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 12:48:16 -135.956189 14.361180 BFGS: 1 12:48:16 -141.551315 7.121655 BFGS: 2 12:48:17 -145.864827 4.417758 BFGS: 3 12:48:18 -149.280179 3.403628 BFGS: 4 12:48:18 -151.437068 3.737971 BFGS: 5 12:48:19 -152.482950 3.819506 BFGS: 6 12:48:20 -153.157886 3.821400 BFGS: 7 12:48:21 -153.701216 3.780716 BFGS: 8 12:48:21 -154.183139 3.713536 BFGS: 9 12:48:22 -154.633997 3.620112 BFGS: 10 12:48:22 -155.069375 3.512838 BFGS: 11 12:48:23 -155.497328 3.393186 BFGS: 12 12:48:24 -155.921943 3.264720 BFGS: 13 12:48:24 -156.345950 3.130078 BFGS: 14 12:48:25 -156.771126 2.988327 BFGS: 15 12:48:26 -157.198827 2.842003 BFGS: 16 12:48:26 -157.630523 2.725951 BFGS: 17 12:48:27 -158.066974 2.698855 BFGS: 18 12:48:28 -158.509846 2.678569 BFGS: 19 12:48:28 -158.960074 2.664597 BFGS: 20 12:48:29 -159.414819 2.659775 BFGS: 21 12:48:30 -159.870570 2.660722 BFGS: 22 12:48:31 -160.328330 2.670123 BFGS: 23 12:48:31 -160.791822 2.685191 BFGS: 24 12:48:32 -161.266525 2.794196 BFGS: 25 12:48:32 -161.760019 2.922057 BFGS: 26 12:48:33 -162.282367 3.052634 BFGS: 27 12:48:34 -162.847123 3.208294 BFGS: 28 12:48:34 -163.478468 3.365038 BFGS: 29 12:48:35 -164.212773 3.605419 BFGS: 30 12:48:36 -165.124414 3.836147 BFGS: 31 12:48:37 -166.346555 4.484811 BFGS: 32 12:48:37 -167.457455 5.733563 BFGS: 33 12:48:38 -169.708179 6.320268 BFGS: 34 12:48:39 -171.450702 6.773857 BFGS: 35 12:48:39 -174.523720 7.771298 BFGS: 36 12:48:40 -177.499693 6.357435 BFGS: 37 12:48:41 -179.093039 6.644541 BFGS: 38 12:48:42 -180.095121 6.472631 BFGS: 39 12:48:42 -181.048979 6.436875 BFGS: 40 12:48:43 -181.972985 6.387265 BFGS: 41 12:48:44 -182.880593 6.377604 BFGS: 42 12:48:45 -183.783679 6.365830 BFGS: 43 12:48:45 -184.683166 6.346661 BFGS: 44 12:48:46 -185.579095 6.324360 BFGS: 45 12:48:47 -186.471911 6.312054 BFGS: 46 12:48:48 -187.359442 6.287272 BFGS: 47 12:48:48 -188.242658 6.261880 BFGS: 48 12:48:49 -189.121608 6.234809 BFGS: 49 12:48:50 -189.996881 6.212565 BFGS: 50 12:48:51 -190.868621 6.197859 BFGS: 51 12:48:52 -191.738754 6.184130 BFGS: 52 12:48:53 -192.606128 7.232083 BFGS: 53 12:48:53 -193.473849 8.453260 BFGS: 54 12:48:54 -194.340926 9.738653 BFGS: 55 12:48:55 -195.207511 11.139767 BFGS: 56 12:48:56 -196.073029 12.646522 BFGS: 57 12:48:57 -196.937837 14.255992 BFGS: 58 12:48:57 -197.800272 15.970268 BFGS: 59 12:48:58 -198.661945 17.792580 BFGS: 60 12:48:59 -199.520740 19.703396 BFGS: 61 12:49:00 -200.377602 21.734280 BFGS: 62 12:49:01 -201.232102 23.848301 BFGS: 63 12:49:02 -202.084398 26.045441 BFGS: 64 12:49:02 -202.934673 28.310492 BFGS: 65 12:49:03 -203.782933 30.631742 BFGS: 66 12:49:04 -204.631039 32.998788 BFGS: 67 12:49:05 -205.480069 35.402032 BFGS: 68 12:49:05 -206.332420 37.835633 BFGS: 69 12:49:06 -207.188947 40.299301 BFGS: 70 12:49:07 -208.051748 42.793387 BFGS: 71 12:49:07 -208.920184 45.329732 BFGS: 72 12:49:08 -209.795771 47.895395 BFGS: 73 12:49:09 -210.678957 50.494549 BFGS: 74 12:49:09 -211.569346 53.130549 BFGS: 75 12:49:10 -212.466593 55.785756 BFGS: 76 12:49:11 -213.372389 58.446957 BFGS: 77 12:49:12 -214.286422 61.102538 BFGS: 78 12:49:12 -215.212433 63.718812 BFGS: 79 12:49:13 -216.152719 66.280303 BFGS: 80 12:49:14 -217.114298 68.747041 BFGS: 81 12:49:15 -218.103613 71.085170 BFGS: 82 12:49:15 -219.128589 73.252109 BFGS: 83 12:49:16 -220.191489 75.223419 BFGS: 84 12:49:17 -221.290034 76.964721 BFGS: 85 12:49:18 -222.413123 78.461569 BFGS: 86 12:49:19 -223.553743 79.695414 BFGS: 87 12:49:19 -224.703555 80.667910 BFGS: 88 12:49:20 -225.859878 81.364278 BFGS: 89 12:49:21 -227.016127 81.813160 BFGS: 90 12:49:22 -228.176950 82.006698 BFGS: 91 12:49:23 -229.336120 81.998127 BFGS: 92 12:49:24 -230.505804 81.753086 BFGS: 93 12:49:25 -231.674005 81.338638 BFGS: 94 12:49:26 -232.865644 80.700901 BFGS: 95 12:49:27 -234.050381 79.905904 BFGS: 96 12:49:28 -235.276337 78.908992 BFGS: 97 12:49:29 -236.496473 77.714538 BFGS: 98 12:49:30 -237.740758 76.422055 BFGS: 99 12:49:31 -238.970278 74.895360 BFGS: 100 12:49:32 -240.203280 73.348930 BFGS: 101 12:49:33 -241.434266 71.567100 BFGS: 102 12:49:34 -242.685267 69.802792 BFGS: 103 12:49:34 -243.959588 67.752690 BFGS: 104 12:49:35 -245.280752 65.729351 BFGS: 105 12:49:36 -246.638086 63.402849 BFGS: 106 12:49:37 -248.039911 61.112935 BFGS: 107 12:49:38 -249.466434 58.561911 BFGS: 108 12:49:39 -250.925522 56.120706 BFGS: 109 12:49:40 -252.400040 53.403883 BFGS: 110 12:49:41 -253.905016 50.964299 BFGS: 111 12:49:42 -255.422921 48.152117 BFGS: 112 12:49:43 -256.986802 45.859447 BFGS: 113 12:49:44 -258.588914 43.008906 BFGS: 114 12:49:45 -260.275010 40.845562 BFGS: 115 12:49:46 -262.070150 38.177369 BFGS: 116 12:49:47 -263.800861 36.126737 BFGS: 117 12:49:48 -265.722110 34.143505 BFGS: 118 12:49:49 -267.563306 32.203310 BFGS: 119 12:49:50 -269.623335 32.428614 BFGS: 120 12:49:51 -271.658503 32.526842 BFGS: 121 12:49:51 -273.869806 32.732962 BFGS: 122 12:49:52 -276.100839 32.418866 BFGS: 123 12:49:53 -278.442851 32.088614 BFGS: 124 12:49:54 -280.803579 31.328599 BFGS: 125 12:49:55 -283.204596 30.484355 BFGS: 126 12:49:56 -285.608170 29.335440 BFGS: 127 12:49:57 -287.976592 28.112263 BFGS: 128 12:49:57 -290.300963 26.879803 BFGS: 129 12:49:58 -292.542476 25.720401 BFGS: 130 12:49:59 -294.707104 24.497861 BFGS: 131 12:50:00 -296.770029 23.159408 BFGS: 132 12:50:01 -298.736631 21.757766 BFGS: 133 12:50:02 -300.552294 20.320393 BFGS: 134 12:50:03 -302.217162 18.886601 BFGS: 135 12:50:04 -303.730834 