element(s): ['Fe', 'P'] AFLOW prototype label: AB_oP8_62_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.5253', '0.684723', '1.0915606', '0.99940693', '0.74876339', '0.74889182', '0.40797841'] Parameter values for parameter set 1: ['5.3671', '0.63397365', '1.1410259', '0.9932191', '0.81416694', '0.83122955', '0.43182403'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.99940693 0.25 0.74876339] [0.74889182 0.25 0.40797841]] spacegroup = 62 cell = [[5.5253, 0, 0], [0, 3.7833, 0], [0, 0, 6.0312]] ========================================= Step Time Energy fmax BFGS: 0 16:27:43 -32.610072 3.6803 BFGS: 1 16:27:43 -32.935243 3.6205 BFGS: 2 16:27:43 -33.251639 3.5501 BFGS: 3 16:27:43 -33.558525 3.4690 BFGS: 4 16:27:43 -33.855229 3.3779 BFGS: 5 16:27:43 -34.141148 3.2773 BFGS: 6 16:27:43 -34.415750 3.1680 BFGS: 7 16:27:43 -34.678567 3.0504 BFGS: 8 16:27:43 -34.929174 2.9253 BFGS: 9 16:27:43 -35.167166 2.7929 BFGS: 10 16:27:43 -35.392137 2.6534 BFGS: 11 16:27:43 -35.603661 2.5068 BFGS: 12 16:27:43 -35.801273 2.3529 BFGS: 13 16:27:43 -35.984464 2.1914 BFGS: 14 16:27:43 -36.152671 2.0218 BFGS: 15 16:27:43 -36.305284 1.8436 BFGS: 16 16:27:43 -36.441652 1.6564 BFGS: 17 16:27:43 -36.561092 1.4596 BFGS: 18 16:27:43 -36.662916 1.2529 BFGS: 19 16:27:43 -36.746463 1.0359 BFGS: 20 16:27:43 -36.811152 0.8088 BFGS: 21 16:27:43 -36.856585 0.5721 BFGS: 22 16:27:43 -36.882782 0.3272 BFGS: 23 16:27:43 -36.891090 0.2921 BFGS: 24 16:27:43 -36.892611 0.2889 BFGS: 25 16:27:43 -36.905823 0.1965 BFGS: 26 16:27:43 -36.911984 0.1166 BFGS: 27 16:27:43 -36.914612 0.1501 BFGS: 28 16:27:43 -36.918351 0.1646 BFGS: 29 16:27:43 -36.922324 0.1529 BFGS: 30 16:27:43 -36.925712 0.1037 BFGS: 31 16:27:43 -36.928611 0.0594 BFGS: 32 16:27:43 -36.929418 0.0193 BFGS: 33 16:27:43 -36.929454 0.0182 BFGS: 34 16:27:43 -36.929844 0.0343 BFGS: 35 16:27:43 -36.933700 0.1536 BFGS: 36 16:27:43 -36.952847 0.2653 BFGS: 37 16:27:43 -36.960043 0.2042 BFGS: 38 16:27:43 -36.976111 0.1696 BFGS: 39 16:27:43 -36.988440 0.1166 BFGS: 40 16:27:43 -36.993752 0.0731 BFGS: 41 16:27:43 -36.994240 0.0491 BFGS: 42 16:27:43 -36.994412 0.0572 BFGS: 43 16:27:43 -36.994841 0.0614 BFGS: 44 16:27:43 -36.995436 0.0556 BFGS: 45 16:27:43 -36.996095 0.0568 BFGS: 46 16:27:43 -36.996905 0.0514 BFGS: 47 16:27:43 -36.997337 0.0897 BFGS: 48 16:27:43 -36.998051 0.0551 BFGS: 49 16:27:43 -36.998480 0.0492 BFGS: 50 16:27:43 -36.999183 0.0471 BFGS: 51 16:27:43 -36.999441 0.0394 BFGS: 52 16:27:43 -36.999747 0.0269 BFGS: 53 16:27:43 -36.999954 0.0088 BFGS: 54 16:27:43 -36.999985 0.0027 BFGS: 55 16:27:43 -36.999988 0.0009 BFGS: 56 16:27:43 -36.999988 0.0002 BFGS: 57 16:27:43 -36.999988 0.0000 BFGS: 58 16:27:44 -36.999988 0.0000 BFGS: 59 16:27:44 -36.999988 0.0000 BFGS: 60 16:27:44 -36.999988 0.0000 Minimization converged after 60 steps. Maximum force component: 4.701507069944378e-09 eV/Angstrom Maximum stress component: 3.965824914527838e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.00489752 0.25 0.7317101 ] [0.49510248 0.75 0.2317101 ] [0.99510248 0.75 0.2682899 ] [0.50489752 0.25 0.7682899 ] [0.73353871 0.25 0.40958085] [0.76646129 0.75 0.90958085] [0.26646129 0.75 0.59041915] [0.23353871 0.25 0.09041915]] cellpar = Cell([[5.323171746192196, 1.478858561123576e-36, 0.0], [-1.0973605562205527e-35, 3.217999397980633, 0.0], [0.0, 0.0, 5.33211741848661]]) forces = [[-7.73917156e-10 6.34638480e-31 4.70150707e-09] [ 7.73917156e-10 6.34638480e-31 4.70150707e-09] [ 7.73917156e-10 