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 11:20:34 -166.193649 6.584423 BFGS: 1 11:20:35 -171.067634 6.504671 BFGS: 2 11:20:35 -173.902527 6.742966 BFGS: 3 11:20:35 -175.996368 6.873470 BFGS: 4 11:20:35 -177.752621 6.944025 BFGS: 5 11:20:35 -179.315814 6.974216 BFGS: 6 11:20:35 -180.757525 6.977166 BFGS: 7 11:20:35 -182.118792 6.958243 BFGS: 8 11:20:35 -183.424980 6.922618 BFGS: 9 11:20:35 -184.691790 6.870132 BFGS: 10 11:20:35 -185.928633 6.804968 BFGS: 11 11:20:35 -187.142177 6.726709 BFGS: 12 11:20:35 -188.335684 6.638644 BFGS: 13 11:20:35 -189.511553 6.538473 BFGS: 14 11:20:35 -190.672404 6.496285 BFGS: 15 11:20:35 -191.820706 6.573344 BFGS: 16 11:20:35 -192.931849 6.646147 BFGS: 17 11:20:35 -194.006506 6.715185 BFGS: 18 11:20:35 -195.046794 6.783351 BFGS: 19 11:20:35 -196.055427 6.852748 BFGS: 20 11:20:35 -197.034476 6.920549 BFGS: 21 11:20:36 -197.987698 6.993671 BFGS: 22 11:20:36 -198.918860 7.070650 BFGS: 23 11:20:36 -199.833366 7.156209 BFGS: 24 11:20:36 -200.737252 7.243474 BFGS: 25 11:20:36 -201.637741 7.336436 BFGS: 26 11:20:36 -202.537888 7.392575 BFGS: 27 11:20:36 -203.417612 7.384138 BFGS: 28 11:20:36 -204.279355 7.404041 BFGS: 29 11:20:36 -205.113186 7.397619 BFGS: 30 11:20:36 -205.933706 7.403924 BFGS: 31 11:20:36 -206.734265 7.394904 BFGS: 32 11:20:36 -207.526868 7.393445 BFGS: 33 11:20:36 -208.307735 7.380294 BFGS: 34 11:20:36 -209.092130 7.379443 BFGS: 35 11:20:36 -209.878918 7.377541 BFGS: 36 11:20:36 -210.718759 7.432070 BFGS: 37 11:20:37 -211.467605 7.444272 BFGS: 38 11:20:37 -212.848202 7.750511 BFGS: 39 11:20:37 -214.242044 8.015116 BFGS: 40 11:20:37 -215.686454 8.255802 BFGS: 41 11:20:37 -217.233317 8.491241 BFGS: 42 11:20:37 -218.921711 8.718802 BFGS: 43 11:20:37 -220.804780 8.931840 BFGS: 44 11:20:37 -222.999502 9.102545 BFGS: 45 11:20:37 -225.754615 9.098790 BFGS: 46 11:20:37 -228.103709 8.621403 BFGS: 47 11:20:38 -229.126770 8.261711 BFGS: 48 11:20:38 -229.858862 8.051351 BFGS: 49 11:20:38 -230.524729 7.900942 BFGS: 50 11:20:38 -231.151828 7.765562 BFGS: 51 11:20:38 -231.752494 7.636446 BFGS: 52 11:20:38 -232.328195 7.522643 BFGS: 53 11:20:38 -232.882114 7.406327 BFGS: 54 11:20:38 -233.417388 7.300541 BFGS: 55 11:20:38 -233.934493 7.193862 BFGS: 56 11:20:38 -234.436652 7.095785 BFGS: 57 11:20:38 -234.926932 6.988655 BFGS: 58 11:20:38 -235.403217 6.896353 BFGS: 59 11:20:39 -235.868572 6.790152 BFGS: 60 11:20:39 -236.322984 6.703483 BFGS: 61 11:20:39 -236.766302 6.601081 BFGS: 62 11:20:39 -237.202464 6.511895 BFGS: 63 11:20:39 -237.627145 6.405028 BFGS: 64 11:20:39 -238.044883 6.317333 BFGS: 65 11:20:39 -238.451978 6.211884 BFGS: 66 11:20:39 -238.852112 6.116753 BFGS: 67 11:20:39 -239.243263 6.013756 BFGS: 68 11:20:40 -239.626056 5.910533 BFGS: 69 11:20:40 -240.002241 5.801156 BFGS: 70 11:20:40 -240.368527 5.692598 BFGS: 71 