17.771322 BFGS: 136 12:50:05 -305.090858 16.978604 BFGS: 137 12:50:06 -306.302625 16.314974 BFGS: 138 12:50:07 -307.392728 15.753784 BFGS: 139 12:50:08 -308.405079 15.250583 BFGS: 140 12:50:09 -309.375783 14.776280 BFGS: 141 12:50:10 -310.323017 14.308006 BFGS: 142 12:50:11 -311.253687 13.842321 BFGS: 143 12:50:12 -312.167791 13.379783 BFGS: 144 12:50:13 -313.063727 12.925190 BFGS: 145 12:50:14 -313.939349 12.483708 BFGS: 146 12:50:15 -314.793168 12.058958 BFGS: 147 12:50:16 -315.624095 11.777009 BFGS: 148 12:50:17 -316.430404 11.573611 BFGS: 149 12:50:18 -317.212241 11.371799 BFGS: 150 12:50:19 -317.970144 11.163946 BFGS: 151 12:50:20 -318.703368 10.964204 BFGS: 152 12:50:22 -319.412601 10.759054 BFGS: 153 12:50:23 -320.097562 10.550556 BFGS: 154 12:50:24 -320.758037 10.336185 BFGS: 155 12:50:25 -321.392597 10.116624 BFGS: 156 12:50:26 -321.999397 9.892789 BFGS: 157 12:50:27 -322.575915 9.666765 BFGS: 158 12:50:29 -323.119460 9.440083 BFGS: 159 12:50:30 -323.627284 9.212566 BFGS: 160 12:50:31 -324.099188 8.989966 BFGS: 161 12:50:32 -324.535533 8.777102 BFGS: 162 12:50:33 -324.939131 8.581618 BFGS: 163 12:50:34 -325.312142 8.415850 BFGS: 164 12:50:35 -325.660049 8.284348 BFGS: 165 12:50:36 -325.987747 8.197514 BFGS: 166 12:50:37 -326.299983 8.170004 BFGS: 167 12:50:38 -326.600250 8.189164 BFGS: 168 12:50:39 -326.892382 8.269589 BFGS: 169 12:50:40 -327.178431 8.394840 BFGS: 170 12:50:41 -327.460328 8.565165 BFGS: 171 12:50:42 -327.739132 8.770413 BFGS: 172 12:50:43 -328.015160 9.001978 BFGS: 173 12:50:44 -328.288739 9.252381 BFGS: 174 12:50:46 -328.559638 9.510300 BFGS: 175 12:50:47 -328.827396 9.770602 BFGS: 176 12:50:48 -329.091415 10.026288 BFGS: 177 12:50:49 -329.350988 10.270368 BFGS: 178 12:50:50 -329.605549 10.498026 BFGS: 179 12:50:51 -329.854459 10.706583 BFGS: 180 12:50:52 -330.097404 10.889946 BFGS: 181 12:50:53 -330.334065 11.046882 BFGS: 182 12:50:54 -330.564585 11.173383 BFGS: 183 12:50:55 -330.789313 11.272311 BFGS: 184 12:50:56 -331.008662 11.339635 BFGS: 185 12:50:57 -331.223683 11.375005 BFGS: 186 12:50:58 -331.434226 11.384121 BFGS: 187 12:50:59 -331.641615 11.358735 BFGS: 188 12:51:01 -331.846411 11.306695 BFGS: 189 12:51:02 -332.049377 11.227857 BFGS: 190 12:51:03 -332.251042 11.124907 BFGS: 191 12:51:04 -332.451831 10.998828 BFGS: 192 12:51:05 -332.652017 10.856216 BFGS: 193 12:51:06 -332.851659 10.697512 BFGS: 194 12:51:07 -333.050782 10.525083 BFGS: 195 12:51:08 -333.249414 10.345711 BFGS: 196 12:51:09 -333.447637 10.155639 BFGS: 197 12:51:10 -333.644696 9.955418 BFGS: 198 12:51:11 -333.840546 9.747306 BFGS: 199 12:51:12 -334.035147 9.532623 BFGS: 200 12:51:13 -334.228323 9.312126 BFGS: 201 12:51:14 -334.419809 9.087860 BFGS: 202 12:51:15 -334.609478 