6.34638480e-31 -4.70150707e-09] [-7.73917156e-10 -2.15006028e-46 -4.70150707e-09] [-3.23649206e-09 -6.34638480e-31 -2.64976078e-09] [ 3.23649206e-09 -3.17319240e-31 -2.64976078e-09] [ 3.23649206e-09 6.34638480e-31 2.64976078e-09] [-3.23649206e-09 6.34638480e-31 2.64976078e-09]] stress = [ 3.13109004e-10 -2.42998783e-10 -3.96582491e-10 0.00000000e+00 0.00000000e+00 1.37055354e-45] energy per atom = -4.624998526942137 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P'] representative atom coordinates = [[0.9932191 0.25 0.81416694] [0.83122955 0.25 0.43182403]] spacegroup = 62 cell = [[5.3671, 0, 0], [0, 3.4026, 0], [0, 0, 6.124]] ========================================= Step Time Energy fmax BFGS: 0 16:27:45 -34.291424 2.0354 BFGS: 1 16:27:45 -34.460181 1.9750 BFGS: 2 16:27:45 -34.734673 1.8648 BFGS: 3 16:27:45 -34.988032 1.7443 BFGS: 4 16:27:45 -35.218285 1.6115 BFGS: 5 16:27:45 -35.423489 1.4606 BFGS: 6 16:27:45 -35.601518 1.2825 BFGS: 7 16:27:45 -35.751485 1.0892 BFGS: 8 16:27:45 -35.872342 0.8812 BFGS: 9 16:27:45 -35.963067 0.6587 BFGS: 10 16:27:45 -36.023037 0.4220 BFGS: 11 16:27:45 -36.052850 0.2179 BFGS: 12 16:27:45 -36.059528 0.2148 BFGS: 13 16:27:45 -36.064939 0.2431 BFGS: 14 16:27:45 -36.072179 0.2169 BFGS: 15 16:27:45 -36.074897 0.1579 BFGS: 16 16:27:45 -36.076558 0.0992 BFGS: 17 16:27:45 -36.077597 0.0692 BFGS: 18 16:27:45 -36.078434 0.0512 BFGS: 19 16:27:45 -36.078944 0.0540 BFGS: 20 16:27:45 -36.079432 0.0504 BFGS: 21 16:27:45 -36.079969 0.0391 BFGS: 22 16:27:45 -36.080366 0.0327 BFGS: 23 16:27:45 -36.080506 0.0222 BFGS: 24 16:27:45 -36.080542 0.0207 BFGS: 25 16:27:45 -36.080569 0.0210 BFGS: 26 16:27:45 -36.080605 0.0181 BFGS: 27 16:27:45 -36.080635 0.0120 BFGS: 28 16:27:45 -36.080654 0.0093 BFGS: 29 16:27:45 -36.080669 0.0106 BFGS: 30 16:27:45 -36.080693 0.0135 BFGS: 31 16:27:45 -36.080727 0.0136 BFGS: 32 16:27:45 -36.080757 0.0086 BFGS: 33 16:27:45 -36.080768 0.0028 BFGS: 34 16:27:45 -36.080769 0.0009 BFGS: 35 16:27:45 -36.080769 0.0009 BFGS: 36 16:27:45 -36.080769 0.0007 BFGS: 37 16:27:45 -36.080769 0.0004 BFGS: 38 16:27:45 -36.080769 0.0001 BFGS: 39 16:27:45 -36.080769 0.0000 BFGS: 40 16:27:45 -36.080769 0.0000 BFGS: 41 16:27:45 -36.080769 0.0000 BFGS: 42 16:27:45 -36.080769 0.0000 BFGS: 43 16:27:45 -36.080769 0.0000 Minimization converged after 43 steps. Maximum force component: 6.246278044493361e-10 eV/Angstrom Maximum stress component: 1.3519964278901602e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P'] basis = [[0.97838877 0.25 0.81907286] [0.52161123 0.75 0.31907286] [0.02161123 0.75 0.18092714] [0.47838877 0.25 0.68092714] [0.82458177 0.25 0.42595759] [0.67541823 0.75 0.92595759] [0.17541823 0.75 0.57404241] [0.32458177 0.25 0.07404241]] cellpar = Cell([[5.10538537236231, -9.873345239513766e-36, 0.0], [-2.722045327939436e-37, 3.154806519706653, 0.0], [0.0, 0.0, 5.713079436899138]]) forces = [[-6.24087095e-10 -3.11087941e-31 1.01506193e-10] [ 6.24087095e-10 3.11087941e-31 1.01506193e-10] [ 6.24087095e-10 3.11087941e-31 -1.01506193e-10] [-6.24087095e-10 1.20692698e-45 -1.01506193e-10] [-3.32364177e-10 1.55543970e-31 -6.24627804e-10] [ 3.32364177e-10 -6.42761717e-46 -6.24627804e-10] [ 3.32364177e-10 -6.42761717e-46 6.24627804e-10] [-3.32364177e-10 6.42761717e-46 6.24627804e-10]] stress = [-7.93045946e-11 2.55159285e-11 -1.35199643e-10 0.00000000e+00 0.00000000e+00 -7.68326106e-48] energy per atom = -4.510096180432223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1