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 15:47:28 -32.610072 3.680254 BFGS: 1 15:47:28 -32.935243 3.620540 BFGS: 2 15:47:28 -33.251639 3.550050 BFGS: 3 15:47:28 -33.558525 3.469019 BFGS: 4 15:47:28 -33.855229 3.377909 BFGS: 5 15:47:28 -34.141148 3.277334 BFGS: 6 15:47:28 -34.415750 3.167966 BFGS: 7 15:47:28 -34.678567 3.050443 BFGS: 8 15:47:28 -34.929174 2.925295 BFGS: 9 15:47:28 -35.167166 2.792884 BFGS: 10 15:47:28 -35.392137 2.653386 BFGS: 11 15:47:29 -35.603661 2.506785 BFGS: 12 15:47:29 -35.801273 2.352890 BFGS: 13 15:47:29 -35.984464 2.191368 BFGS: 14 15:47:29 -36.152671 2.021782 BFGS: 15 15:47:29 -36.305284 1.843634 BFGS: 16 15:47:29 -36.441652 1.656408 BFGS: 17 15:47:29 -36.561092 1.459621 BFGS: 18 15:47:29 -36.662916 1.252876 BFGS: 19 15:47:29 -36.746463 1.035935 BFGS: 20 15:47:29 -36.811152 0.808826 BFGS: 21 15:47:29 -36.856585 0.572061 BFGS: 22 15:47:29 -36.882782 0.327204 BFGS: 23 15:47:29 -36.891090 0.292053 BFGS: 24 15:47:29 -36.892611 0.288866 BFGS: 25 15:47:29 -36.905823 0.196536 BFGS: 26 15:47:29 -36.911984 0.116595 BFGS: 27 15:47:29 -36.914612 0.150109 BFGS: 28 15:47:29 -36.918351 0.164627 BFGS: 29 15:47:29 -36.922324 0.152902 BFGS: 30 15:47:29 -36.925712 0.103725 BFGS: 31 15:47:29 -36.928611 0.059399 BFGS: 32 15:47:29 -36.929418 0.019334 BFGS: 33 15:47:29 -36.929454 0.018175 BFGS: 34 15:47:29 -36.929844 0.034253 BFGS: 35 15:47:29 -36.933700 0.153557 BFGS: 36 15:47:29 -36.952847 0.265312 BFGS: 37 15:47:29 -36.960043 0.204195 BFGS: 38 15:47:29 -36.976111 0.169561 BFGS: 39 15:47:29 -36.988440 0.116620 BFGS: 40 15:47:29 -36.993752 0.073067 BFGS: 41 15:47:29 -36.994240 0.049073 BFGS: 42 15:47:29 -36.994412 0.057193 BFGS: 43 15:47:29 -36.994841 0.061437 BFGS: 44 15:47:29 -36.995436 0.055605 BFGS: 45 15:47:29 -36.996095 0.056788 BFGS: 46 15:47:29 -36.996905 0.051420 BFGS: 47 15:47:29 -36.997337 0.089656 BFGS: 48 15:47:29 -36.998051 0.055077 BFGS: 49 15:47:29 -36.998480 0.049203 BFGS: 50 15:47:29 -36.999183 0.047097 BFGS: 51 15:47:29 -36.999441 0.039419 BFGS: 52 15:47:29 -36.999747 0.026933 BFGS: 53 15:47:29 -36.999954 0.008761 BFGS: 54 15:47:29 -36.999985 0.002736 BFGS: 55 15:47:29 -36.999988 0.000936 BFGS: 56 15:47:29 -36.999988 0.000160 BFGS: 57 15:47:29 -36.999988 0.000016 BFGS: 58 15:47:29 -36.999988 0.000002 BFGS: 59 15:47:29 -36.999988 0.000000 BFGS: 60 15:47:29 -36.999988 0.000000 Minimization converged after 60 steps. Maximum force component: 4.7015108754940035e-09 eV/Angstrom Maximum stress component: 3.965817427062917e-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([[5.323171746192198, -3.096442783600625e-37, 0.0], [-5.06514410178941e-36, 3.217999397980633, 0.0], [0.0, 0.0, 5.332117418486611]]) forces = [[-7.73918479e-10 -1.58659620e-30 4.70151088e-09] [ 7.73918479e-10 -4.50181659e-47 4.70151088e-09] [ 7.73918479e-10 -3.17319240e-31 -4.70151088e-09] [-7.73918479e-10 -6.34638480e-31 -4.70151088e-09] [-3.23649645e-09 6.34638480e-31 -2.64975478e-09] [ 3.23649645e-09 1.26927696e-30 -2.64975478e-09] [ 3.23649645e-09 -1.88264188e-46 2.64975478e-09] [-3.23649645e-09 -1.26927696e-30 2.64975478e-09]] stress = [ 3.13110037e-10 -2.42998308e-10 -3.96581743e-10 0.00000000e+00 0.00000000e+00 -3.59777523e-34] 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 15:47:31 -34.291424 2.035380 BFGS: 1 15:47:31 -34.460181 1.975018 BFGS: 2 15:47:32 -34.734673 1.864814 BFGS: 3 15:47:32 -34.988032 1.744280 BFGS: 4 15:47:32 -35.218285 1.611528 BFGS: 5 15:47:32 -35.423489 1.460624 BFGS: 6 15:47:32 -35.601518 1.282527 BFGS: 7 15:47:32 -35.751485 1.089187 BFGS: 8 15:47:32 -35.872342 0.881206 BFGS: 9 15:47:32 -35.963067 0.658719 BFGS: 10 15:47:32 -36.023037 0.421953 BFGS: 11 15:47:32 -36.052850 0.217917 BFGS: 12 15:47:32 -36.059528 0.214767 BFGS: 13 15:47:32 -36.064939 0.243118 BFGS: 14 15:47:32 -36.072179 0.216862 BFGS: 15 15:47:32 -36.074897 0.157911 BFGS: 16 15:47:32 -36.076558 0.099157 BFGS: 17 15:47:32 -36.077597 0.069152 BFGS: 18 15:47:32 -36.078434 0.051159 BFGS: 19 15:47:32 -36.078944 0.053982 BFGS: 20 15:47:32 -36.079432 0.050435 BFGS: 21 15:47:32 -36.079969 0.039146 BFGS: 22 15:47:32 -36.080366 0.032723 BFGS: 23 15:47:32 -36.080506 0.022241 BFGS: 24 15:47:32 -36.080542 0.020657 BFGS: 25 15:47:32 -36.080569 0.021029 BFGS: 26 15:47:32 -36.080605 0.018054 BFGS: 27 15:47:32 -36.080635 0.011980 BFGS: 28 15:47:32 -36.080654 0.009252 BFGS: 29 15:47:32 -36.080669 0.010571 BFGS: 30 15:47:32 -36.080693 0.013473 BFGS: 31 15:47:32 -36.080727 0.013577 BFGS: 32 15:47:32 -36.080757 0.008552 BFGS: 33 15:47:32 -36.080768 0.002785 BFGS: 34 15:47:32 -36.080769 0.000859 BFGS: 35 15:47:32 -36.080769 0.000851 BFGS: 36 15:47:32 -36.080769 0.000741 BFGS: 37 15:47:32 -36.080769 0.000428 BFGS: 38 15:47:32 -36.080769 0.000128 BFGS: 39 15:47:32 -36.080769 0.000033 BFGS: 40 15:47:32 -36.080769 0.000004 BFGS: 41 15:47:32 -36.080769 0.000000 BFGS: 42 15:47:32 -36.080769 0.000000 BFGS: 43 15:47:32 -36.080769 0.000000 Minimization converged after 43 steps. Maximum force component: 6.246280117487914e-10 eV/Angstrom Maximum stress component: 1.3519945457008336e-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, -1.7002844328751987e-36, 0.0], [-5.9241407966094206e-36, 3.1548065197066535, 0.0], [0.0, 0.0, 5.713079436899138]]) forces = [[-6.24084664e-10 -2.33315956e-31 1.01502526e-10] [ 6.24084664e-10 -7.77719852e-32 1.01502526e-10] [ 6.24084664e-10 -1.94429963e-31 -1.01502526e-10] [-6.24084664e-10 2.33315956e-31 -1.01502526e-10] [-3.32364435e-10 7.77719852e-32 -6.24628012e-10] [ 3.32364435e-10 2.33315956e-31 -6.24628012e-10] [ 3.32364435e-10 -7.77719852e-32 6.24628012e-10] [-3.32364435e-10 -7.77719852e-32 6.24628012e-10]] stress = [-7.93045270e-11 2.55162519e-11 -1.35199455e-10 0.00000000e+00 0.00000000e+00 -1.67215249e-46] energy per atom = -4.510096180432222 =============================================== 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