8.860671 BFGS: 203 12:51:16 -334.797053 8.631955 BFGS: 204 12:51:16 -334.982394 8.401203 BFGS: 205 12:51:17 -335.165331 8.169772 BFGS: 206 12:51:18 -335.345818 7.938324 BFGS: 207 12:51:19 -335.523108 7.707972 BFGS: 208 12:51:20 -335.697604 7.479989 BFGS: 209 12:51:21 -335.869189 7.254394 BFGS: 210 12:51:22 -336.037491 7.029994 BFGS: 211 12:51:23 -336.202311 6.807594 BFGS: 212 12:51:24 -336.363446 6.597533 BFGS: 213 12:51:25 -336.520822 6.390432 BFGS: 214 12:51:26 -336.674291 6.190964 BFGS: 215 12:51:27 -336.823705 5.999957 BFGS: 216 12:51:28 -336.968974 5.819013 BFGS: 217 12:51:29 -337.109985 5.649244 BFGS: 218 12:51:30 -337.247071 5.491428 BFGS: 219 12:51:31 -337.379617 5.347300 BFGS: 220 12:51:32 -337.507749 5.219556 BFGS: 221 12:51:33 -337.631463 5.108485 BFGS: 222 12:51:34 -337.750901 5.014452 BFGS: 223 12:51:35 -337.866286 4.938028 BFGS: 224 12:51:36 -337.977127 4.878747 BFGS: 225 12:51:37 -338.082244 4.838296 BFGS: 226 12:51:38 -338.182423 4.811915 BFGS: 227 12:51:39 -338.278151 4.799081 BFGS: 228 12:51:40 -338.370228 4.797116 BFGS: 229 12:51:41 -338.459063 4.804033 BFGS: 230 12:51:42 -338.545225 4.816209 BFGS: 231 12:51:43 -338.629076 4.831161 BFGS: 232 12:51:44 -338.711008 4.847132 BFGS: 233 12:51:45 -338.791339 4.861863 BFGS: 234 12:51:46 -338.870321 4.873744 BFGS: 235 12:51:47 -338.948047 4.880478 BFGS: 236 12:51:48 -339.024595 4.882507 BFGS: 237 12:51:49 -339.100375 4.867138 BFGS: 238 12:51:50 -339.174836 4.856267 BFGS: 239 12:51:51 -339.248185 4.836853 BFGS: 240 12:51:52 -339.320208 4.807834 BFGS: 241 12:51:53 -339.390935 4.767751 BFGS: 242 12:51:54 -339.460090 4.716455 BFGS: 243 12:51:55 -339.527560 4.653267 BFGS: 244 12:51:56 -339.593035 4.577366 BFGS: 245 12:51:57 -339.656239 4.488633 BFGS: 246 12:51:58 -339.716887 4.386391 BFGS: 247 12:51:59 -339.774615 4.270532 BFGS: 248 12:52:00 -339.829207 4.139575 BFGS: 249 12:52:01 -339.880154 3.995120 BFGS: 250 12:52:02 -339.927373 3.834976 BFGS: 251 12:52:03 -339.970704 3.708716 BFGS: 252 12:52:04 -340.010060 3.582707 BFGS: 253 12:52:05 -340.045544 3.442871 BFGS: 254 12:52:06 -340.077757 3.287928 BFGS: 255 12:52:07 -340.108031 3.117257 BFGS: 256 12:52:07 -340.139076 2.931233 BFGS: 257 12:52:08 -340.175282 2.737000 BFGS: 258 12:52:09 -340.221590 2.551280 BFGS: 259 12:52:10 -340.281479 2.391342 BFGS: 260 12:52:11 -340.353385 2.276568 BFGS: 261 12:52:12 -340.433599 2.201340 BFGS: 262 12:52:13 -340.519128 2.157670 BFGS: 263 12:52:14 -340.607819 2.136303 BFGS: 264 12:52:15 -340.697959 2.133207 BFGS: 265 12:52:16 -340.787738 2.141132 BFGS: 266 12:52:17 -340.873884 2.154763 BFGS: 267 12:52:17 -340.950181 2.173989 BFGS: 268 12:52:18 -341.018938 2.193242 BFGS: 269 12:52:19 -341.082158 2.212060 BFGS: 270 12:52:20 -341.141372 2.228808 