element(s): ['Mn', 'O'] AFLOW prototype label: A3B4_oP28_57_de_cde Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0637', '3.2717303', '3.184646', '0.13587177', '0.80710636', '0.64405155', '0.30331759', '0.79710643', '0.71196081', '0.11540624', '0.93028183', '0.71037636', '0.47127171', '0.88754378'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O', 'O', 'O'] representative atom coordinates = [[0.80710636 0.64405155 0.25 ] [0.71196081 0.11540624 0.93028183] [0.13587177 0.25 0. ] [0.30331759 0.79710643 0.25 ] [0.71037636 0.47127171 0.88754378]] spacegroup = 57 cell = [[3.0637, 0, 0], [0, 10.0236, 0], [0, 0, 9.7568]] ========================================= Step Time Energy fmax BFGS: 0 09:04:55 -166.193649 6.584423 BFGS: 1 09:04:55 -171.067634 6.504671 BFGS: 2 09:04:56 -173.902527 6.742966 BFGS: 3 09:04:56 -175.996368 6.873470 BFGS: 4 09:04:56 -177.752621 6.944025 BFGS: 5 09:04:56 -179.315814 6.974216 BFGS: 6 09:04:57 -180.757525 6.977166 BFGS: 7 09:04:57 -182.118792 6.958243 BFGS: 8 09:04:57 -183.424980 6.922618 BFGS: 9 09:04:57 -184.691790 6.870132 BFGS: 10 09:04:57 -185.928633 6.804968 BFGS: 11 09:04:57 -187.142177 6.726709 BFGS: 12 09:04:57 -188.335684 6.638644 BFGS: 13 09:04:58 -189.511553 6.538473 BFGS: 14 09:04:58 -190.672404 6.496285 BFGS: 15 09:04:58 -191.820706 6.573344 BFGS: 16 09:04:58 -192.931849 6.646147 BFGS: 17 09:04:59 -194.006506 6.715185 BFGS: 18 09:04:59 -195.046794 6.783351 BFGS: 19 09:04:59 -196.055427 6.852748 BFGS: 20 09:04:59 -197.034476 6.920549 BFGS: 21 09:05:00 -197.987698 6.993671 BFGS: 22 09:05:00 -198.918860 7.070650 BFGS: 23 09:05:00 -199.833366 7.156209 BFGS: 24 09:05:00 -200.737252 7.243474 BFGS: 25 09:05:01 -201.637741 7.336436 BFGS: 26 09:05:01 -202.537888 7.392575 BFGS: 27 09:05:01 -203.417612 7.384138 BFGS: 28 09:05:02 -204.279355 7.404041 BFGS: 29 09:05:02 -205.113186 7.397619 BFGS: 30 09:05:02 -205.933706 7.403924 BFGS: 31 09:05:02 -206.734265 7.394904 BFGS: 32 09:05:03 -207.526868 7.393445 BFGS: 33 09:05:03 -208.307735 7.380294 BFGS: 34 09:05:03 -209.092130 7.379443 BFGS: 35 09:05:04 -209.878918 7.377541 BFGS: 36 09:05:04 -210.718759 7.432070 BFGS: 37 09:05:04 -211.467605 7.444272 BFGS: 38 09:05:04 -212.848202 7.750511 BFGS: 39 09:05:05 -214.242044 8.015116 BFGS: 40 09:05:05 -215.686454 8.255802 BFGS: 41 09:05:05 -217.233317 8.491241 BFGS: 42 09:05:05 -218.921711 8.718802 BFGS: 43 09:05:05 -220.804780 8.931840 BFGS: 44 09:05:06 -222.999502 9.102545 BFGS: 45 09:05:06 -225.754615 9.098790 BFGS: 46 09:05:06 -228.103709 8.621403 BFGS: 47 09:05:06 -229.126770 8.261711 BFGS: 48 09:05:07 -229.858862 8.051351 BFGS: 49 09:05:07 -230.524729 7.900942 BFGS: 50 09:05:07 -231.151828 7.765562 BFGS: 51 09:05:07 -231.752494 7.636446 BFGS: 52 09:05:08 -232.328195 7.522643 BFGS: 53 09:05:08 -232.882114 7.406327 BFGS: 54 09:05:08 -233.417388 7.300541 BFGS: 55 09:05:08 -233.934493 7.193862 BFGS: 56 09:05:09 -234.436652 7.095785 BFGS: 57 09:05:09 -234.926932 6.988655 BFGS: 58 09:05:09 -235.403217 6.896353 BFGS: 59 09:05:09 -235.868572 6.790152 BFGS: 60 09:05:09 -236.322984 6.703483 BFGS: 61 09:05:10 -236.766302 6.601081 BFGS: 62 09:05:10 -237.202464 6.511895 BFGS: 63 09:05:10 -237.627145 6.405028 BFGS: 64 09:05:10 -238.044883 6.317333 BFGS: 65 09:05:11 -238.451978 6.211884 BFGS: 66 09:05:11 -238.852112 6.116753 BFGS: 67 09:05:11 -239.243263 6.013756 BFGS: 68 09:05:11 -239.626056 5.910533 BFGS: 69 09:05:11 -240.002241 5.801156 BFGS: 70 09:05:12 -240.368527 5.692598 BFGS: 71 09:05:12 -240.729625 5.582881 BFGS: 72 09:05:12 -241.079559 5.471771 BFGS: 73 09:05:12 -241.425110 5.354446 BFGS: 74 09:05:12 -241.759210 5.242854 BFGS: 75 09:05:12 -242.088421 5.123820 BFGS: 76 09:05:13 -242.408329 5.000672 BFGS: 77 09:05:13 -242.721591 4.877975 BFGS: 78 09:05:13 -243.027388 4.746625 BFGS: 79 09:05:13 -243.325246 4.623712 BFGS: 80 09:05:13 -243.616419 4.494632 BFGS: 81 09:05:13 -243.898331 4.369170 BFGS: 82 09:05:14 -244.175151 4.229239 BFGS: 83 09:05:14 -244.441181 4.097621 BFGS: 84 09:05:14 -244.704152 3.950888 BFGS: 85 09:05:14 -244.953395 3.819673 BFGS: 86 09:05:14 -245.202943 3.666424 BFGS: 87 09:05:15 -245.435587 3.539705 BFGS: 88 09:05:15 -245.670677 3.384843 BFGS: 89 09:05:15 -245.889293 3.251857 BFGS: 90 09:05:16 -246.108134 3.101350 BFGS: 91 09:05:16 -246.313903 2.959203 BFGS: 92 09:05:16 -246.516404 2.810732 BFGS: 93 09:05:16 -246.709249 2.664626 BFGS: 94 09:05:17 -246.896590 2.525947 BFGS: 95 09:05:17 -247.076373 2.381505 BFGS: 96 09:05:17 -247.249603 2.240569 BFGS: 97 09:05:18 -247.416729 2.091655 BFGS: 98 09:05:18 -247.576695 1.956926 BFGS: 99 09:05:18 -247.731709 1.809629 BFGS: 100 09:05:18 -247.879300 1.679281 BFGS: 101 09:05:18 -248.023160 1.532736 BFGS: 102 09:05:19 -248.159745 1.482719 BFGS: 103 09:05:19 -248.293139 1.491073 BFGS: 104 09:05:19 -248.420071 1.506890 BFGS: 105 09:05:19 -248.543833 1.516295 BFGS: 106 09:05:19 -248.662555 1.530937 BFGS: 107 09:05:20 -248.778334 1.541627 BFGS: 108 09:05:20 -248.890298 1.554637 BFGS: 109 09:05:20 -248.999719 1.574397 BFGS: 110 09:05:20 -249.106620 1.587073 BFGS: 111 09:05:20 -249.211361 1.600798 BFGS: 112 09:05:20 -249.314567 1.614336 BFGS: 113 09:05:21 -249.416456 1.635070 BFGS: 114 09:05:21 -249.517679 1.648387 BFGS: 115 09:05:21 -249.617851 1.663797 BFGS: 116 09:05:21 -249.717458 1.679767 BFGS: 117 09:05:21 -249.816854 1.695677 