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 16:37:51 -65.458438 15.811536 BFGS: 1 16:37:51 -67.903443 15.841806 BFGS: 2 16:37:51 -70.365804 15.861191 BFGS: 3 16:37:51 -72.871509 15.868010 BFGS: 4 16:37:51 -75.451053 15.859045 BFGS: 5 16:37:51 -77.811523 15.857271 BFGS: 6 16:37:51 -80.205031 15.843448 BFGS: 7 16:37:51 -82.616512 15.820819 BFGS: 8 16:37:51 -85.020706 15.790238 BFGS: 9 16:37:51 -87.414320 15.752730 BFGS: 10 16:37:51 -89.796142 15.707919 BFGS: 11 16:37:51 -92.165547 15.656655 BFGS: 12 16:37:51 -94.521930 15.597986 BFGS: 13 16:37:51 -96.864971 15.533275 BFGS: 14 16:37:51 -99.194268 15.461451 BFGS: 15 16:37:51 -101.509659 15.382485 BFGS: 16 16:37:51 -103.810861 15.296087 BFGS: 17 16:37:51 -106.097661 15.202671 BFGS: 18 16:37:51 -108.369629 15.101202 BFGS: 19 16:37:51 -110.626426 14.992062 BFGS: 20 16:37:51 -112.867451 14.874024 BFGS: 21 16:37:51 -115.092078 14.747697 BFGS: 22 16:37:51 -117.299446 14.611707 BFGS: 23 16:37:51 -119.488528 14.467241 BFGS: 24 16:37:51 -121.658186 14.311808 BFGS: 25 16:37:51 -123.807120 14.146971 BFGS: 26 16:37:51 -125.933874 13.971957 BFGS: 27 16:37:51 -128.036727 13.786357 BFGS: 28 16:37:51 -130.114055 13.590680 BFGS: 29 16:37:51 -132.163929 13.384004 BFGS: 30 16:37:51 -134.184505 13.166620 BFGS: 31 16:37:51 -136.173790 12.939410 BFGS: 32 16:37:51 -138.129831 12.700837 BFGS: 33 16:37:51 -140.050687 12.452713 BFGS: 34 16:37:51 -141.934440 12.195342 BFGS: 35 16:37:51 -143.779202 11.927930 BFGS: 36 16:37:51 -145.583247 11.651396 BFGS: 37 16:37:51 -147.344935 11.366479 BFGS: 38 16:37:51 -149.062622 11.072739 BFGS: 39 16:37:51 -150.734906 10.771328 BFGS: 40 16:37:51 -152.360406 10.462093 BFGS: 41 16:37:51 -153.937883 10.145817 BFGS: 42 16:37:51 -155.466134 9.822659 BFGS: 43 16:37:51 -156.944011 9.492805 BFGS: 44 16:37:51 -158.370552 9.157089 BFGS: 45 16:37:51 -159.744685 8.815372 BFGS: 46 16:37:51 -161.065357 8.466821 BFGS: 47 16:37:51 -162.331682 8.112140 BFGS: 48 16:37:51 -163.542540 7.752838 BFGS: 49 16:37:51 -164.696900 7.389410 BFGS: 50 16:37:51 -165.793550 7.019500 BFGS: 51 16:37:51 -166.831409 6.644299 BFGS: 52 16:37:51 -167.809250 6.265876 BFGS: 53 16:37:51 -168.725889 5.880301 BFGS: 54 16:37:51 -169.580153 5.493110 BFGS: 55 16:37:51 -170.370998 5.096725 BFGS: 56 16:37:51 -171.097872 4.702008 BFGS: 57 16:37:51 -171.760634 4.301094 BFGS: 58 16:37:51 -172.360161 3.900165 BFGS: 59 16:37:51 -172.898453 3.500109 BFGS: 60 16:37:51 -173.379141 3.106111 BFGS: 61 16:37:51 -173.807241 2.712984 BFGS: 62 16:37:51 -174.189643 2.334355 BFGS: 63 16:37:51 -174.532847 1.964261 BFGS: 64 16:37:51 -174.843850 1.603194 BFGS: 65 16:37:51 -175.129011 1.255823 BFGS: 66 16:37:51 -175.392507 