BFGS: 271 12:52:21 -341.197682 2.243233 BFGS: 272 12:52:22 -341.251853 2.254923 BFGS: 273 12:52:23 -341.304415 2.261772 BFGS: 274 12:52:24 -341.355834 2.269019 BFGS: 275 12:52:25 -341.406160 2.273041 BFGS: 276 12:52:26 -341.455551 2.274702 BFGS: 277 12:52:26 -341.504100 2.274251 BFGS: 278 12:52:27 -341.551863 2.272050 BFGS: 279 12:52:28 -341.598868 2.268430 BFGS: 280 12:52:29 -341.645134 2.263759 BFGS: 281 12:52:30 -341.690672 2.258396 BFGS: 282 12:52:31 -341.735496 2.252705 BFGS: 283 12:52:32 -341.779633 2.247031 BFGS: 284 12:52:32 -341.823122 2.241701 BFGS: 285 12:52:33 -341.866026 2.237057 BFGS: 286 12:52:34 -341.908127 2.233156 BFGS: 287 12:52:35 -341.949765 2.230558 BFGS: 288 12:52:36 -341.990903 2.229297 BFGS: 289 12:52:37 -342.031674 2.229668 BFGS: 290 12:52:38 -342.072175 2.231965 BFGS: 291 12:52:38 -342.112465 2.236502 BFGS: 292 12:52:39 -342.152637 2.242318 BFGS: 293 12:52:40 -342.192566 2.250363 BFGS: 294 12:52:41 -342.232483 2.260633 BFGS: 295 12:52:42 -342.272457 2.273154 BFGS: 296 12:52:42 -342.312553 2.287765 BFGS: 297 12:52:43 -342.352838 2.304542 BFGS: 298 12:52:44 -342.393483 2.323412 BFGS: 299 12:52:45 -342.434285 2.343758 BFGS: 300 12:52:45 -342.475509 2.363725 BFGS: 301 12:52:46 -342.517431 2.389657 BFGS: 302 12:52:47 -342.559700 2.417563 BFGS: 303 12:52:48 -342.602529 2.448706 BFGS: 304 12:52:49 -342.645733 2.479194 BFGS: 305 12:52:49 -342.690427 2.509703 BFGS: 306 12:52:50 -342.735660 2.541215 BFGS: 307 12:52:51 -342.781860 2.577797 BFGS: 308 12:52:52 -342.830943 2.648058 BFGS: 309 12:52:52 -342.880108 2.718191 BFGS: 310 12:52:53 -342.929280 2.788056 BFGS: 311 12:52:54 -342.978874 2.857970 BFGS: 312 12:52:55 -343.028371 2.927638 BFGS: 313 12:52:56 -343.077877 3.021268 BFGS: 314 12:52:56 -343.127426 3.116206 BFGS: 315 12:52:57 -343.176992 3.212068 BFGS: 316 12:52:58 -343.226616 3.308225 BFGS: 317 12:52:59 -343.276267 3.404896 BFGS: 318 12:52:59 -343.325898 3.501171 BFGS: 319 12:53:00 -343.375328 3.596677 BFGS: 320 12:53:01 -343.424769 3.691674 BFGS: 321 12:53:02 -343.474162 3.786020 BFGS: 322 12:53:03 -343.523450 3.879954 BFGS: 323 12:53:04 -343.572543 3.972521 BFGS: 324 12:53:05 -343.621432 4.063772 BFGS: 325 12:53:05 -343.670129 4.153531 BFGS: 326 12:53:06 -343.718465 4.241872 BFGS: 327 12:53:08 -343.766440 4.328624 BFGS: 328 12:53:08 -343.814065 4.413695 BFGS: 329 12:53:09 -343.861391 4.497412 BFGS: 330 12:53:10 -343.908148 4.578085 BFGS: 331 12:53:11 -343.954122 4.659224 BFGS: 332 12:53:12 -343.999602 4.736699 BFGS: 333 12:53:13 -344.044424 4.811559 BFGS: 334 12:53:14 -344.088581 4.884011 BFGS: 335 12:53:15 -344.131727 4.955237 BFGS: 336 12:53:15 -344.174147 5.022877 BFGS: 337 12:53:16 -344.215727 5.087684 BFGS: 338 12:53:17 -344.256078 5.150988 