BFGS: 118 09:05:22 -249.916182 1.713338 BFGS: 119 09:05:22 -250.015796 1.730007 BFGS: 120 09:05:22 -250.115647 1.749104 BFGS: 121 09:05:22 -250.216127 1.767251 BFGS: 122 09:05:23 -250.317164 1.786936 BFGS: 123 09:05:23 -250.418822 1.808377 BFGS: 124 09:05:23 -250.521486 1.830074 BFGS: 125 09:05:23 -250.625096 1.863301 BFGS: 126 09:05:23 -250.730018 1.888650 BFGS: 127 09:05:24 -250.835812 1.912495 BFGS: 128 09:05:24 -250.928250 1.922002 BFGS: 129 09:05:24 -251.043795 1.947330 BFGS: 130 09:05:24 -251.164980 1.980690 BFGS: 131 09:05:25 -251.295681 2.000444 BFGS: 132 09:05:25 -251.431932 2.026444 BFGS: 133 09:05:25 -251.577095 2.042661 BFGS: 134 09:05:25 -251.725496 2.066816 BFGS: 135 09:05:25 -251.887386 2.068231 BFGS: 136 09:05:25 -252.055454 2.048474 BFGS: 137 09:05:26 -252.221216 2.070487 BFGS: 138 09:05:26 -252.393289 2.079437 BFGS: 139 09:05:26 -252.568607 2.089252 BFGS: 140 09:05:26 -252.748237 2.095192 BFGS: 141 09:05:26 -252.931046 2.107242 BFGS: 142 09:05:26 -253.117889 2.115086 BFGS: 143 09:05:26 -253.307160 2.126310 BFGS: 144 09:05:27 -253.499450 2.130634 BFGS: 145 09:05:27 -253.693866 2.137641 BFGS: 146 09:05:27 -253.890713 2.140440 BFGS: 147 09:05:27 -254.089182 2.146204 BFGS: 148 09:05:27 -254.289734 2.147221 BFGS: 149 09:05:27 -254.491569 2.152930 BFGS: 150 09:05:27 -254.695343 2.153423 BFGS: 151 09:05:27 -254.900193 2.157404 BFGS: 152 09:05:28 -255.106543 2.154708 BFGS: 153 09:05:28 -255.313476 2.161273 BFGS: 154 09:05:28 -255.522010 2.149547 BFGS: 155 09:05:28 -255.727198 2.186672 BFGS: 156 09:05:28 -255.933960 2.209878 BFGS: 157 09:05:28 -256.134168 2.297923 BFGS: 158 09:05:28 -256.361816 2.253501 BFGS: 159 09:05:29 -256.584922 2.222315 BFGS: 160 09:05:29 -256.817082 2.166407 BFGS: 161 09:05:29 -257.014982 2.233732 BFGS: 162 09:05:29 -257.237867 2.235958 BFGS: 163 09:05:29 -257.460877 2.231382 BFGS: 164 09:05:30 -257.683093 2.223473 BFGS: 165 09:05:30 -257.903896 2.214324 BFGS: 166 09:05:30 -258.123584 2.202352 BFGS: 167 09:05:30 -258.341734 2.188403 BFGS: 168 09:05:31 -258.558319 2.172355 BFGS: 169 09:05:31 -258.773180 2.154514 BFGS: 170 09:05:31 -258.986332 2.133700 BFGS: 171 09:05:31 -259.197412 2.110132 BFGS: 172 09:05:31 -259.406281 2.083540 BFGS: 173 09:05:31 -259.612685 2.053806 BFGS: 174 09:05:32 -259.816463 2.021817 BFGS: 175 09:05:32 -260.017425 1.985030 BFGS: 176 09:05:32 -260.215175 1.946088 BFGS: 177 09:05:32 -260.409596 1.940343 BFGS: 178 09:05:32 -260.600083 2.043188 BFGS: 179 09:05:32 -260.786532 2.136181 BFGS: 180 09:05:33 -260.968769 2.226859 BFGS: 181 09:05:33 -261.146135 2.305465 BFGS: 182 09:05:33 -261.318152 2.376530 BFGS: 183 09:05:33 -261.484049 2.449095 BFGS: 184 