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 13:41:55 -7.368338 7.2218 BFGS: 1 13:41:55 -9.054623 6.6723 BFGS: 2 13:41:55 -10.280587 6.1381 BFGS: 3 13:41:55 -11.229259 5.6169 BFGS: 4 13:41:55 -11.991418 5.1087 BFGS: 5 13:41:55 -12.620072 4.6125 BFGS: 6 13:41:55 -13.147522 4.1292 BFGS: 7 13:41:55 -13.593388 3.6606 BFGS: 8 13:41:55 -13.971287 3.2095 BFGS: 9 13:41:55 -14.291221 2.7787 BFGS: 10 13:41:55 -14.560871 2.3710 BFGS: 11 13:41:55 -14.786521 1.9894 BFGS: 12 13:41:55 -14.973619 1.6361 BFGS: 13 13:41:55 -15.126982 1.3132 BFGS: 14 13:41:55 -15.250998 1.0258 BFGS: 15 13:41:55 -15.349695 0.7752 BFGS: 16 13:41:55 -15.426903 0.5714 BFGS: 17 13:41:55 -15.486035 0.4590 BFGS: 18 13:41:55 -15.529921 0.3597 BFGS: 19 13:41:55 -15.560827 0.2684 BFGS: 20 13:41:55 -15.580677 0.2737 BFGS: 21 13:41:55 -15.591727 0.3488 BFGS: 22 13:41:55 -15.596655 0.3582 BFGS: 23 13:41:55 -15.607826 0.3289 BFGS: 24 13:41:55 -15.617912 0.2456 BFGS: 25 13:41:55 -15.623660 0.1431 BFGS: 26 13:41:55 -15.625717 0.1377 BFGS: 27 13:41:55 -15.628536 0.1650 BFGS: 28 13:41:55 -15.633197 0.1777 BFGS: 29 13:41:55 -15.639878 0.1499 BFGS: 30 13:41:55 -15.644429 0.0752 BFGS: 31 13:41:55 -15.645540 0.0596 BFGS: 32 13:41:55 -15.645890 0.0528 BFGS: 33 13:41:55 -15.646189 0.0417 BFGS: 34 13:41:55 -15.646618 0.0215 BFGS: 35 13:41:55 -15.646857 0.0140 BFGS: 36 13:41:55 -15.646911 0.0074 BFGS: 37 13:41:55 -15.646916 0.0057 BFGS: 38 13:41:55 -15.646918 0.0061 BFGS: 39 13:41:55 -15.646922 0.0067 BFGS: 40 13:41:55 -15.646930 0.0066 BFGS: 41 13:41:55 -15.646942 0.0048 BFGS: 42 13:41:55 -15.646951 0.0023 BFGS: 43 13:41:55 -15.646954 0.0006 BFGS: 44 13:41:55 -15.646954 0.0001 BFGS: 45 13:41:55 -15.646954 0.0000 BFGS: 46 13:41:55 -15.646954 0.0000 BFGS: 47 13:41:55 -15.646954 0.0000 BFGS: 48 13:41:55 -15.646954 0.0000 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