BFGS: 339 12:53:18 -344.295654 5.210463 BFGS: 340 12:53:19 -344.333882 5.268335 BFGS: 341 12:53:20 -344.370935 5.322938 BFGS: 342 12:53:21 -344.406921 5.373103 BFGS: 343 12:53:21 -344.441419 5.420928 BFGS: 344 12:53:22 -344.474866 5.462311 BFGS: 345 12:53:23 -344.506788 5.508789 BFGS: 346 12:53:24 -344.537575 5.548792 BFGS: 347 12:53:25 -344.566779 5.583999 BFGS: 348 12:53:25 -344.594484 5.615929 BFGS: 349 12:53:26 -344.620593 5.650527 BFGS: 350 12:53:27 -344.644730 5.680965 BFGS: 351 12:53:28 -344.667833 5.698845 BFGS: 352 12:53:29 -344.688921 5.716138 BFGS: 353 12:53:29 -344.708348 5.728848 BFGS: 354 12:53:30 -344.725935 5.739462 BFGS: 355 12:53:31 -344.741762 5.745041 BFGS: 356 12:53:32 -344.755949 5.746760 BFGS: 357 12:53:32 -344.768401 5.740549 BFGS: 358 12:53:33 -344.779840 5.778242 BFGS: 359 12:53:34 -344.789160 5.844078 BFGS: 360 12:53:35 -344.797520 5.905649 BFGS: 361 12:53:36 -344.804489 5.972009 BFGS: 362 12:53:37 -344.810228 6.035760 BFGS: 363 12:53:38 -344.815049 6.107079 BFGS: 364 12:53:39 -344.819052 6.180077 BFGS: 365 12:53:40 -344.822758 6.260788 BFGS: 366 12:53:41 -344.826936 6.349245 BFGS: 367 12:53:42 -344.832882 6.440266 BFGS: 368 12:53:43 -344.841069 6.515822 BFGS: 369 12:53:44 -344.850608 6.497877 BFGS: 370 12:53:44 -344.861815 6.395402 BFGS: 371 12:53:45 -344.872931 6.260103 BFGS: 372 12:53:46 -344.886555 6.106988 BFGS: 373 12:53:47 -344.905273 5.946982 BFGS: 374 12:53:48 -344.929297 5.803443 BFGS: 375 12:53:48 -344.951359 5.716065 BFGS: 376 12:53:49 -344.971313 5.670018 BFGS: 377 12:53:50 -344.990389 5.646825 BFGS: 378 12:53:51 -345.008811 5.639712 BFGS: 379 12:53:51 -345.026550 5.644622 BFGS: 380 12:53:52 -345.043714 5.657553 BFGS: 381 12:53:53 -345.060026 5.678716 BFGS: 382 12:53:54 -345.075527 5.705630 BFGS: 383 12:53:55 -345.090140 5.737700 BFGS: 384 12:53:55 -345.103860 5.772837 BFGS: 385 12:53:56 -345.116711 5.812279 BFGS: 386 12:53:57 -345.128895 5.853395 BFGS: 387 12:53:58 -345.140395 5.896628 BFGS: 388 12:53:58 -345.151403 5.940543 BFGS: 389 12:53:59 -345.162014 5.985109 BFGS: 390 12:54:00 -345.172430 6.029415 BFGS: 391 12:54:01 -345.182723 6.072736 BFGS: 392 12:54:02 -345.193116 6.117256 BFGS: 393 12:54:03 -345.203632 6.157503 BFGS: 394 12:54:03 -345.214515 6.197168 BFGS: 395 12:54:04 -345.225878 6.235164 BFGS: 396 12:54:05 -345.237749 6.271666 BFGS: 397 12:54:06 -345.250264 6.306143 BFGS: 398 12:54:06 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698 12:57:58 -362.942987 10.527401 BFGS: 699 12:57:59 -363.055078 10.524228 BFGS: 700 12:57:59 -363.163684 10.522260 BFGS: 701 12:58:00 -363.273469 10.503624 BFGS: 702 12:58:01 -363.379222 10.499447 BFGS: 703 12:58:02 -363.486975 10.468175 BFGS: 704 12:58:03 -363.590061 10.461343 BFGS: 705 