element(s): ['Mn', 'O'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.396', '0.31193061', '0.49579608', '0.13541774', '0.96951647', '0.27729841', '0.66770153', '0.96711304', '0.21218044'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'O', 'O'] representative atom coordinates = [[0.13541774 0.25 0.96951647] [0.27729841 0.25 0.66770153] [0.96711304 0.25 0.21218044]] spacegroup = 62 cell = [[9.396, 0, 0], [0, 2.9309, 0], [0, 0, 4.6585]] ========================================= Step Time Energy fmax BFGS: 0 13:30:17 -55.791153 7.330590 BFGS: 1 13:30:17 -57.645417 5.247709 BFGS: 2 13:30:17 -59.213060 4.022570 BFGS: 3 13:30:17 -60.324992 3.305272 BFGS: 4 13:30:17 -61.076640 2.309223 BFGS: 5 13:30:17 -61.662527 1.682034 BFGS: 6 13:30:17 -62.085449 2.138238 BFGS: 7 13:30:17 -62.429659 2.595643 BFGS: 8 13:30:17 -62.745007 3.191068 BFGS: 9 13:30:17 -63.016336 3.601630 BFGS: 10 13:30:17 -63.276051 3.905786 BFGS: 11 13:30:17 -63.535909 4.160288 BFGS: 12 13:30:17 -63.799328 4.396997 BFGS: 13 13:30:17 -64.058903 4.646135 BFGS: 14 13:30:17 -64.322433 4.880052 BFGS: 15 13:30:17 -64.607970 5.122733 BFGS: 16 13:30:17 -64.933323 5.339341 BFGS: 17 13:30:17 -65.321953 5.548359 BFGS: 18 13:30:17 -65.806140 5.763048 BFGS: 19 13:30:17 -66.418733 5.974665 BFGS: 20 13:30:17 -67.193294 6.194806 BFGS: 21 13:30:17 -68.161779 6.427963 BFGS: 22 13:30:18 -69.356414 6.666511 BFGS: 23 13:30:18 -70.816167 6.911494 BFGS: 24 13:30:18 -72.582290 7.156821 BFGS: 25 13:30:18 -74.687927 7.373661 BFGS: 26 13:30:18 -77.141777 7.545047 BFGS: 27 13:30:18 -79.890403 7.637615 BFGS: 28 13:30:18 -82.569573 7.598011 BFGS: 29 13:30:18 -85.288047 7.780892 BFGS: 30 13:30:18 -87.284760 7.788581 BFGS: 31 13:30:18 -88.484633 7.519664 BFGS: 32 13:30:18 -89.287512 7.109936 BFGS: 33 13:30:18 -89.912078 6.653966 BFGS: 34 13:30:18 -90.471506 6.226243 BFGS: 35 13:30:18 -91.013642 5.815786 BFGS: 36 13:30:18 -91.559640 5.420832 BFGS: 37 13:30:18 -92.117597 5.035677 BFGS: 38 13:30:18 -92.689147 4.748365 BFGS: 39 13:30:18 -93.267282 5.114468 BFGS: 40 13:30:18 -93.834392 5.508014 BFGS: 41 13:30:18 -94.342244 5.788828 BFGS: 42 13:30:18 -95.081984 5.924403 BFGS: 43 13:30:18 -96.562516 5.354236 BFGS: 44 13:30:18 -98.194265 5.750727 BFGS: 45 13:30:18 -100.033861 6.325321 BFGS: 46 13:30:18 -102.096043 7.006258 BFGS: 47 13:30:18 -104.431366 7.850369 BFGS: 48 13:30:18 -107.078550 8.862520 BFGS: 49 13:30:19 -110.072839 10.040351 BFGS: 50 13:30:19 -113.418914 11.309623 BFGS: 51 13:30:19 -117.051436 12.439999 BFGS: 52 13:30:19 -120.585440 12.846999 BFGS: 53 13:30:19 -123.210692 12.141727 BFGS: 54 13:30:19 -125.685393 10.107567 BFGS: 55 13:30:19 -127.486647 8.396846 BFGS: 56 13:30:19 -128.720057 7.837799 BFGS: 57 13:30:19 -129.967508 7.314916 BFGS: 58 13:30:19 -131.151306 7.548231 BFGS: 59 13:30:19 -132.466872 7.687064 BFGS: 60 13:30:19 -133.667943 7.993439 BFGS: 61 13:30:19 -135.058841 8.098824 