element(s): ['Fe', 'P'] AFLOW prototype label: A2B_oC18_38_abde_ae Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.4853', '3.299343', '1.8097438', '0.39755953', '0.99077025', '0.73367723', '0.20883982', '0.81421604', '0.36685535', '0.61970772', '0.16362832', '0.50507275'] Parameter values for parameter set 1: ['3.6545', '2.958298', '1.7463949', '0.57737815', '0.99809863', '0.2512135', '0.30567074', '0.7073658', '0.62620974', '0.36969241', '0.33111895', '0.0095966503'] model name: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.39755953] [0.5 0. 0.73367723] [0. 0.20883982 0.81421604] [0.5 0.36685535 0.61970772] [0. 0. 0.99077025] [0.5 0.16362832 0.50507275]] spacegroup = 38 cell = [[3.4853, 0, 0], [0, 11.4992, 0], [0, 0, 6.3075]] ========================================= Step Time Energy fmax BFGS: 0 23:26:00 -77.824151 2.8090 BFGS: 1 23:26:00 -78.091254 2.7709 BFGS: 2 23:26:00 -78.415629 2.7184 BFGS: 3 23:26:00 -78.729796 2.6605 BFGS: 4 23:26:00 -79.032519 2.5979 BFGS: 5 23:26:00 -79.322774 2.5314 BFGS: 6 23:26:00 -79.600107 2.4623 BFGS: 7 23:26:00 -79.864804 2.3919 BFGS: 8 23:26:00 -80.117781 2.3214 BFGS: 9 23:26:00 -80.360238 2.2516 BFGS: 10 23:26:00 -80.593315 2.1828 BFGS: 11 23:26:00 -80.817892 2.1149 BFGS: 12 23:26:00 -81.034524 2.0477 BFGS: 13 23:26:00 -81.243485 1.9810 BFGS: 14 23:26:00 -81.444837 1.9141 BFGS: 15 23:26:00 -81.638504 1.8468 BFGS: 16 23:26:00 -81.824331 1.7787 BFGS: 17 23:26:00 -82.002120 1.7094 BFGS: 18 23:26:00 -82.171656 1.6387 BFGS: 19 23:26:00 -82.332719 1.5663 BFGS: 20 23:26:00 -82.485089 1.4921 BFGS: 21 23:26:00 -82.628553 1.4159 BFGS: 22 23:26:00 -82.762905 1.3376 BFGS: 23 23:26:00 -82.887946 1.2571 BFGS: 24 23:26:00 -83.003488 1.1742 BFGS: 25 23:26:00 -83.109355 1.0890 BFGS: 26 23:26:00 -83.205387 1.0013 BFGS: 27 23:26:00 -83.291443 0.9112 BFGS: 28 23:26:00 -83.367406 0.8185 BFGS: 29 23:26:00 -83.433191 0.7234 BFGS: 30 23:26:00 -83.488759 0.6258 BFGS: 31 23:26:00 -83.534136 0.5258 BFGS: 32 23:26:00 -83.569446 0.4236 BFGS: 33 23:26:00 -83.594992 0.3196 BFGS: 34 23:26:00 -83.611444 0.2147 BFGS: 35 23:26:00 -83.620504 0.2685 BFGS: 36 23:26:00 -83.625509 0.2905 BFGS: 37 23:26:00 -83.640073 0.3047 BFGS: 38 23:26:00 -83.657187 0.2573 BFGS: 39 23:26:00 -83.671099 0.1613 BFGS: 40 23:26:00 -83.677193 0.1170 BFGS: 41 23:26:00 -83.678995 0.1239 BFGS: 42 23:26:00 -83.682303 0.1420 BFGS: 43 23:26:00 -83.685659 0.1281 BFGS: 44 23:26:00 -83.687929 0.0940 BFGS: 45 23:26:00 -83.689139 0.0897 BFGS: 46 23:26:00 -83.690351 0.0674 BFGS: 47 23:26:00 -83.692258 0.0657 BFGS: 48 23:26:00 -83.694616 0.0919 BFGS: 49 23:26:00 -83.696449 0.0976 BFGS: 50 23:26:00 -83.697448 0.0821 BFGS: 51 23:26:00 -83.698078 0.0579 BFGS: 52 23:26:00 -83.698650 0.0333 BFGS: 53 23:26:00 -83.699031 0.0224 BFGS: 54 23:26:00 -83.699175 0.0191 BFGS: 55 23:26:00 -83.699229 0.0147 BFGS: 56 23:26:00 -83.699278 0.0175 BFGS: 57 23:26:00 -83.699330 0.0186 BFGS: 58 23:26:00 -83.699373 0.0169 BFGS: 59 23:26:00 -83.699406 0.0140 BFGS: 60 23:26:00 -83.699437 0.0110 BFGS: 61 23:26:00 -83.699462 0.0099 BFGS: 62 23:26:00 -83.699479 0.0090 BFGS: 63 23:26:00 -83.699493 0.0095 BFGS: 64 23:26:00 -83.699514 0.0097 BFGS: 65 23:26:00 -83.699548 0.0088 BFGS: 66 23:26:00 -83.699587 0.0064 BFGS: 67 23:26:00 -83.699609 0.0045 BFGS: 68 23:26:00 -83.699614 0.0027 BFGS: 69 23:26:00 -83.699615 0.0019 BFGS: 70 23:26:00 -83.699615 0.0014 BFGS: 71 23:26:00 -83.699616 0.0009 BFGS: 72 23:26:00 -83.699616 0.0007 BFGS: 73 23:26:00 -83.699616 0.0005 BFGS: 74 23:26:00 -83.699616 0.0002 BFGS: 75 23:26:00 -83.699616 0.0000 BFGS: 76 23:26:00 -83.699616 0.0000 BFGS: 77 23:26:00 -83.699616 0.0000 BFGS: 78 23:26:00 -83.699616 0.0000 BFGS: 79 23:26:00 -83.699616 0.0000 BFGS: 80 23:26:00 -83.699616 0.0000 BFGS: 81 23:26:00 -83.699616 0.0000 BFGS: 82 23:26:00 -83.699616 0.0000 BFGS: 83 23:26:00 -83.699616 0.0000 BFGS: 84 23:26:00 -83.699616 0.0000 BFGS: 85 23:26:00 -83.699616 0.0000 BFGS: 86 23:26:00 -83.699616 0.0000 BFGS: 87 23:26:00 -83.699616 0.0000 BFGS: 88 23:26:00 -83.699616 0.0000 BFGS: 89 23:26:01 -83.699616 0.0000 BFGS: 90 23:26:01 -83.699616 0.0000 BFGS: 91 23:26:01 -83.699616 0.0000 BFGS: 92 23:26:01 -83.699616 0.0000 Minimization converged after 92 steps. Maximum force component: 7.744058533321054e-09 eV/Angstrom Maximum stress component: 1.282672617384201e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 4.10239098e-01] [0.00000000e+00 5.00000000e-01 9.10239098e-01] [5.00000000e-01 0.00000000e+00 7.43783476e-01] [5.00000000e-01 5.00000000e-01 2.43783476e-01] [2.03276822e-36 2.05119547e-01 7.94880456e-01] [0.00000000e+00 7.94880453e-01 7.94880456e-01] [3.87425583e-36 7.05119547e-01 2.94880456e-01] [0.00000000e+00 2.94880453e-01 2.94880456e-01] [5.00000000e-01 3.71891737e-01 6.28108267e-01] [5.00000000e-01 6.28108263e-01 6.28108267e-01] [5.00000000e-01 8.71891737e-01 1.28108267e-01] [5.00000000e-01 1.28108263e-01 1.28108267e-01] [0.00000000e+00 0.00000000e+00 3.31054051e-09] [0.00000000e+00 5.00000000e-01 5.00000003e-01] [5.00000000e-01 1.66666667e-01 5.00000003e-01] [5.00000000e-01 8.33333333e-01 5.00000003e-01] [5.00000000e-01 6.66666667e-01 3.31146766e-09] [5.00000000e-01 3.33333333e-01 3.31146766e-09]] cellpar = Cell([3.3339708602586966, 10.224613095589534, 5.903183122935172]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.59474107e-09] [ 0.00000000e+00 0.00000000e+00 -2.59474107e-09] [ 0.00000000e+00 0.00000000e+00 4.44842823e-09] [ 0.00000000e+00 0.00000000e+00 4.44842823e-09] [ 0.00000000e+00 -2.02652842e-09 7.51295099e-10] [ 0.00000000e+00 2.02652842e-09 7.51295099e-10] [ 0.00000000e+00 -2.02652842e-09 7.51295099e-10] [ 0.00000000e+00 2.02652842e-09 7.51295099e-10] [ 0.00000000e+00 7.74405853e-09 -6.41812702e-09] [ 0.00000000e+00 -7.74405853e-09 -6.41812702e-09] [ 0.00000000e+00 7.74405853e-09 -6.41812702e-09] [ 0.00000000e+00 -7.74405853e-09 -6.41812702e-09] [ 0.00000000e+00 0.00000000e+00 3.32722515e-09] [ 0.00000000e+00 0.00000000e+00 3.32722515e-09] [ 0.00000000e+00 -1.78516659e-10 3.07637577e-09] [ 0.00000000e+00 1.78516659e-10 3.07637577e-09] [ 0.00000000e+00 -1.78516659e-10 3.07637577e-09] [ 0.00000000e+00 1.78516659e-10 3.07637577e-09]] stress = [ 1.28267262e-10 3.23318780e-11 -8.85921331e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.6499786675984165 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0. 0. 0.57737815] [0.5 0. 0.2512135 ] [0. 0.30567074 0.7073658 ] [0.5 0.62620974 0.36969241] [0. 0. 0.99809863] [0.5 0.33111895 0.00959665]] spacegroup = 38 cell = [[3.6545, 0, 0], [0, 10.8111, 0], [0, 0, 6.3822]] ========================================= Step Time Energy fmax BFGS: 0 23:26:02 -78.373921 2.2986 BFGS: 1 23:26:02 -78.607470 2.2755 BFGS: 2 23:26:02 -78.951702 2.2360 BFGS: 3 23:26:02 -79.283456 2.1921 BFGS: 4 23:26:02 -79.603188 2.1439 BFGS: 5 23:26:02 -79.911237 2.0918 BFGS: 6 23:26:02 -80.207862 2.0359 BFGS: 7 23:26:02 -80.493258 1.9763 BFGS: 8 23:26:02 -80.767564 1.9132 BFGS: 9 23:26:02 -81.030862 1.8466 BFGS: 10 23:26:02 -81.283178 1.7766 BFGS: 11 23:26:02 -81.524472 1.7031 BFGS: 12 23:26:02 -81.754648 1.6262 BFGS: 13 23:26:02 -81.973547 1.5457 BFGS: 14 23:26:02 -82.180954 1.4703 BFGS: 15 23:26:02 -82.376600 1.3958 BFGS: 16 23:26:02 -82.560163 1.3182 BFGS: 17 23:26:02 -82.731281 1.2373 BFGS: 18 23:26:02 -82.889478 1.1530 BFGS: 19 23:26:02 -83.033609 1.0656 BFGS: 20 23:26:02 -83.163354 0.9752 BFGS: 21 23:26:02 -83.278402 0.8817 BFGS: 22 23:26:02 -83.378462 0.7852 BFGS: 23 23:26:02 -83.463282 0.6857 BFGS: 24 23:26:02 -83.532665 0.5834 BFGS: 25 23:26:02 -83.586506 0.4784 BFGS: 26 23:26:02 -83.624858 0.3711 BFGS: 27 23:26:02 -83.648092 0.2623 BFGS: 28 23:26:02 -83.657463 0.1778 BFGS: 29 23:26:02 -83.659396 0.1884 BFGS: 30 23:26:02 -83.668081 0.1998 BFGS: 31 23:26:02 -83.671765 0.1719 BFGS: 32 23:26:02 -83.674593 0.1334 BFGS: 33 23:26:02 -83.677359 0.1421 BFGS: 34 23:26:02 -83.683074 0.1481 BFGS: 35 23:26:02 -83.690300 0.1186 BFGS: 36 23:26:02 -83.695601 0.0756 BFGS: 37 23:26:02 -83.697996 0.0561 BFGS: 38 23:26:02 -83.698466 0.0416 BFGS: 39 23:26:02 -83.698781 0.0281 BFGS: 40 23:26:02 -83.699025 0.0262 BFGS: 41 23:26:02 -83.699193 0.0172 BFGS: 42 23:26:02 -83.699271 0.0185 BFGS: 43 23:26:02 -83.699335 0.0166 BFGS: 44 23:26:02 -83.699401 0.0175 BFGS: 45 23:26:03 -83.699445 0.0145 BFGS: 46 23:26:03 -83.699462 0.0109 BFGS: 47 23:26:03 -83.699472 0.0087 BFGS: 48 23:26:03 -83.699483 0.0081 BFGS: 49 23:26:03 -83.699500 0.0070 BFGS: 50 23:26:03 -83.699520 0.0089 BFGS: 51 23:26:03 -83.699542 0.0092 BFGS: 52 23:26:03 -83.699562 0.0068 BFGS: 53 23:26:03 -83.699577 0.0062 BFGS: 54 23:26:03 -83.699586 0.0057 BFGS: 55 23:26:03 -83.699593 0.0058 BFGS: 56 23:26:03 -83.699599 0.0049 BFGS: 57 23:26:03 -83.699605 0.0031 BFGS: 58 23:26:03 -83.699610 0.0033 BFGS: 59 23:26:03 -83.699612 0.0030 BFGS: 60 23:26:03 -83.699613 0.0022 BFGS: 61 23:26:03 -83.699614 0.0018 BFGS: 62 23:26:03 -83.699615 0.0011 BFGS: 63 23:26:03 -83.699616 0.0011 BFGS: 64 23:26:03 -83.699616 0.0008 BFGS: 65 23:26:03 -83.699616 0.0004 BFGS: 66 23:26:03 -83.699616 0.0001 BFGS: 67 23:26:03 -83.699616 0.0000 BFGS: 68 23:26:03 -83.699616 0.0000 BFGS: 69 23:26:03 -83.699616 0.0000 BFGS: 70 23:26:03 -83.699616 0.0000 BFGS: 71 23:26:03 -83.699616 0.0000 BFGS: 72 23:26:03 -83.699616 0.0000 BFGS: 73 23:26:03 -83.699616 0.0000 BFGS: 74 23:26:03 -83.699616 0.0000 Minimization converged after 74 steps. Maximum force component: 4.937183177913807e-09 eV/Angstrom Maximum stress component: 2.426994065236427e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 5.89760905e-01] [0.00000000e+00 5.00000000e-01 8.97609053e-02] [5.00000000e-01 0.00000000e+00 2.56216527e-01] [5.00000000e-01 5.00000000e-01 7.56216527e-01] [1.26059170e-35 2.94880453e-01 7.05119547e-01] [0.00000000e+00 7.05119547e-01 7.05119547e-01] [1.12521415e-35 7.94880453e-01 2.05119547e-01] [0.00000000e+00 2.05119547e-01 2.05119547e-01] [5.00000000e-01 6.28108263e-01 3.71891737e-01] [5.00000000e-01 3.71891737e-01 3.71891737e-01] [5.00000000e-01 1.28108263e-01 8.71891737e-01] [5.00000000e-01 8.71891737e-01 8.71891737e-01] [0.00000000e+00 0.00000000e+00 5.54536417e-11] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.33333333e-01 5.13664228e-11] [5.00000000e-01 6.66666667e-01 5.13664228e-11] [5.00000000e-01 8.33333333e-01 5.00000000e-01] [5.00000000e-01 1.66666667e-01 5.00000000e-01]] cellpar = Cell([3.333970860109392, 10.22461309459083, 5.903183123193874]) forces = [[ 0.00000000e+00 0.00000000e+00 5.16590942e-10] [ 0.00000000e+00 0.00000000e+00 5.16590942e-10] [ 0.00000000e+00 0.00000000e+00 3.10250551e-09] [ 0.00000000e+00 0.00000000e+00 3.10250551e-09] [ 0.00000000e+00 -2.14096474e-09 1.22400149e-10] [ 0.00000000e+00 2.14096474e-09 1.22400149e-10] [ 0.00000000e+00 -2.14096474e-09 1.22400149e-10] [ 0.00000000e+00 2.14096474e-09 1.22400149e-10] [ 0.00000000e+00 -4.93718318e-09 -4.21984738e-09] [ 0.00000000e+00 4.93718318e-09 -4.21984738e-09] [ 0.00000000e+00 -4.93718318e-09 -4.21984738e-09] [ 0.00000000e+00 4.93718318e-09 -4.21984738e-09] [ 0.00000000e+00 0.00000000e+00 -2.10345331e-09] [ 0.00000000e+00 0.00000000e+00 -2.10345331e-09] [ 0.00000000e+00 4.89835373e-09 3.33962561e-09] [ 0.00000000e+00 -4.89835373e-09 3.33962561e-09] [ 0.00000000e+00 4.89835373e-09 3.33962561e-09] [ 0.00000000e+00 -4.89835373e-09 3.33962561e-09]] stress = [-1.00757056e-10 -2.42699407e-10 1.26338776e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.649978667598422 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC18_38_abde_ae, while relaxed is A2B_hP9_189_fg_ad. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A2B_oC18_38_abde_ae, while relaxed is A2B_hP9_189_fg_ad. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.