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 12:59:31 -65.458438 15.811536 BFGS: 1 12:59:31 -67.903443 15.841806 BFGS: 2 12:59:31 -70.365804 15.861191 BFGS: 3 12:59:31 -72.871509 15.868010 BFGS: 4 12:59:31 -75.451053 15.859045 BFGS: 5 12:59:32 -77.811523 15.857271 BFGS: 6 12:59:32 -80.205031 15.843448 BFGS: 7 12:59:32 -82.616512 15.820819 BFGS: 8 12:59:32 -85.020706 15.790238 BFGS: 9 12:59:32 -87.414320 15.752730 BFGS: 10 12:59:32 -89.796142 15.707919 BFGS: 11 12:59:32 -92.165547 15.656655 BFGS: 12 12:59:32 -94.521930 15.597986 BFGS: 13 12:59:32 -96.864971 15.533275 BFGS: 14 12:59:33 -99.194268 15.461451 BFGS: 15 12:59:33 -101.509659 15.382485 BFGS: 16 12:59:33 -103.810861 15.296087 BFGS: 17 12:59:33 -106.097661 15.202671 BFGS: 18 12:59:33 -108.369629 15.101202 BFGS: 19 12:59:33 -110.626426 14.992062 BFGS: 20 12:59:33 -112.867451 14.874024 BFGS: 21 12:59:33 -115.092078 14.747697 BFGS: 22 12:59:33 -117.299446 14.611707 BFGS: 23 12:59:33 -119.488528 14.467241 BFGS: 24 12:59:33 -121.658186 14.311808 BFGS: 25 12:59:34 -123.807120 14.146971 BFGS: 26 12:59:34 -125.933874 13.971957 BFGS: 27 12:59:34 -128.036727 13.786357 BFGS: 28 12:59:34 -130.114055 13.590680 BFGS: 29 12:59:34 -132.163929 13.384004 BFGS: 30 12:59:34 -134.184505 13.166620 BFGS: 31 12:59:34 -136.173790 12.939410 BFGS: 32 12:59:34 -138.129831 12.700837 BFGS: 33 12:59:34 -140.050687 12.452713 BFGS: 34 12:59:35 -141.934440 12.195342 BFGS: 35 12:59:35 -143.779202 11.927930 BFGS: 36 12:59:35 -145.583247 11.651396 BFGS: 37 12:59:35 -147.344935 11.366479 BFGS: 38 12:59:35 -149.062622 11.072739 BFGS: 39 12:59:35 -150.734906 10.771328 BFGS: 40 12:59:35 -152.360406 10.462093 BFGS: 41 12:59:35 -153.937883 10.145817 BFGS: 42 12:59:35 -155.466134 9.822659 BFGS: 43 12:59:36 -156.944011 9.492805 BFGS: 44 12:59:36 -158.370552 9.157089 BFGS: 45 12:59:36 -159.744685 8.815372 BFGS: 46 12:59:36 -161.065357 8.466821 BFGS: 47 12:59:36 -162.331682 8.112140 BFGS: 48 12:59:36 -163.542540 7.752838 BFGS: 49 12:59:36 -164.696900 7.389410 BFGS: 50 12:59:36 -165.793550 7.019500 BFGS: 51 12:59:36 -166.831409 6.644299 BFGS: 52 12:59:37 -167.809250 6.265876 BFGS: 53 12:59:37 -168.725889 5.880301 BFGS: 54 12:59:37 -169.580153 5.493110 BFGS: 55 12:59:37 -170.370998 5.096725 BFGS: 56 12:59:37 -171.097872 4.702008 BFGS: 57 12:59:37 -171.760634 4.301094 BFGS: 58 12:59:37 -172.360161 3.900165 BFGS: 59 12:59:37 -172.898453 3.500109 BFGS: 60 12:59:37 -173.379141 3.106111 BFGS: 61 12:59:37 -173.807241 2.712984 BFGS: 62 12:59:38 -174.189643 2.334355 BFGS: 63 12:59:38 -174.532847 1.964261 BFGS: 64 12:59:38 -174.843850 1.603194 BFGS: 65 12:59:38 -175.129011 1.255823 BFGS: 66 12:59:38 -175.392507 1.248477 BFGS: 67 12:59:38 -175.639222 1.273950 BFGS: 68 12:59:38 -175.871771 1.280876 BFGS: 69 12:59:38 -176.093128 1.265075 BFGS: 70 12:59:38 -176.303453 1.223436 BFGS: 71 12:59:38 -176.502474 1.150614 BFGS: 72 12:59:39 -176.690091 1.036652 BFGS: 73 12:59:39 -176.864204 1.258715 BFGS: 74 12:59:39 -177.020072 1.526037 BFGS: 75 12:59:39 -177.145854 1.486298 BFGS: 76 12:59:39 -177.397190 1.058512 BFGS: 77 12:59:39 -177.511893 0.598652 BFGS: 78 12:59:39 -177.550361 0.201064 BFGS: 79 12:59:39 -177.553288 0.213584 BFGS: 80 12:59:39 -177.555319 0.232057 BFGS: 81 12:59:40 -177.555714 0.235026 BFGS: 82 12:59:40 -177.557234 0.244971 BFGS: 83 12:59:40 -177.558894 0.249412 BFGS: 84 12:59:40 -177.565205 0.253374 BFGS: 85 12:59:40 -177.577591 0.242702 BFGS: 86 12:59:40 -177.601206 0.189969 BFGS: 87 12:59:40 -177.626278 0.145632 BFGS: 88 12:59:40 -177.641392 0.064282 BFGS: 89 12:59:40 -177.644448 0.006977 BFGS: 90 12:59:41 -177.644525 0.000810 BFGS: 91 12:59:41 -177.644525 0.000140 BFGS: 92 12:59:41 -177.644525 0.000012 BFGS: 93 12:59:41 -177.644525 0.000000 BFGS: 94 12:59:41 -177.644525 0.000000 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