BFGS: 62 13:30:19 -136.371539 8.338133 BFGS: 63 13:30:19 -137.976637 9.245126 BFGS: 64 13:30:19 -139.545707 10.300501 BFGS: 65 13:30:19 -141.263494 11.504682 BFGS: 66 13:30:19 -142.933589 12.286844 BFGS: 67 13:30:19 -144.569728 12.912410 BFGS: 68 13:30:19 -146.110129 13.301923 BFGS: 69 13:30:19 -147.552904 13.568834 BFGS: 70 13:30:20 -148.884184 13.657740 BFGS: 71 13:30:20 -150.098432 13.651301 BFGS: 72 13:30:20 -151.201899 13.558002 BFGS: 73 13:30:20 -152.215132 13.437044 BFGS: 74 13:30:20 -153.194686 13.299996 BFGS: 75 13:30:20 -154.145416 13.079144 BFGS: 76 13:30:21 -155.145942 12.873115 BFGS: 77 13:30:21 -156.113543 12.476237 BFGS: 78 13:30:21 -157.262363 12.256029 BFGS: 79 13:30:21 -158.256227 11.591718 BFGS: 80 13:30:22 -159.572264 11.292535 BFGS: 81 13:30:22 -160.704905 10.656991 BFGS: 82 13:30:22 -162.126327 11.369446 BFGS: 83 13:30:22 -163.467447 11.887798 BFGS: 84 13:30:22 -165.031167 12.572842 BFGS: 85 13:30:23 -166.586132 13.147107 BFGS: 86 13:30:23 -168.327482 13.792673 BFGS: 87 13:30:23 -170.064510 14.313526 BFGS: 88 13:30:23 -171.941740 14.723185 BFGS: 89 13:30:23 -173.793820 14.837143 BFGS: 90 13:30:23 -175.303482 14.576719 BFGS: 91 13:30:23 -176.378628 13.928575 BFGS: 92 13:30:23 -177.222788 13.016857 BFGS: 93 13:30:24 -177.825769 11.877952 BFGS: 94 13:30:24 -178.388287 10.628302 BFGS: 95 13:30:24 -178.827907 9.336065 BFGS: 96 13:30:24 -179.334606 8.068583 BFGS: 97 13:30:24 -179.778699 8.084893 BFGS: 98 13:30:24 -180.281166 8.280404 BFGS: 99 13:30:24 -180.769435 8.010136 BFGS: 100 13:30:24 -181.256077 7.691761 BFGS: 101 13:30:25 -181.740308 6.864987 BFGS: 102 13:30:25 -182.153318 6.118005 BFGS: 103 13:30:25 -182.448714 5.116278 BFGS: 104 13:30:25 -182.757696 4.541670 BFGS: 105 13:30:25 -183.031243 4.774854 BFGS: 106 13:30:25 -183.264447 5.155558 BFGS: 107 13:30:25 -183.486023 5.170341 BFGS: 108 13:30:25 -183.694448 5.092258 BFGS: 109 13:30:25 -183.894778 4.907767 BFGS: 110 13:30:26 -184.088885 4.647908 BFGS: 111 13:30:26 -184.277339 4.334179 BFGS: 112 13:30:26 -184.459816 3.989579 BFGS: 113 13:30:26 -184.635238 3.700529 BFGS: 114 13:30:26 -184.800371 3.400254 BFGS: 115 13:30:27 -184.953522 3.367168 BFGS: 116 13:30:27 -185.090225 3.719667 BFGS: 117 13:30:27 -185.180739 4.273154 BFGS: 118 13:30:27 -185.249963 4.841671 BFGS: 119 13:30:27 -185.304567 5.379335 BFGS: 120 13:30:27 -185.339923 5.817381 BFGS: 121 13:30:28 -185.363525 6.242449 BFGS: 122 13:30:28 -185.377484 6.610175 BFGS: 123 13:30:28 -185.386155 6.986172 BFGS: 124 13:30:28 -185.391192 7.291828 BFGS: 125 13:30:28 -185.394622 7.602182 BFGS: 126 13:30:28 -185.396454 7.775783 BFGS: 127 13:30:29 -185.397653 7.909407 BFGS: 128 13:30:29 -185.398143 7.934052 BFGS: 129 13:30:29 -185.398461 7.932953 BFGS: 130 13:30:29 -185.398503 7.921392 BFGS: 131 13:30:29 -185.398541 7.893675 BFGS: 132 13:30:29 -185.398549 7.888828 BFGS: 133 13:30:29 -185.398557 7.879885 BFGS: 