11:20:40 -240.729625 5.582881 BFGS: 72 11:20:40 -241.079559 5.471771 BFGS: 73 11:20:40 -241.425110 5.354446 BFGS: 74 11:20:40 -241.759210 5.242854 BFGS: 75 11:20:40 -242.088421 5.123820 BFGS: 76 11:20:40 -242.408329 5.000672 BFGS: 77 11:20:40 -242.721591 4.877975 BFGS: 78 11:20:41 -243.027388 4.746625 BFGS: 79 11:20:41 -243.325246 4.623712 BFGS: 80 11:20:41 -243.616419 4.494632 BFGS: 81 11:20:41 -243.898331 4.369170 BFGS: 82 11:20:41 -244.175151 4.229239 BFGS: 83 11:20:41 -244.441181 4.097621 BFGS: 84 11:20:41 -244.704152 3.950888 BFGS: 85 11:20:41 -244.953394 3.819673 BFGS: 86 11:20:41 -245.202943 3.666424 BFGS: 87 11:20:41 -245.435587 3.539705 BFGS: 88 11:20:41 -245.670677 3.384843 BFGS: 89 11:20:41 -245.889293 3.251857 BFGS: 90 11:20:41 -246.108134 3.101350 BFGS: 91 11:20:41 -246.313903 2.959203 BFGS: 92 11:20:41 -246.516404 2.810732 BFGS: 93 11:20:41 -246.709249 2.664626 BFGS: 94 11:20:41 -246.896590 2.525947 BFGS: 95 11:20:41 -247.076373 2.381505 BFGS: 96 11:20:41 -247.249603 2.240569 BFGS: 97 11:20:41 -247.416729 2.091655 BFGS: 98 11:20:41 -247.576695 1.956926 BFGS: 99 11:20:42 -247.731709 1.809629 BFGS: 100 11:20:42 -247.879300 1.679281 BFGS: 101 11:20:42 -248.023160 1.532736 BFGS: 102 11:20:42 -248.159745 1.482719 BFGS: 103 11:20:42 -248.293139 1.491073 BFGS: 104 11:20:42 -248.420071 1.506890 BFGS: 105 11:20:42 -248.543833 1.516295 BFGS: 106 11:20:42 -248.662555 1.530937 BFGS: 107 11:20:43 -248.778334 1.541627 BFGS: 108 11:20:43 -248.890298 1.554637 BFGS: 109 11:20:43 -248.999719 1.574397 BFGS: 110 11:20:43 -249.106620 1.587073 BFGS: 111 11:20:43 -249.211361 1.600798 BFGS: 112 11:20:43 -249.314567 1.614336 BFGS: 113 11:20:44 -249.416456 1.635070 BFGS: 114 11:20:44 -249.517679 1.648387 BFGS: 115 11:20:44 -249.617851 1.663797 BFGS: 116 11:20:44 -249.717458 1.679767 BFGS: 117 11:20:45 -249.816854 1.695677 BFGS: 118 11:20:45 -249.916182 1.713338 BFGS: 119 11:20:45 -250.015796 1.730007 BFGS: 120 11:20:45 -250.115647 1.749104 BFGS: 121 11:20:45 -250.216127 1.767251 BFGS: 122 11:20:46 -250.317164 1.786936 BFGS: 123 11:20:46 -250.418822 1.808377 BFGS: 124 11:20:46 -250.521486 1.830074 BFGS: 125 11:20:47 -250.625096 1.863301 BFGS: 126 11:20:47 -250.730018 1.888650 BFGS: 127 11:20:47 -250.835812 1.912495 BFGS: 128 11:20:48 -250.928250 1.922002 BFGS: 129 11:20:48 -251.043795 1.947330 BFGS: 130 11:20:48 -251.164980 1.980690 BFGS: 131 11:20:48 -251.295681 2.000444 BFGS: 132 11:20:48 -251.431932 2.026444 BFGS: 133 11:20:48 -251.577095 2.042661 BFGS: 134 11:20:48 -251.725496 2.066816 BFGS: 135 11:20:49 -251.887386 2.068230 BFGS: 136 11:20:49 -252.055453 2.048479 BFGS: 137 11:20:49 -252.221214 2.070492 BFGS: 138 11:20:49 -252.393286 2.079443 BFGS: 139 11:20:49 -252.568603 2.089257 BFGS: 140 11:20:50 -252.748233 2.095198 BFGS: 141 11:20:50 -252.931041 2.107248 BFGS: 142 