element(s): ['Fe', 'P'] AFLOW prototype label: AB4_oC20_20_a_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.295', '0.48907237', '0.54206897', '0.8270546', '0.318953', '0.3195738', '0.6130011', '0.4830168', '0.78953358', '0.94826365'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'P', 'P'] representative atom coordinates = [[0.8270546 0. 0. ] [0.318953 0.3195738 0.6130011 ] [0.4830168 0.78953358 0.94826365]] spacegroup = 20 cell = [[10.295, 0, 0], [0, 5.035, 0], [0, 0, 5.5806]] ========================================= Step Time Energy fmax BFGS: 0 09:22:36 -72.915166 2.3831 BFGS: 1 09:22:36 -73.800763 1.7684 BFGS: 2 09:22:36 -74.738275 1.0660 BFGS: 3 09:22:36 -75.342029 0.9048 BFGS: 4 09:22:36 -75.663587 0.6845 BFGS: 5 09:22:36 -75.773661 0.6043 BFGS: 6 09:22:36 -75.887118 0.4704 BFGS: 7 09:22:36 -75.970231 0.5597 BFGS: 8 09:22:36 -76.042665 0.4421 BFGS: 9 09:22:36 -76.097926 0.2731 BFGS: 10 09:22:36 -76.115157 0.2671 BFGS: 11 09:22:36 -76.146342 0.2194 BFGS: 12 09:22:36 -76.161034 0.2471 BFGS: 13 09:22:36 -76.187573 0.2493 BFGS: 14 09:22:36 -76.205004 0.2916 BFGS: 15 09:22:36 -76.238800 0.3478 BFGS: 16 09:22:36 -76.261470 0.3457 BFGS: 17 09:22:36 -76.297766 0.3653 BFGS: 18 09:22:36 -76.330597 0.2542 BFGS: 19 09:22:36 -76.358546 0.2231 BFGS: 20 09:22:36 -76.363599 0.2252 BFGS: 21 09:22:36 -76.376402 0.2098 BFGS: 22 09:22:36 -76.391459 0.1694 BFGS: 23 09:22:36 -76.391959 0.2129 BFGS: 24 09:22:36 -76.402171 0.1377 BFGS: 25 09:22:36 -76.405300 0.1493 BFGS: 26 09:22:36 -76.410912 0.1654 BFGS: 27 09:22:36 -76.420286 0.1780 BFGS: 28 09:22:36 -76.429271 0.1807 BFGS: 29 09:22:36 -76.438205 0.1879 BFGS: 30 09:22:36 -76.447038 0.1907 BFGS: 31 09:22:36 -76.455743 0.1901 BFGS: 32 09:22:36 -76.464356 0.1868 BFGS: 33 09:22:36 -76.472912 0.1813 BFGS: 34 09:22:36 -76.481407 0.1896 BFGS: 35 09:22:36 -76.489801 0.1928 BFGS: 36 09:22:36 -76.498018 0.1907 BFGS: 37 09:22:36 -76.505951 0.1835 BFGS: 38 09:22:36 -76.513465 0.1715 BFGS: 39 09:22:36 -76.520403 0.1548 BFGS: 40 09:22:36 -76.526577 0.1331 BFGS: 41 09:22:36 -76.531699 0.1056 BFGS: 42 09:22:36 -76.535429 0.0697 BFGS: 43 09:22:36 -76.537199 0.0568 BFGS: 44 09:22:36 -76.537489 0.0519 BFGS: 45 09:22:36 -76.538022 0.0442 BFGS: 46 09:22:36 -76.538172 0.0413 BFGS: 47 09:22:36 -76.538945 0.0304 BFGS: 48 09:22:36 -76.539524 0.0238 BFGS: 49 09:22:36 -76.539911 0.0127 BFGS: 50 09:22:36 -76.540001 0.0041 BFGS: 51 09:22:36 -76.540013 0.0010 BFGS: 52 09:22:36 -76.540014 0.0009 BFGS: 53 09:22:36 -76.540014 0.0009 BFGS: 54 09:22:36 -76.540014 0.0008 BFGS: 55 09:22:36 -76.540014 0.0008 BFGS: 56 09:22:36 -76.540014 0.0007 BFGS: 57 09:22:36 -76.540014 0.0007 BFGS: 58 09:22:36 -76.540014 0.0007 BFGS: 59 09:22:36 -76.540015 