1.248477 BFGS: 67 16:37:51 -175.639222 1.273950 BFGS: 68 16:37:51 -175.871771 1.280876 BFGS: 69 16:37:51 -176.093128 1.265075 BFGS: 70 16:37:51 -176.303453 1.223436 BFGS: 71 16:37:51 -176.502474 1.150614 BFGS: 72 16:37:51 -176.690091 1.036652 BFGS: 73 16:37:51 -176.864204 1.258715 BFGS: 74 16:37:51 -177.020072 1.526037 BFGS: 75 16:37:51 -177.145854 1.486298 BFGS: 76 16:37:51 -177.397190 1.058512 BFGS: 77 16:37:51 -177.511893 0.598652 BFGS: 78 16:37:51 -177.550361 0.201064 BFGS: 79 16:37:51 -177.553288 0.213584 BFGS: 80 16:37:51 -177.555319 0.232057 BFGS: 81 16:37:51 -177.555714 0.235026 BFGS: 82 16:37:51 -177.557234 0.244971 BFGS: 83 16:37:51 -177.558894 0.249412 BFGS: 84 16:37:51 -177.565205 0.253374 BFGS: 85 16:37:51 -177.577591 0.242702 BFGS: 86 16:37:51 -177.601206 0.189969 BFGS: 87 16:37:51 -177.626278 0.145632 BFGS: 88 16:37:51 -177.641392 0.064282 BFGS: 89 16:37:52 -177.644448 0.006977 BFGS: 90 16:37:52 -177.644525 0.000810 BFGS: 91 16:37:52 -177.644525 0.000140 BFGS: 92 16:37:52 -177.644525 0.000012 BFGS: 93 16:37:52 -177.644525 0.000000 BFGS: 94 16:37:52 -177.644525 0.000000 Minimization converged after 94 steps. Maximum force component: 8.116122021124309e-09 eV/Angstrom Maximum stress component: 3.138141368947873e-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, -1.156844358656728e-32, -4.550926943383161e-34], [-7.93572054439963e-33, 6.001539620576538, -3.514118070347443e-18], [3.1155991828858757e-34, -3.51411807034744e-18, 6.001539620576538]]) forces = [[-5.97019112e-09 -5.97019112e-09 -5.97019112e-09] [ 5.97019112e-09 5.97019112e-09 -5.97019112e-09] [ 5.97019112e-09 -5.97019112e-09 5.97019112e-09] [-5.97019112e-09 5.97019112e-09 5.97019112e-09] [-5.97019112e-09 -5.97019112e-09 5.97019112e-09] [ 5.97019112e-09 5.97019112e-09 5.97019112e-09] [-5.97019112e-09 5.97019112e-09 -5.97019112e-09] [ 5.97019112e-09 -5.97019112e-09 -5.97019112e-09] [-1.03104573e-41 8.11612202e-09 8.11612202e-09] [-3.69873436e-32 -8.11612202e-09 8.11612202e-09] [ 9.86329162e-32 8.11612202e-09 -8.11612202e-09] [-3.69873436e-32 -8.11612202e-09 -8.11612202e-09] [ 8.11612202e-09 -4.75218992e-27 8.11612202e-09] [ 8.11612202e-09 4.75228239e-27 -8.11612202e-09] [-8.11612202e-09 -4.75228239e-27 8.11612202e-09] [-8.11612202e-09 4.75218376e-27 -8.11612202e-09] [ 8.11612202e-09 8.11612202e-09 -4.75245500e-27] [-8.11612202e-09 8.11612202e-09 -4.75228239e-27] [ 8.11612202e-09 -8.11612202e-09 4.75233171e-27] [-8.11612202e-09 -8.11612202e-09 4.75203581e-27]] stress = [-3.13814137e-10 -3.13814137e-10 -3.13814137e-10 -1.07689630e-27 4.56282530e-34 8.20949293e-52] energy per atom = -8.882382287377343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0