11:20:50 -253.117884 2.115092 BFGS: 143 11:20:50 -253.307155 2.126317 BFGS: 144 11:20:50 -253.499445 2.130640 BFGS: 145 11:20:51 -253.693861 2.137648 BFGS: 146 11:20:51 -253.890708 2.140447 BFGS: 147 11:20:51 -254.089177 2.146211 BFGS: 148 11:20:52 -254.289728 2.147227 BFGS: 149 11:20:52 -254.491564 2.152936 BFGS: 150 11:20:52 -254.695338 2.153429 BFGS: 151 11:20:52 -254.900188 2.157411 BFGS: 152 11:20:53 -255.106538 2.154713 BFGS: 153 11:20:53 -255.313471 2.161282 BFGS: 154 11:20:53 -255.522006 2.149543 BFGS: 155 11:20:53 -255.727170 2.186828 BFGS: 156 11:20:54 -255.933942 2.209961 BFGS: 157 11:20:54 -256.133169 2.303481 BFGS: 158 11:20:54 -256.361580 2.260165 BFGS: 159 11:20:54 -256.585380 2.229017 BFGS: 160 11:20:55 -256.820042 2.170070 BFGS: 161 11:20:55 -257.015333 2.230662 BFGS: 162 11:20:55 -257.232456 2.237381 BFGS: 163 11:20:55 -257.449879 2.239032 BFGS: 164 11:20:55 -257.666898 2.237719 BFGS: 165 11:20:56 -257.882849 2.235177 BFGS: 166 11:20:56 -258.097997 2.229745 BFGS: 167 11:20:56 -258.311893 2.222261 BFGS: 168 11:20:56 -258.524468 2.212578 BFGS: 169 11:20:57 -258.735541 2.200456 BFGS: 170 11:20:57 -258.945095 2.186532 BFGS: 171 11:20:57 -259.152877 2.169083 BFGS: 172 11:20:57 -259.358640 2.148600 BFGS: 173 11:20:58 -259.562175 2.124898 BFGS: 174 11:20:58 -259.763297 2.098858 BFGS: 175 11:20:58 -259.961866 2.067949 BFGS: 176 11:20:59 -260.157476 2.033592 BFGS: 177 11:20:59 -260.349957 2.147977 BFGS: 178 11:20:59 -260.538848 2.266026 BFGS: 179 11:20:59 -260.724051 2.376064 BFGS: 180 11:21:00 -260.905305 2.480265 BFGS: 181 11:21:00 -261.082117 2.576140 BFGS: 182 11:21:00 -261.253786 2.658195 BFGS: 183 11:21:00 -261.419583 2.747494 BFGS: 184 11:21:00 -261.580694 2.824118 BFGS: 185 11:21:01 -261.736608 2.888314 BFGS: 186 11:21:01 -261.886437 2.943231 BFGS: 187 11:21:01 -262.029563 2.981619 BFGS: 188 11:21:01 -262.165441 3.014506 BFGS: 189 11:21:02 -262.293345 3.023598 BFGS: 190 11:21:02 -262.412992 3.031732 BFGS: 191 11:21:02 -262.523395 3.001405 BFGS: 192 11:21:02 -262.624074 2.983406 BFGS: 193 11:21:03 -262.714323 2.906062 BFGS: 194 11:21:03 -262.792858 2.851358 BFGS: 195 11:21:03 -262.859527 2.717603 BFGS: 196 11:21:03 -262.913821 2.587808 BFGS: 197 11:21:04 -262.955456 2.347785 BFGS: 198 11:21:04 -262.984947 2.064045 BFGS: 199 11:21:04 -263.005562 1.670020 BFGS: 200 11:21:05 -263.035726 1.134539 BFGS: 201 11:21:05 -263.073441 0.604622 BFGS: 202 11:21:05 -263.101121 0.475215 BFGS: 203 11:21:05 -263.118109 0.351059 BFGS: 204 11:21:05 -263.128618 0.258642 BFGS: 205 11:21:06 -263.134012 0.175773 BFGS: 206 11:21:06 -263.137747 0.170274 BFGS: 207 11:21:06 -263.138819 0.149169 BFGS: 208 11:21:06 -263.139777 0.123024 BFGS: 209 11:21:07 -263.140639 0.123518 BFGS: 210 11:21:07 -263.142277 0.150553 BFGS: 211 11:21:07 -263.144534 0.144303 BFGS: 212 11:21:07 -263.147210 0.133751 BFGS: 213 11:21:08 -263.148686 0.120450 BFGS: 214 11:21:08 -263.149156 0.096879 BFGS: 215 11:21:08 -263.149334 0.072739 BFGS: 216 11:21:08 -263.149472 0.046958 BFGS: 217 11:21:08 -263.149610 0.022471 BFGS: 218 11:21:08 -263.149660 0.009314 BFGS: 219 11:21:09 -263.149669 0.005144 BFGS: 220 11:21:09 -263.149671 0.002700 BFGS: 221 11:21:09 -263.149671 0.000944 BFGS: 222 11:21:09 -263.149671 0.000241 BFGS: 223 11:21:10 -263.149671 0.000075 BFGS: 224 11:21:10 -263.149671 0.000041 BFGS: 225 11:21:10 -263.149671 0.000018 BFGS: 226 11:21:10 -263.149671 0.000003 BFGS: 227 11:21:11 -263.149671 0.000001 BFGS: 228 11:21:11 -263.149671 0.000000 BFGS: 229 11:21:11 -263.149671 0.000000 BFGS: 230 11:21:11 -263.149671 0.000000 Minimization converged after 230 steps. Maximum force component: 7.052442328489931e-09 eV/Angstrom Maximum stress component: 3.121988519710249e-10 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 3.34795485e-36] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [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([[3.127870805572679, -2.6591821411659037e-36, 0.0], [-1.936294095096637e-35, 10.089739642242138, 0.0], [0.0, 0.0, 6.33669180657093]]) forces = [[ 2.54333477e-09 2.67450929e-09 0.00000000e+00] [-2.54333477e-09 -2.67450929e-09 -1.87453816e-30] [-2.54333477e-09 2.67450929e-09 0.00000000e+00] [ 2.54333477e-09 -2.67450929e-09 6.24846054e-31] [ 9.54610137e-11 -2.68669953e-09 -5.33037785e-10] [-9.54610137e-11 2.68669953e-09 -5.33037785e-10] [-9.54610137e-11 -2.68669953e-09 5.33037785e-10] [ 9.54610137e-11 2.68669953e-09 5.33037785e-10] [-9.54610137e-11 2.68669953e-09 5.33037785e-10] [ 9.54610137e-11 -2.68669953e-09 5.33037785e-10] [ 9.54610137e-11 2.68669953e-09 -5.33037785e-10] [-9.54610137e-11 -2.68669953e-09 -5.33037785e-10] [-4.23962550e-09 7.46193858e-30 9.37269081e-31] [ 4.23962550e-09 1.98985029e-30 0.00000000e+00] [ 4.23962550e-09 -3.60434849e-45 0.00000000e+00] [-4.23962550e-09 -5.96955086e-30 7.81057568e-31] [ 1.65725679e-09 -3.78642771e-09 0.00000000e+00] [-1.65725679e-09 3.78642771e-09 -3.12423027e-31] [-1.65725679e-09 -3.78642771e-09 0.00000000e+00] [ 1.65725679e-09 3.78642771e-09 3.12423027e-31] [-1.76925306e-09 -2.32644626e-09 7.05244233e-09] [ 1.76925306e-09 2.32644626e-09 7.05244233e-09] [ 1.76925306e-09 -2.32644626e-09 -7.05244233e-09] [-1.76925306e-09 2.32644626e-09 -7.05244233e-09] [ 1.76925306e-09 2.32644626e-09 -7.05244233e-09] [-1.76925306e-09 -2.32644626e-09 -7.05244233e-09] [-1.76925306e-09 2.32644626e-09 7.05244233e-09] [ 1.76925306e-09 -2.32644626e-09 7.05244233e-09]] stress = [1.08005513e-10 3.12198852e-10 1.17192986e-10 0.00000000e+00 0.00000000e+00 9.76408838e-35] energy per atom = -9.398202551286976 =============================================== 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.