: 749 16:56:46 -366.148697 7.7146 BFGS: 750 16:56:46 -366.157687 7.8616 BFGS: 751 16:56:46 -366.168282 8.1569 BFGS: 752 16:56:47 -366.180035 8.1213 BFGS: 753 16:56:47 -366.191852 8.1765 BFGS: 754 16:56:47 -366.198243 8.0399 BFGS: 755 16:56:47 -366.203727 7.9167 BFGS: 756 16:56:47 -366.207717 7.7740 BFGS: 757 16:56:47 -366.210405 7.7011 BFGS: 758 16:56:47 -366.213485 7.6751 BFGS: 759 16:56:47 -366.215611 7.7140 BFGS: 760 16:56:47 -366.216727 7.7721 BFGS: 761 16:56:47 -366.217341 7.8170 BFGS: 762 16:56:47 -366.217724 7.8506 BFGS: 763 16:56:47 -366.217961 7.8609 BFGS: 764 16:56:47 -366.218330 7.8565 BFGS: 765 16:56:47 -366.218644 7.8323 BFGS: 766 16:56:47 -366.219107 7.7793 BFGS: 767 16:56:48 -366.219634 7.7143 BFGS: 768 16:56:48 -366.220077 7.6611 BFGS: 769 16:56:48 -366.220306 7.6495 BFGS: 770 16:56:48 -366.220378 7.6599 BFGS: 771 16:56:48 -366.220413 7.6733 BFGS: 772 16:56:48 -366.220427 7.6820 BFGS: 773 16:56:48 -366.220432 7.6894 BFGS: 774 16:56:48 -366.220433 7.6913 BFGS: 775 16:56:48 -366.220438 7.6964 BFGS: 776 16:56:48 -366.220442 7.6994 BFGS: 777 16:56:48 -366.220461 7.7063 BFGS: 778 16:56:48 -366.220501 7.7149 BFGS: 779 16:56:48 -366.220611 7.7279 BFGS: 780 16:56:48 -366.220889 7.7462 BFGS: 781 16:56:48 -366.221612 7.7722 BFGS: 782 16:56:48 -366.223478 7.8087 BFGS: 783 16:56:48 -366.228323 7.8586 BFGS: 784 16:56:48 -366.240875 7.9243 BFGS: 785 16:56:48 -366.273353 7.9998 BFGS: 786 16:56:48 -366.344466 8.0549 BFGS: 787 16:56:48 -366.464729 8.0501 BFGS: 788 16:56:48 -366.655626 7.9767 BFGS: 789 16:56:49 -366.939929 7.8204 BFGS: 790 16:56:49 -367.411385 7.5339 BFGS: 791 16:56:49 -368.013123 7.6922 BFGS: 792 16:56:49 -368.650763 7.9195 BFGS: 793 16:56:49 -369.298540 7.9932 BFGS: 794 16:56:49 -369.785219 7.9709 BFGS: 795 16:56:49 -370.217440 7.9080 BFGS: 796 16:56:49 -370.633697 7.8240 BFGS: 797 16:56:49 -371.059314 7.7217 BFGS: 798 16:56:49 -371.495971 7.6065 BFGS: 799 16:56:49 -371.961862 7.4772 BFGS: 800 16:56:49 -372.442127 7.3347 BFGS: 801 16:56:49 -372.900643 7.1980 BFGS: 802 16:56:49 -373.334417 7.0549 BFGS: 803 16:56:49 -373.746578 6.8979 BFGS: 804 16:56:49 -374.135656 6.7239 BFGS: 805 16:56:49 -374.498794 6.5305 BFGS: 806 16:56:49 -374.842111 6.3160 BFGS: 807 16:56:49 -375.157705 6.0717 BFGS: 808 16:56:49 -375.452874 5.7908 BFGS: 809 16:56:50 -375.717300 5.4892 BFGS: 810 16:56:50 -375.964059 5.1495 BFGS: 811 16:56:50 -376.180838 4.7963 BFGS: 812 16:56:50 -376.391142 4.3698 BFGS: 813 16:56:50 -376.564014 3.9710 BFGS: 814 16:56:50 -376.734893 3.4516 BFGS: 815 16:56:50 -376.854660 3.0218 BFGS: 816 16:56:50 -376.980107 2.3682 BFGS: 817 16:56:50 -377.047648 1.9692 BFGS: 818 16:56:50 -377.121969 1.0940 BFGS: 819 16:56:50 -377.144863 0.8615 BFGS: 820 16:56:50 -377.156669 0.4917 BFGS: 821 16:56:50 -377.160712 0.5558 BFGS: 822 16:56:50 -377.172330 0.5559 BFGS: 823 16:56:50 -377.176698 0.1191 BFGS: 824 16:56:50 -377.177924 0.0922 BFGS: 825 16:56:50 -377.178475 0.0461 BFGS: 826 16:56:50 -377.178521 0.0261 BFGS: 827 16:56:50 -377.178542 0.0190 BFGS: 828 16:56:50 -377.178549 0.0093 BFGS: 829 16:56:51 -377.178552 0.0032 BFGS: 830 16:56:51 -377.178552 0.0012 BFGS: 831 16:56:51 -377.178552 0.0001 BFGS: 832 16:56:51 -377.178552 0.0001 BFGS: 833 16:56:51 -377.178552 0.0000 BFGS: 834 16:56:51 -377.178552 0.0000 BFGS: 835 16:56:51 -377.178552 0.0000 BFGS: 836 16:56:51 -377.178552 0.0000 BFGS: 837 16:56:51 -377.178552 0.0000 BFGS: 838 16:56:51 -377.178552 0.0000 BFGS: 839 16:56:51 -377.178552 0.0000 Minimization converged after 839 steps. Maximum force component: 4.542235904406427e-09 eV/Angstrom Maximum stress component: 2.3167762912465962e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', '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 8.56111044e-16] [1.00000000e+00 7.52214384e-01 5.00000000e-01] [5.00000000e-01 2.52214384e-01 5.00000000e-01] [1.00000000e+00 2.47785616e-01 5.00000000e-01] [5.00000000e-01 7.47785616e-01 5.00000000e-01] [6.90714911e-01 0.00000000e+00 2.41888856e-02] [3.09285089e-01 0.00000000e+00 9.75811114e-01] [1.90714911e-01 5.00000000e-01 2.41888856e-02] [8.09285089e-01 5.00000000e-01 9.75811114e-01] [2.10208679e-01 2.13261323e-32 4.73194021e-01] [7.89791321e-01 1.06630661e-32 5.26805979e-01] [7.10208679e-01 5.00000000e-01 4.73194021e-01] [2.89791321e-01 5.00000000e-01 5.26805979e-01] [5.98885615e-01 2.53247821e-32 3.04588268e-01] [4.01114385e-01 2.66576653e-32 6.95411732e-01] [9.88856153e-02 5.00000000e-01 3.04588268e-01] [9.01114385e-01 5.00000000e-01 6.95411732e-01] [2.00740602e-01 7.41079399e-01 3.52179237e-01] [7.99259398e-01 7.41079399e-01 6.47820763e-01] [7.00740602e-01 2.41079399e-01 3.52179237e-01] [2.99259398e-01 2.41079399e-01 6.47820763e-01] [7.99259398e-01 2.58920601e-01 6.47820763e-01] [2.00740602e-01 2.58920601e-01 3.52179237e-01] [2.99259398e-01 7.58920601e-01 6.47820763e-01] [7.00740602e-01 7.58920601e-01 3.52179237e-01]] cellpar = Cell([[5.044725154490797, -1.0211254159740598e-16, -5.904268173806299], [1.916884633958078e-16, 4.623792629795456, 1.434731741226313e-17], [1.4662065517121385, -4.1484833733312304e-17, 4.9622045559599774]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.04510115e-26 1.21694864e-09 3.77610975e-27] [ 5.04510115e-26 1.21694864e-09 3.77610975e-27] [-5.04510115e-26 -1.21694864e-09 -3.77610975e-27] [-5.04510115e-26 -1.21694864e-09 -3.77610975e-27] [ 2.98582037e-09 -7.30533621e-26 3.64146236e-09] [-2.98582037e-09 7.30533621e-26 -3.64146236e-09] [ 2.98582037e-09 -7.30533621e-26 3.64146236e-09] [-2.98582037e-09 7.30533621e-26 -3.64146236e-09] [-3.67781595e-09 8.52850253e-26 -1.82738011e-09] [ 3.67781595e-09 -8.52850253e-26 1.82738011e-09] [-3.67781595e-09 8.52813777e-26 -1.82738011e-09] [ 3.67781595e-09 -8.52850253e-26 1.82738011e-09] [ 9.52420368e-10 -1.32186962e-26 -4.54223590e-09] [-9.52420368e-10 1.32186962e-26 4.54223590e-09] [ 9.52420368e-10 -1.32186962e-26 -4.54223590e-09] [-9.52420368e-10 1.32186962e-26 4.54223590e-09] [-2.10642833e-10 1.98659113e-09 -2.70555302e-09] [ 2.10642833e-10 1.98659113e-09 2.70555302e-09] [-2.10642833e-10 1.98659113e-09 -2.70555302e-09] [ 2.10642833e-10 1.98659113e-09 2.70555302e-09] [ 2.10642833e-10 -1.98659113e-09 2.70555302e-09] [-2.10642833e-10 -1.98659113e-09 -2.70555302e-09] [ 2.10642833e-10 -1.98659113e-09 2.70555302e-09] [-2.10642833e-10 -1.98659113e-09 -2.70555302e-09]] stress = [ 3.14006195e-11 -7.22280672e-11 2.31677629e-10 1.07346420e-26 -2.31874793e-11 -4.35177660e-27] energy per atom = -14.506867400578313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0