0.0009 BFGS: 60 09:22:36 -76.540015 0.0009 BFGS: 61 09:22:36 -76.540016 0.0005 BFGS: 62 09:22:36 -76.540016 0.0001 BFGS: 63 09:22:36 -76.540016 0.0000 BFGS: 64 09:22:36 -76.540016 0.0000 BFGS: 65 09:22:36 -76.540016 0.0000 BFGS: 66 09:22:36 -76.540016 0.0000 BFGS: 67 09:22:36 -76.540016 0.0000 BFGS: 68 09:22:36 -76.540016 0.0000 Minimization converged after 68 steps. Maximum force component: 3.730656578798675e-09 eV/Angstrom Maximum stress component: 1.5568328990519088e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[7.90891504e-01 0.00000000e+00 0.00000000e+00] [2.09108496e-01 1.92998494e-34 5.00000000e-01] [2.90891504e-01 5.00000000e-01 9.85907621e-34] [7.09108496e-01 5.00000000e-01 5.00000000e-01] [3.32766728e-01 3.03340532e-01 6.42947472e-01] [6.67233272e-01 6.96659468e-01 1.42947472e-01] [6.67233272e-01 3.03340532e-01 8.57052528e-01] [3.32766728e-01 6.96659468e-01 3.57052528e-01] [8.32766728e-01 8.03340532e-01 6.42947472e-01] [1.67233272e-01 1.96659468e-01 1.42947472e-01] [1.67233272e-01 8.03340532e-01 8.57052528e-01] [8.32766728e-01 1.96659468e-01 3.57052528e-01] [4.61813656e-01 7.53403338e-01 9.68564566e-01] [5.38186344e-01 2.46596662e-01 4.68564566e-01] [5.38186344e-01 7.53403338e-01 5.31435434e-01] [4.61813656e-01 2.46596662e-01 3.14354342e-02] [9.61813656e-01 2.53403338e-01 9.68564566e-01] [3.81863443e-02 7.46596662e-01 4.68564566e-01] [3.81863443e-02 2.53403338e-01 5.31435434e-01] [9.61813656e-01 7.46596662e-01 3.14354342e-02]] cellpar = Cell([10.991204726961698, 4.947256111225574, 5.3495885008236055]) forces = [[ 3.73065658e-09 -6.09796396e-32 0.00000000e+00] [-3.73065658e-09 0.00000000e+00 0.00000000e+00] [ 3.73065658e-09 0.00000000e+00 0.00000000e+00] [-3.73065658e-09 0.00000000e+00 0.00000000e+00] [-1.20366853e-09 -4.71448964e-10 1.15590864e-09] [ 1.20366853e-09 4.71448964e-10 1.15590864e-09] [ 1.20366853e-09 -4.71448964e-10 -1.15590864e-09] [-1.20366853e-09 4.71448964e-10 -1.15590864e-09] [-1.20366853e-09 -4.71448964e-10 1.15590864e-09] [ 1.20366853e-09 4.71448964e-10 1.15590864e-09] [ 1.20366853e-09 -4.71448964e-10 -1.15590864e-09] [-1.20366853e-09 4.71448964e-10 -1.15590864e-09] [-6.76506141e-10 -1.51784935e-09 -1.12099207e-10] [ 6.76506141e-10 1.51784935e-09 -1.12099207e-10] [ 6.76506141e-10 -1.51784935e-09 1.12099207e-10] [-6.76506141e-10 1.51784935e-09 1.12099207e-10] [-6.76506141e-10 -1.51784935e-09 -1.12099207e-10] [ 6.76506141e-10 1.51784935e-09 -1.12099207e-10] [ 6.76506141e-10 -1.51784935e-09 1.12099207e-10] [-6.76506141e-10 1.51784935e-09 1.12099207e-10]] stress = [1.55683290e-10 1.05441438e-10 1.50156128e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8270007854648234 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0