09:05:33 -261.645246 2.517076 BFGS: 185 09:05:33 -261.800349 2.561788 BFGS: 186 09:05:34 -261.949183 2.611511 BFGS: 187 09:05:34 -262.090750 2.629176 BFGS: 188 09:05:34 -262.224790 2.659084 BFGS: 189 09:05:34 -262.350464 2.649645 BFGS: 190 09:05:34 -262.467624 2.652246 BFGS: 191 09:05:35 -262.575204 2.612869 BFGS: 192 09:05:35 -262.672789 2.581079 BFGS: 193 09:05:35 -262.760008 2.505595 BFGS: 194 09:05:35 -262.835435 2.430645 BFGS: 195 09:05:35 -262.899121 2.304609 BFGS: 196 09:05:35 -262.950495 2.158066 BFGS: 197 09:05:36 -262.989464 1.930066 BFGS: 198 09:05:36 -263.016792 1.644361 BFGS: 199 09:05:36 -263.034353 1.284498 BFGS: 200 09:05:36 -263.059914 0.810864 BFGS: 201 09:05:36 -263.090440 0.561980 BFGS: 202 09:05:37 -263.112505 0.419019 BFGS: 203 09:05:37 -263.125894 0.296902 BFGS: 204 09:05:37 -263.132474 0.218604 BFGS: 205 09:05:37 -263.136743 0.157228 BFGS: 206 09:05:37 -263.139314 0.157402 BFGS: 207 09:05:38 -263.140163 0.139965 BFGS: 208 09:05:38 -263.141033 0.115600 BFGS: 209 09:05:38 -263.141925 0.131310 BFGS: 210 09:05:38 -263.143613 0.159274 BFGS: 211 09:05:38 -263.145735 0.145960 BFGS: 212 09:05:38 -263.147791 0.148757 BFGS: 213 09:05:39 -263.148737 0.127982 BFGS: 214 09:05:39 -263.149083 0.099582 BFGS: 215 09:05:39 -263.149316 0.066839 BFGS: 216 09:05:39 -263.149508 0.037072 BFGS: 217 09:05:39 -263.149601 0.016730 BFGS: 218 09:05:39 -263.149631 0.010206 BFGS: 219 09:05:39 -263.149656 0.007496 BFGS: 220 09:05:40 -263.140899 0.266089 BFGS: 221 09:05:40 -263.149667 0.007367 BFGS: 222 09:05:40 -263.149668 0.006380 BFGS: 223 09:05:40 -263.149669 0.003811 BFGS: 224 09:05:40 -263.149670 0.003756 BFGS: 225 09:05:40 -263.149671 0.001810 BFGS: 226 09:05:40 -263.149671 0.001117 BFGS: 227 09:05:40 -263.149671 0.000318 BFGS: 228 09:05:41 -263.149671 0.000050 BFGS: 229 09:05:41 -263.149671 0.000016 BFGS: 230 09:05:41 -263.149671 0.000001 BFGS: 231 09:05:42 -263.149671 0.000000 BFGS: 232 09:05:42 -263.149671 0.000000 BFGS: 233 09:05:42 -263.149671 0.000000 Minimization converged after 233 steps. Maximum force component: 9.81806087805063e-10 eV/Angstrom Maximum stress component: 2.168260709475248e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', '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 = [[7.50000000e-01 5.95327225e-01 2.50000000e-01] [2.50000000e-01 4.04672775e-01 7.50000000e-01] [2.50000000e-01 9.53272249e-02 2.50000000e-01] [7.50000000e-01 9.04672775e-01 7.50000000e-01] [7.50000000e-01 1.29608049e-01 9.44384922e-01] [2.50000000e-01 8.70391951e-01 4.44384922e-01] [2.50000000e-01 6.29608049e-01 5.55615078e-01] [7.50000000e-01 3.70391951e-01 5.56150776e-02] [2.50000000e-01 8.70391951e-01 