element(s): ['Fe', 'P'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9346', '1.1539132', '0.55009525', '0.82972729', '0.62927186'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.82972729 0.62927186 0. ]] spacegroup = 58 cell = [[4.9346, 0, 0], [0, 5.6941, 0], [0, 0, 2.7145]] ========================================= Step Time Energy fmax BFGS: 0 16:46:22 -7.368338 7.221803 BFGS: 1 16:46:22 -9.054623 6.672344 BFGS: 2 16:46:23 -10.280587 6.138107 BFGS: 3 16:46:23 -11.229259 5.616934 BFGS: 4 16:46:23 -11.991418 5.108707 BFGS: 5 16:46:23 -12.620072 4.612546 BFGS: 6 16:46:23 -13.147522 4.129152 BFGS: 7 16:46:23 -13.593388 3.660636 BFGS: 8 16:46:23 -13.971287 3.209547 BFGS: 9 16:46:23 -14.291221 2.778688 BFGS: 10 16:46:23 -14.560871 2.371006 BFGS: 11 16:46:23 -14.786521 1.989403 BFGS: 12 16:46:23 -14.973619 1.636124 BFGS: 13 16:46:23 -15.126982 1.313162 BFGS: 14 16:46:23 -15.250998 1.025752 BFGS: 15 16:46:24 -15.349695 0.775191 BFGS: 16 16:46:24 -15.426903 0.571408 BFGS: 17 16:46:24 -15.486035 0.459049 BFGS: 18 16:46:24 -15.529921 0.359691 BFGS: 19 16:46:24 -15.560827 0.268361 BFGS: 20 16:46:24 -15.580677 0.273742 BFGS: 21 16:46:24 -15.591727 0.348774 BFGS: 22 16:46:24 -15.596655 0.358197 BFGS: 23 16:46:24 -15.607826 0.328886 BFGS: 24 16:46:24 -15.617912 0.245641 BFGS: 25 16:46:24 -15.623660 0.143138 BFGS: 26 16:46:24 -15.625717 0.137699 BFGS: 27 16:46:24 -15.628536 0.165040 BFGS: 28 16:46:24 -15.633197 0.177699 BFGS: 29 16:46:25 -15.639878 0.149926 BFGS: 30 16:46:25 -15.644429 0.075178 BFGS: 31 16:46:25 -15.645540 0.059569 BFGS: 32 16:46:25 -15.645890 0.052753 BFGS: 33 16:46:25 -15.646189 0.041667 BFGS: 34 16:46:25 -15.646618 0.021542 BFGS: 35 16:46:25 -15.646857 0.014009 BFGS: 36 16:46:25 -15.646911 0.007445 BFGS: 37 16:46:25 -15.646916 0.005662 BFGS: 38 16:46:25 -15.646918 0.006143 BFGS: 39 16:46:25 -15.646922 0.006672 BFGS: 40 16:46:25 -15.646930 0.006578 BFGS: 41 16:46:26 -15.646942 0.004795 BFGS: 42 16:46:26 -15.646951 0.002304 BFGS: 43 16:46:26 -15.646954 0.000609 BFGS: 44 16:46:26 -15.646954 0.000091 BFGS: 45 16:46:26 -15.646954 0.000008 BFGS: 46 16:46:26 -15.646954 0.000001 BFGS: 47 16:46:26 -15.646954 0.000000 BFGS: 48 16:46:26 -15.646954 0.000000 Minimization converged after 48 steps. Maximum force component: 2.444312100814694e-10 eV/Angstrom Maximum stress component: 4.276499582936713e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.69215180e-01 6.61178644e-01 0.00000000e+00] [2.30784820e-01 3.38821356e-01 3.74580918e-36] [7.30784820e-01 1.61178644e-01 5.00000000e-01] [2.69215180e-01 8.38821356e-01 5.00000000e-01]] cellpar = Cell([[5.697277109501557, 2.2402941412138168e-35, 0.0], [-1.299205953032567e-34, 5.964774800586841, 0.0], [0.0, 0.0, 3.197645066637336]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.62793791e-10 2.44431210e-10 0.00000000e+00] [-1.62793791e-10 -2.44431210e-10 0.00000000e+00] [-1.62793791e-10 2.44431210e-10 0.00000000e+00] [ 1.62793791e-10 -2.44431210e-10 0.00000000e+00]] stress = [ 4.27649958e-11 3.91031509e-11 2.36405676e-11 0.00000000e+00 0.00000000e+00 -7.25419223e-34] energy per atom = -2.6078256341804553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0