134 13:30:29 -185.398560 7.878932 BFGS: 135 13:30:29 -185.398578 7.874427 BFGS: 136 13:30:29 -185.398614 7.869712 BFGS: 137 13:30:29 -185.398717 7.848009 BFGS: 138 13:30:29 -185.398888 7.841050 BFGS: 139 13:30:29 -185.400007 7.806728 BFGS: 140 13:30:29 -185.402276 7.766284 BFGS: 141 13:30:29 -185.408920 7.695380 BFGS: 142 13:30:29 -185.425799 7.596834 BFGS: 143 13:30:29 -185.471479 7.470075 BFGS: 144 13:30:29 -185.593832 7.362423 BFGS: 145 13:30:30 -185.925293 7.336478 BFGS: 146 13:30:30 -186.593521 6.904761 BFGS: 147 13:30:30 -187.197480 5.789999 BFGS: 148 13:30:30 -187.689212 4.588899 BFGS: 149 13:30:30 -188.091029 3.606132 BFGS: 150 13:30:30 -188.394120 2.689202 BFGS: 151 13:30:30 -188.615291 1.724875 BFGS: 152 13:30:30 -188.753650 0.871315 BFGS: 153 13:30:30 -188.816596 0.537340 BFGS: 154 13:30:30 -188.822380 0.437376 BFGS: 155 13:30:30 -188.824380 0.162496 BFGS: 156 13:30:30 -188.824611 0.072844 BFGS: 157 13:30:30 -188.824668 0.011949 BFGS: 158 13:30:30 -188.824678 0.005981 BFGS: 159 13:30:30 -188.824681 0.002154 BFGS: 160 13:30:30 -188.824681 0.000610 BFGS: 161 13:30:30 -188.824681 0.000122 BFGS: 162 13:30:30 -188.824681 0.000050 BFGS: 163 13:30:30 -188.824681 0.000010 BFGS: 164 13:30:31 -188.824681 0.000002 BFGS: 165 13:30:31 -188.824681 0.000000 BFGS: 166 13:30:31 -188.824681 0.000000 BFGS: 167 13:30:31 -188.824681 0.000000 BFGS: 168 13:30:31 -188.824681 0.000000 Minimization converged after 168 steps. Maximum force component: 7.828864804200021e-09 eV/Angstrom Maximum stress component: 4.904531572361823e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.14679693 0.25 0.88661748] [0.35320307 0.75 0.38661748] [0.85320307 0.75 0.11338252] [0.64679693 0.25 0.61338252] [0.39963697 0.25 0.85373077] [0.10036303 0.75 0.35373077] [0.60036303 0.75 0.14626923] [0.89963697 0.25 0.64626923] [0.02408591 0.25 0.39825577] [0.47591409 0.75 0.89825577] [0.97591409 0.75 0.60174423] [0.52408591 0.25 0.10174423]] cellpar = Cell([[7.779842204827552, -9.166730773107178e-37, 0.0], [5.414364791371922e-35, 2.3509128447033456, 0.0], [0.0, 0.0, 3.4093754764412716]]) forces = [[-1.37232688e-09 3.70908647e-30 -1.66646769e-09] [ 1.37232688e-09 -3.70908647e-30 -1.66646769e-09] [ 1.37232688e-09 -3.70908647e-30 1.66646769e-09] [-1.37232688e-09 1.61696737e-46 1.66646769e-09] [ 2.46850099e-09 -2.90855308e-46 7.58189837e-10] [-2.46850099e-09 -7.41817294e-30 7.58189837e-10] [-2.46850099e-09 1.48363459e-29 -7.58189837e-10] [ 2.46850099e-09 7.41817294e-30 -7.58189837e-10] [-7.43956991e-10 7.41817294e-30 7.82886480e-09] [ 7.43956991e-10 1.48363459e-29 7.82886480e-09] [ 7.43956991e-10 -2.22545188e-29 -7.82886480e-09] [-7.43956991e-10 1.48363459e-29 -7.82886480e-09]] stress = [ 2.19195038e-10 -2.12057913e-10 4.90453157e-10 0.00000000e+00 0.00000000e+00 -5.47382213e-45] energy per atom = -15.735390057072053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0