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 16:07:18 -72.915166 2.383105 BFGS: 1 16:07:18 -73.800763 1.768434 BFGS: 2 16:07:18 -74.738275 1.065992 BFGS: 3 16:07:18 -75.342029 0.904785 BFGS: 4 16:07:18 -75.663587 0.684532 BFGS: 5 16:07:18 -75.773661 0.604258 BFGS: 6 16:07:18 -75.887118 0.470362 BFGS: 7 16:07:18 -75.970231 0.559707 BFGS: 8 16:07:18 -76.042665 0.442124 BFGS: 9 16:07:18 -76.097926 0.273143 BFGS: 10 16:07:18 -76.115157 0.267129 BFGS: 11 16:07:18 -76.146342 0.219446 BFGS: 12 16:07:18 -76.161034 0.247088 BFGS: 13 16:07:18 -76.187573 0.249298 BFGS: 14 16:07:18 -76.205004 0.291648 BFGS: 15 16:07:18 -76.238800 0.347810 BFGS: 16 16:07:18 -76.261470 0.345748 BFGS: 17 16:07:18 -76.297766 0.365272 BFGS: 18 16:07:18 -76.330597 0.254178 BFGS: 19 16:07:18 -76.358546 0.223092 BFGS: 20 16:07:18 -76.363599 0.225222 BFGS: 21 16:07:18 -76.376402 0.209768 BFGS: 22 16:07:19 -76.391459 0.169398 BFGS: 23 16:07:19 -76.391959 0.212943 BFGS: 24 16:07:19 -76.402171 0.137726 BFGS: 25 16:07:19 -76.405300 0.149253 BFGS: 26 16:07:19 -76.410912 0.165409 BFGS: 27 16:07:19 -76.420286 0.177954 BFGS: 28 16:07:19 -76.429271 0.180672 BFGS: 29 16:07:19 -76.438205 0.187906 BFGS: 30 16:07:19 -76.447038 0.190706 BFGS: 31 16:07:19 -76.455743 0.190076 BFGS: 32 16:07:19 -76.464356 0.186760 BFGS: 33 16:07:19 -76.472912 0.181289 BFGS: 34 16:07:19 -76.481407 0.189562 BFGS: 35 16:07:19 -76.489801 0.192828 BFGS: 36 16:07:19 -76.498018 0.190722 BFGS: 37 16:07:19 -76.505951 0.183544 BFGS: 38 16:07:19 -76.513465 0.171510 BFGS: 39 16:07:19 -76.520403 0.154755 BFGS: 40 16:07:19 -76.526577 0.133102 BFGS: 41 16:07:19 -76.531699 0.105637 BFGS: 42 16:07:19 -76.535429 0.069722 BFGS: 43 16:07:19 -76.537199 0.056817 BFGS: 44 16:07:19 -76.537489 0.051916 BFGS: 45 16:07:19 -76.538022 0.044159 BFGS: 46 16:07:19 -76.538172 0.041277 BFGS: 47 16:07:19 -76.538945 0.030420 BFGS: 48 16:07:19 -76.539524 0.023775 BFGS: 49 16:07:19 -76.539911 0.012711 BFGS: 50 16:07:20 -76.540001 0.004073 BFGS: 51 16:07:20 -76.540013 0.000984 BFGS: 52 16:07:20 -76.540014 0.000909 BFGS: 53 16:07:20 -76.540014 0.000890 BFGS: 54 16:07:20 -76.540014 0.000829 BFGS: 55 16:07:20 -76.540014 0.000773 BFGS: 56 16:07:20 -76.540014 0.000736 BFGS: 57 16:07:20 -76.540014 0.000700 BFGS: 58 16:07:20 -76.540014 0.000689 BFGS: 59 16:07:20 -76.540015 0.000912 BFGS: 60 16:07:20 -76.540015 0.000886 BFGS: 61 16:07:20 -76.540016 0.000492 BFGS: 62 16:07:20 -76.540016 0.000110 BFGS: 63 16:07:20 -76.540016 0.000015 BFGS: 64 16:07:20 -76.540016 0.000002 BFGS: 65 16:07:20 -76.540016 0.000001 BFGS: 66 16:07:20 -76.540016 0.000000 BFGS: 67 16:07:20 -76.540016 0.000000 BFGS: 68 16:07:20 -76.540016 0.000000 Minimization converged after 68 steps. Maximum force component: 3.7306476900755844e-09 eV/Angstrom Maximum stress component: 1.5568306303033777e-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 1.29266813e-32] [2.09108496e-01 2.10302368e-34 5.00000000e-01] [2.90891504e-01 5.00000000e-01 6.35454133e-33] [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 = [[ 3.73064769e-09 2.43918558e-31 -5.27510153e-31] [-3.73064769e-09 -2.43918558e-31 -5.27510153e-31] [ 3.73064769e-09 2.43918558e-31 -5.27510153e-31] [-3.73064769e-09 -2.43918558e-31 0.00000000e+00] [-1.20367453e-09 -4.71448469e-10 1.15591088e-09] [ 1.20367453e-09 4.71448469e-10 1.15591088e-09] [ 1.20367453e-09 -4.71448469e-10 -1.15591088e-09] [-1.20367453e-09 4.71448469e-10 -1.15591088e-09] [-1.20367453e-09 -4.71448469e-10 1.15591088e-09] [ 1.20367453e-09 4.71448469e-10 1.15591088e-09] [ 1.20367453e-09 -4.71448469e-10 -1.15591088e-09] [-1.20367453e-09 4.71448469e-10 -1.15591088e-09] [-6.76502691e-10 -1.51784527e-09 -1.12099656e-10] [ 6.76502691e-10 1.51784527e-09 -1.12099656e-10] [ 6.76502691e-10 -1.51784527e-09 1.12099656e-10] [-6.76502691e-10 1.51784527e-09 1.12099656e-10] [-6.76502691e-10 -1.51784527e-09 -1.12099656e-10] [ 6.76502691e-10 1.51784527e-09 -1.12099656e-10] [ 6.76502691e-10 -1.51784527e-09 1.12099656e-10] [-6.76502691e-10 1.51784527e-09 1.12099656e-10]] stress = [1.55683063e-10 1.05441490e-10 1.50156417e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8270007854648256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0