5.56150776e-02] [7.50000000e-01 1.29608049e-01 5.55615078e-01] [7.50000000e-01 3.70391951e-01 4.44384922e-01] [2.50000000e-01 6.29608049e-01 9.44384922e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 1.00651704e-35] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.14284491e-01 2.50000000e-01] [7.50000000e-01 2.85715509e-01 7.50000000e-01] [7.50000000e-01 2.14284491e-01 2.50000000e-01] [2.50000000e-01 7.85715509e-01 7.50000000e-01] [7.50000000e-01 5.21126984e-01 8.53117068e-01] [2.50000000e-01 4.78873016e-01 3.53117068e-01] [2.50000000e-01 2.11269841e-02 6.46882932e-01] [7.50000000e-01 9.78873016e-01 1.46882932e-01] [2.50000000e-01 4.78873016e-01 1.46882932e-01] [7.50000000e-01 5.21126984e-01 6.46882932e-01] [7.50000000e-01 9.78873016e-01 3.53117068e-01] [2.50000000e-01 2.11269841e-02 8.53117068e-01]] cellpar = Cell([[3.1278708056275097, -2.132464816757846e-35, 0.0], [-7.303144087625505e-35, 10.089739641950036, 0.0], [0.0, 0.0, 6.336691806508904]]) forces = [[ 9.81806088e-10 -7.78133393e-10 0.00000000e+00] [-9.81806088e-10 7.78133393e-10 0.00000000e+00] [-9.81806088e-10 -7.78133393e-10 0.00000000e+00] [ 9.81806088e-10 7.78133393e-10 0.00000000e+00] [-1.68473090e-10 -3.70119162e-10 -2.24344038e-10] [ 1.68473090e-10 3.70119162e-10 -2.24344038e-10] [ 1.68473090e-10 -3.70119162e-10 2.24344038e-10] [-1.68473090e-10 3.70119162e-10 2.24344038e-10] [ 1.68473090e-10 3.70119162e-10 2.24344038e-10] [-1.68473090e-10 -3.70119162e-10 2.24344038e-10] [-1.68473090e-10 3.70119162e-10 -2.24344038e-10] [ 1.68473090e-10 -3.70119162e-10 -2.24344038e-10] [ 3.61630340e-10 -9.45178886e-30 -2.96801876e-30] [-3.61630340e-10 1.59188023e-29 0.00000000e+00] [-3.61630340e-10 -1.59188023e-29 0.00000000e+00] [ 3.61630340e-10 -1.39289520e-29 3.12423027e-30] [ 1.06853059e-10 6.34847134e-10 0.00000000e+00] [-1.06853059e-10 -6.34847134e-10 0.00000000e+00] [-1.06853059e-10 6.34847134e-10 0.00000000e+00] [ 1.06853059e-10 -6.34847134e-10 0.00000000e+00] [ 3.87907152e-10 -3.39330871e-11 3.12040089e-10] [-3.87907152e-10 3.39330871e-11 3.12040089e-10] [-3.87907152e-10 -3.39330871e-11 -3.12040089e-10] [ 3.87907152e-10 3.39330871e-11 -3.12040089e-10] [-3.87907152e-10 3.39330871e-11 -3.12040089e-10] [ 3.87907152e-10 -3.39330871e-11 -3.12040089e-10] [ 3.87907152e-10 3.39330871e-11 3.12040089e-10] [-3.87907152e-10 -3.39330871e-11 3.12040089e-10]] stress = [-8.24013787e-12 1.74062366e-11 -2.16826071e-11 0.00000000e+00 0.00000000e+00 6.24901657e-33] energy per atom = -9.398202551287156 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_oP28_57_de_cde, while relaxed is A3B4_oC28_63_cf_acf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.