12:58:04 -363.695393 10.417057 BFGS: 706 12:58:04 -363.797361 10.411287 BFGS: 707 12:58:05 -363.899719 10.354002 BFGS: 708 12:58:06 -363.998667 10.336009 BFGS: 709 12:58:07 -364.098769 10.275906 BFGS: 710 12:58:08 -364.195453 10.243575 BFGS: 711 12:58:09 -364.292706 10.182344 BFGS: 712 12:58:09 -364.386551 10.134997 BFGS: 713 12:58:10 -364.479092 10.084906 BFGS: 714 12:58:11 -364.573216 10.051810 BFGS: 715 12:58:12 -364.662412 9.964710 BFGS: 716 12:58:13 -364.750925 9.915097 BFGS: 717 12:58:14 -364.836999 9.822507 BFGS: 718 12:58:14 -364.920319 9.758311 BFGS: 719 12:58:15 -365.002970 9.664215 BFGS: 720 12:58:16 -365.081620 9.587098 BFGS: 721 12:58:17 -365.159846 9.489028 BFGS: 722 12:58:18 -365.233371 9.404372 BFGS: 723 12:58:18 -365.306150 9.300129 BFGS: 724 12:58:19 -365.374552 9.206484 BFGS: 725 12:58:20 -365.441838 9.096694 BFGS: 726 12:58:21 -365.504768 8.994345 BFGS: 727 12:58:22 -365.566337 8.878513 BFGS: 728 12:58:23 -365.623357 8.770735 BFGS: 729 12:58:23 -365.678598 8.650907 BFGS: 730 12:58:24 -365.729303 8.537431 BFGS: 731 12:58:25 -365.778514 8.420900 BFGS: 732 12:58:26 -365.822173 8.302442 BFGS: 733 12:58:26 -365.864504 8.180868 BFGS: 734 12:58:27 -365.901980 8.064910 BFGS: 735 12:58:28 -365.937848 7.943910 BFGS: 736 12:58:29 -365.968208 7.831118 BFGS: 737 12:58:30 -365.997073 7.706592 BFGS: 738 12:58:30 -366.020675 7.606973 BFGS: 739 12:58:31 -366.042868 7.485393 BFGS: 740 12:58:32 -366.060621 7.402852 BFGS: 741 12:58:33 -366.076357 7.300472 BFGS: 742 12:58:33 -366.089442 7.229018 BFGS: 743 12:58:34 -366.100316 7.169613 BFGS: 744 12:58:35 -366.109961 7.107328 BFGS: 745 12:58:36 -366.117586 7.121998 BFGS: 746 12:58:37 -366.125127 7.093982 BFGS: 747 12:58:37 -366.132135 7.259600 BFGS: 748 12:58:38 -366.139089 7.358700 BFGS: 749 12:58:39 -366.148697 7.714585 BFGS: 750 12:58:40 -366.157687 7.861575 BFGS: 751 12:58:41 -366.168282 8.156916 BFGS: 752 12:58:41 -366.180035 8.121281 BFGS: 753 12:58:42 -366.191852 8.176486 BFGS: 754 12:58:43 -366.198243 8.039933 BFGS: 755 12:58:44 -366.203727 7.916663 BFGS: 756 12:58:44 -366.207717 7.773974 BFGS: 757 12:58:45 -366.210405 7.701051 BFGS: 758 12:58:46 -366.213485 7.675052 BFGS: 759 12:58:47 -366.215611 7.713981 BFGS: 760 12:58:48 -366.216727 7.772098 BFGS: 761 12:58:48 -366.217341 7.816969 BFGS: 762 12:58:49 -366.217724 7.850626 BFGS: 763 12:58:50 -366.217961 7.860897 BFGS: 764 12:58:51 -366.218330 7.856548 BFGS: 765 12:58:51 -366.218644 7.832288 BFGS: 766 12:58:52 -366.219107 7.779258 BFGS: 767 12:58:53 -366.219634 7.714305 BFGS: 768 12:58:54 -366.220077 7.661103 BFGS: 769 12:58:55 -366.220306 7.649479 BFGS: 770 12:58:55 -366.220378 7.659918 BFGS: 771 12:58:56 -366.220413 7.673279 BFGS: 772 12:58:57 -366.220427 7.682033 BFGS: 773 