element(s): ['Mn'] AFLOW prototype label: A_cP20_213_cd Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2837', '0.060019627', '0.20228336'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn'] representative atom coordinates = [[0.06001963 0.06001963 0.06001963] [0.125 0.20228336 0.45228336]] spacegroup = 213 cell = [[7.2837, 0, 0], [0, 7.2837, 0], [0, 0, 7.2837]] ========================================= Step Time Energy fmax BFGS: 0 14:17:45 -65.458438 15.8115 BFGS: 1 14:17:45 -67.903443 15.8418 BFGS: 2 14:17:45 -70.365804 15.8612 BFGS: 3 14:17:45 -72.871509 15.8680 BFGS: 4 14:17:45 -75.451053 15.8590 BFGS: 5 14:17:45 -77.811523 15.8573 BFGS: 6 14:17:45 -80.205031 15.8434 BFGS: 7 14:17:45 -82.616512 15.8208 BFGS: 8 14:17:45 -85.020706 15.7902 BFGS: 9 14:17:45 -87.414320 15.7527 BFGS: 10 14:17:45 -89.796142 15.7079 BFGS: 11 14:17:45 -92.165547 15.6567 BFGS: 12 14:17:45 -94.521930 15.5980 BFGS: 13 14:17:45 -96.864971 15.5333 BFGS: 14 14:17:45 -99.194268 15.4615 BFGS: 15 14:17:45 -101.509659 15.3825 BFGS: 16 14:17:45 -103.810861 15.2961 BFGS: 17 14:17:45 -106.097661 15.2027 BFGS: 18 14:17:45 -108.369629 15.1012 BFGS: 19 14:17:45 -110.626426 14.9921 BFGS: 20 14:17:45 -112.867451 14.8740 BFGS: 21 14:17:45 -115.092078 14.7477 BFGS: 22 14:17:45 -117.299446 14.6117 BFGS: 23 14:17:45 -119.488528 14.4672 BFGS: 24 14:17:45 -121.658186 14.3118 BFGS: 25 14:17:45 -123.807120 14.1470 BFGS: 26 14:17:45 -125.933874 13.9720 BFGS: 27 14:17:45 -128.036727 13.7864 BFGS: 28 14:17:45 -130.114055 13.5907 BFGS: 29 14:17:45 -132.163929 13.3840 BFGS: 30 14:17:45 -134.184505 13.1666 BFGS: 31 14:17:45 -136.173790 12.9394 BFGS: 32 14:17:45 -138.129831 12.7008 BFGS: 33 14:17:45 -140.050687 12.4527 BFGS: 34 14:17:45 -141.934440 12.1953 BFGS: 35 14:17:45 -143.779202 11.9279 BFGS: 36 14:17:45 -145.583247 11.6514 BFGS: 37 14:17:45 -147.344935 11.3665 BFGS: 38 14:17:45 -149.062622 11.0727 BFGS: 39 14:17:45 -150.734906 10.7713 BFGS: 40 14:17:45 -152.360406 10.4621 BFGS: 41 14:17:45 -153.937883 10.1458 BFGS: 42 14:17:45 -155.466134 9.8227 BFGS: 43 14:17:45 -156.944011 9.4928 BFGS: 44 14:17:45 -158.370552 9.1571 BFGS: 45 14:17:45 -159.744685 8.8154 BFGS: 46 14:17:45 -161.065357 8.4668 BFGS: 47 14:17:45 -162.331682 8.1121 BFGS: 48 14:17:45 -163.542540 7.7528 BFGS: 49 14:17:45 -164.696900 7.3894 BFGS: 50 14:17:45 -165.793550 7.0195 BFGS: 51 14:17:45 -166.831409 6.6443 BFGS: 52 14:17:45 -167.809250 6.2659 BFGS: 53 14:17:45 -168.725889 5.8803 BFGS: 54 14:17:45 -169.580153 5.4931 BFGS: 55 14:17:45 -170.370998 5.0967 BFGS: 56 14:17:45 -171.097872 4.7020 BFGS: 57 14:17:45 -171.760634 4.3011 BFGS: 58 14:17:45 -172.360161 3.9002 BFGS: 59 14:17:45 -172.898453 3.5001 BFGS: 60 14:17:45 -173.379141 3.1061 BFGS: 61 14:17:45 -173.807241 2.7130 BFGS: 62 14:17:45 -174.189643 2.3344 BFGS: 63 14:17:45 -174.532847 1.9643 BFGS: 64 14:17:45 -174.843850 1.6032 BFGS: 65 14:17:45 -175.129011 1.2558 BFGS: 66 14:17:45 -175.392507 1.2485 BFGS: 67 14:17:45 -175.639222 1.2739 BFGS: 68 14:17:45 -175.871771 1.2809 BFGS: 69 14:17:45 -176.093128 1.2651 BFGS: 70 14:17:45 -176.303453 1.2234 BFGS: 71 14:17:45 -176.502474 