12:58:58 -366.220432 7.689433 BFGS: 774 12:58:59 -366.220433 7.691282 BFGS: 775 12:58:59 -366.220438 7.696417 BFGS: 776 12:59:00 -366.220442 7.699426 BFGS: 777 12:59:01 -366.220461 7.706325 BFGS: 778 12:59:02 -366.220501 7.714857 BFGS: 779 12:59:03 -366.220611 7.727930 BFGS: 780 12:59:03 -366.220889 7.746157 BFGS: 781 12:59:04 -366.221612 7.772250 BFGS: 782 12:59:05 -366.223478 7.808657 BFGS: 783 12:59:06 -366.228323 7.858598 BFGS: 784 12:59:06 -366.240875 7.924294 BFGS: 785 12:59:07 -366.273353 7.999756 BFGS: 786 12:59:08 -366.344466 8.054870 BFGS: 787 12:59:09 -366.464729 8.050093 BFGS: 788 12:59:10 -366.655626 7.976681 BFGS: 789 12:59:10 -366.939929 7.820405 BFGS: 790 12:59:11 -367.411385 7.533879 BFGS: 791 12:59:12 -368.013123 7.692217 BFGS: 792 12:59:13 -368.650763 7.919500 BFGS: 793 12:59:14 -369.298540 7.993157 BFGS: 794 12:59:15 -369.785219 7.970899 BFGS: 795 12:59:15 -370.217440 7.907987 BFGS: 796 12:59:16 -370.633697 7.823976 BFGS: 797 12:59:17 -371.059314 7.721691 BFGS: 798 12:59:18 -371.495971 7.606473 BFGS: 799 12:59:19 -371.961862 7.477232 BFGS: 800 12:59:19 -372.442127 7.334683 BFGS: 801 12:59:20 -372.900643 7.197972 BFGS: 802 12:59:21 -373.334417 7.054896 BFGS: 803 12:59:22 -373.746578 6.897850 BFGS: 804 12:59:23 -374.135656 6.723872 BFGS: 805 12:59:23 -374.498794 6.530464 BFGS: 806 12:59:24 -374.842111 6.315969 BFGS: 807 12:59:25 -375.157705 6.071673 BFGS: 808 12:59:26 -375.452874 5.790841 BFGS: 809 12:59:26 -375.717300 5.489186 BFGS: 810 12:59:27 -375.964059 5.149458 BFGS: 811 12:59:28 -376.180838 4.796304 BFGS: 812 12:59:28 -376.391142 4.369763 BFGS: 813 12:59:29 -376.564014 3.970962 BFGS: 814 12:59:30 -376.734893 3.451578 BFGS: 815 12:59:30 -376.854660 3.021775 BFGS: 816 12:59:31 -376.980107 2.368163 BFGS: 817 12:59:32 -377.047648 1.969163 BFGS: 818 12:59:32 -377.121969 1.094006 BFGS: 819 12:59:33 -377.144863 0.861469 BFGS: 820 12:59:34 -377.156669 0.491738 BFGS: 821 12:59:35 -377.160712 0.555762 BFGS: 822 12:59:36 -377.172330 0.555871 BFGS: 823 12:59:37 -377.176698 0.119087 BFGS: 824 12:59:38 -377.177924 0.092191 BFGS: 825 12:59:39 -377.178475 0.046103 BFGS: 826 12:59:40 -377.178521 0.026084 BFGS: 827 12:59:40 -377.178542 0.018961 BFGS: 828 12:59:41 -377.178549 0.009251 BFGS: 829 12:59:42 -377.178552 0.003172 BFGS: 830 12:59:43 -377.178552 0.001236 BFGS: 831 12:59:44 -377.178552 0.000141 BFGS: 832 12:59:45 -377.178552 0.000053 BFGS: 833 12:59:45 -377.178552 0.000022 BFGS: 834 12:59:46 -377.178552 0.000004 BFGS: 835 12:59:47 -377.178552 0.000000 BFGS: 836 12:59:48 -377.178552 0.000000 BFGS: 837 12:59:49 -377.178552 0.000000 BFGS: 838 12:59:50 -377.178552 0.000000 BFGS: 839 12:59:51 -377.178552 0.000000 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