1.1506 BFGS: 72 14:17:45 -176.690091 1.0367 BFGS: 73 14:17:45 -176.864204 1.2587 BFGS: 74 14:17:45 -177.020072 1.5260 BFGS: 75 14:17:45 -177.145854 1.4863 BFGS: 76 14:17:45 -177.397190 1.0585 BFGS: 77 14:17:45 -177.511893 0.5987 BFGS: 78 14:17:45 -177.550361 0.2011 BFGS: 79 14:17:45 -177.553288 0.2136 BFGS: 80 14:17:45 -177.555319 0.2321 BFGS: 81 14:17:45 -177.555714 0.2350 BFGS: 82 14:17:45 -177.557234 0.2450 BFGS: 83 14:17:45 -177.558894 0.2494 BFGS: 84 14:17:46 -177.565205 0.2534 BFGS: 85 14:17:46 -177.577591 0.2427 BFGS: 86 14:17:46 -177.601206 0.1900 BFGS: 87 14:17:46 -177.626278 0.1456 BFGS: 88 14:17:46 -177.641392 0.0643 BFGS: 89 14:17:46 -177.644448 0.0070 BFGS: 90 14:17:46 -177.644525 0.0008 BFGS: 91 14:17:46 -177.644525 0.0001 BFGS: 92 14:17:46 -177.644525 0.0000 BFGS: 93 14:17:46 -177.644525 0.0000 BFGS: 94 14:17:46 -177.644525 0.0000 Minimization converged after 94 steps. Maximum force component: 8.116119486462777e-09 eV/Angstrom Maximum stress component: 3.1381430295770955e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[0.06196511 0.06196511 0.06196511] [0.43803489 0.93803489 0.56196511] [0.93803489 0.56196511 0.43803489] [0.56196511 0.43803489 0.93803489] [0.81196511 0.31196511 0.18803489] [0.68803489 0.68803489 0.68803489] [0.31196511 0.18803489 0.81196511] [0.18803489 0.81196511 0.31196511] [0.125 0.21158819 0.46158819] [0.375 0.78841181 0.96158819] [0.875 0.71158819 0.03841181] [0.625 0.28841181 0.53841181] [0.46158819 0.125 0.21158819] [0.96158819 0.375 0.78841181] [0.03841181 0.875 0.71158819] [0.53841181 0.625 0.28841181] [0.21158819 0.46158819 0.125 ] [0.78841181 0.96158819 0.375 ] [0.71158819 0.03841181 0.875 ] [0.28841181 0.53841181 0.625 ]] cellpar = Cell([[6.001539620576538, -1.2777648810101326e-32, -7.19365533343327e-35], [-6.272238485902773e-33, 6.001539620576538, -3.0740689127041205e-18], [1.1815317651359913e-34, -3.0740689127041193e-18, 6.001539620576538]]) forces = [[-5.97018508e-09 -5.97018508e-09 -5.97018508e-09] [ 5.97018508e-09 5.97018508e-09 -5.97018508e-09] [ 5.97018508e-09 -5.97018508e-09 5.97018508e-09] [-5.97018508e-09 5.97018508e-09 5.97018508e-09] [-5.97018508e-09 -5.97018508e-09 5.97018508e-09] [ 5.97018508e-09 5.97018508e-09 5.97018508e-09] [-5.97018508e-09 5.97018508e-09 -5.97018508e-09] [ 5.97018508e-09 -5.97018508e-09 -5.97018508e-09] [-8.32241306e-42 8.11611949e-09 8.11611949e-09] [-9.86329162e-32 -8.11611949e-09 8.11611949e-09] [-8.64197949e-42 8.11611949e-09 -8.11611949e-09] [ 2.46582291e-32 -8.11611949e-09 -8.11611949e-09] [ 8.11611949e-09 -4.15708639e-27 8.11611949e-09] [ 8.11611949e-09 4.15718502e-27 -8.11611949e-09] [-8.11611949e-09 -4.15729598e-27 8.11611949e-09] [-8.11611949e-09 4.15728365e-27 -8.11611949e-09] [ 8.11611949e-09 8.11611949e-09 -4.15726516e-27] [-8.11611949e-09 8.11611949e-09 -4.15718502e-27] [ 8.11611949e-09 -8.11611949e-09 4.15708639e-27] [-8.11611949e-09 -8.11611949e-09 4.15708639e-27]] stress = [-3.13814303e-10 -3.13814303e-10 -3.13814303e-10 -2.23470008e-28 -4.56282530e-34 1.93494451e-52] energy per atom = -8.882382287377348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0