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 16:04:11 -77.824151 2.808992 BFGS: 1 16:04:12 -78.091254 2.770880 BFGS: 2 16:04:13 -78.415629 2.718384 BFGS: 3 16:04:13 -78.729796 2.660532 BFGS: 4 16:04:13 -79.032519 2.597873 BFGS: 5 16:04:13 -79.322774 2.531365 BFGS: 6 16:04:14 -79.600107 2.462268 BFGS: 7 16:04:14 -79.864804 2.391918 BFGS: 8 16:04:14 -80.117781 2.321445 BFGS: 9 16:04:15 -80.360238 2.251618 BFGS: 10 16:04:15 -80.593315 2.182772 BFGS: 11 16:04:16 -80.817892 2.114897 BFGS: 12 16:04:16 -81.034524 2.047750 BFGS: 13 16:04:17 -81.243485 1.980963 BFGS: 14 16:04:17 -81.444837 1.914123 BFGS: 15 16:04:17 -81.638504 1.846822 BFGS: 16 16:04:18 -81.824331 1.778689 BFGS: 17 16:04:18 -82.002120 1.709404 BFGS: 18 16:04:18 -82.171656 1.638695 BFGS: 19 16:04:18 -82.332719 1.566334 BFGS: 20 16:04:18 -82.485089 1.492135 BFGS: 21 16:04:18 -82.628553 1.415944 BFGS: 22 16:04:18 -82.762905 1.337633 BFGS: 23 16:04:18 -82.887946 1.257097 BFGS: 24 16:04:18 -83.003488 1.174249 BFGS: 25 16:04:18 -83.109355 1.089015 BFGS: 26 16:04:18 -83.205387 1.001342 BFGS: 27 16:04:18 -83.291443 0.911188 BFGS: 28 16:04:18 -83.367406 0.818531 BFGS: 29 16:04:18 -83.433191 0.723373 BFGS: 30 16:04:18 -83.488759 0.625752 BFGS: 31 16:04:18 -83.534136 0.525761 BFGS: 32 16:04:19 -83.569446 0.423592 BFGS: 33 16:04:19 -83.594992 0.319633 BFGS: 34 16:04:19 -83.611444 0.214740 BFGS: 35 16:04:19 -83.620504 0.268468 BFGS: 36 16:04:19 -83.625509 0.290507 BFGS: 37 16:04:19 -83.640073 0.304743 BFGS: 38 16:04:19 -83.657187 0.257271 BFGS: 39 16:04:19 -83.671099 0.161338 BFGS: 40 16:04:19 -83.677193 0.117041 BFGS: 41 16:04:19 -83.678995 0.123879 BFGS: 42 16:04:19 -83.682303 0.142035 BFGS: 43 16:04:19 -83.685659 0.128097 BFGS: 44 16:04:19 -83.687929 0.093963 BFGS: 45 16:04:19 -83.689139 0.089669 BFGS: 46 16:04:19 -83.690351 0.067426 BFGS: 47 16:04:19 -83.692258 0.065745 BFGS: 48 16:04:19 -83.694616 0.091925 BFGS: 49 16:04:19 -83.696449 0.097625 BFGS: 50 16:04:19 -83.697448 0.082117 BFGS: 51 16:04:19 -83.698078 0.057868 BFGS: 52 16:04:19 -83.698650 0.033322 BFGS: 53 16:04:19 -83.699031 0.022396 BFGS: 54 16:04:20 -83.699175 0.019092 BFGS: 55 16:04:20 -83.699229 0.014748 BFGS: 56 16:04:20 -83.699278 0.017515 BFGS: 57 16:04:20 -83.699330 0.018593 BFGS: 58 16:04:20 -83.699373 0.016944 BFGS: 59 16:04:20 -83.699406 0.013989 BFGS: 60 16:04:20 -83.699437 0.011023 BFGS: 61 16:04:20 -83.699462 0.009911 BFGS: 62 16:04:20 -83.699479 0.009012 BFGS: 63 16:04:20 -83.699493 0.009453 BFGS: 64 16:04:20 -83.699514 0.009716 BFGS: 65 16:04:20 -83.699548 0.008768 BFGS: 66 16:04:20 -83.699587 0.006421 BFGS: 67 16:04:20 -83.699609 0.004528 BFGS: 68 16:04:20 -83.699614 0.002705 BFGS: 69 16:04:20 -83.699615 0.001928 BFGS: 70 16:04:20 -83.699615 0.001399 BFGS: 71 16:04:20 -83.699616 0.000881 BFGS: 72 16:04:20 -83.699616 0.000672 BFGS: 73 16:04:20 -83.699616 0.000535 BFGS: 74 16:04:20 -83.699616 0.000239 BFGS: 75 16:04:20 -83.699616 0.000042 BFGS: 76 16:04:21 -83.699616 0.000019 BFGS: 77 16:04:21 -83.699616 0.000003 BFGS: 78 16:04:21 -83.699616 0.000001 BFGS: 79 16:04:21 -83.699616 0.000001 BFGS: 80 16:04:21 -83.699616 0.000001 BFGS: 81 16:04:21 -83.699616 0.000000 BFGS: 82 16:04:21 -83.699616 0.000000 BFGS: 83 16:04:21 -83.699616 0.000000 BFGS: 84 16:04:21 -83.699616 0.000000 BFGS: 85 16:04:21 -83.699616 0.000000 BFGS: 86 16:04:21 -83.699616 0.000000 BFGS: 87 16:04:21 -83.699616 0.000000 BFGS: 88 16:04:21 -83.699616 0.000000 BFGS: 89 16:04:21 -83.699616 0.000000 BFGS: 90 16:04:21 -83.699616 0.000000 BFGS: 91 16:04:21 -83.699616 0.000000 BFGS: 92 16:04:21 -83.699616 0.000000 Minimization converged after 92 steps. Maximum force component: 7.744058672098932e-09 eV/Angstrom Maximum stress component: 1.2826701456981583e-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] [0.00000000e+00 2.05119547e-01 7.94880456e-01] [4.78003287e-37 7.94880453e-01 7.94880456e-01] [0.00000000e+00 7.05119547e-01 2.94880456e-01] [1.72209543e-36 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 3.31053784e-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 3.31146500e-09] [5.00000000e-01 3.33333333e-01 3.31146502e-09]] cellpar = Cell([3.3339708602586966, 10.224613095589534, 5.90318312293517]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.59474304e-09] [ 0.00000000e+00 0.00000000e+00 -2.59474304e-09] [ 0.00000000e+00 0.00000000e+00 4.44842496e-09] [ 0.00000000e+00 0.00000000e+00 4.44842496e-09] [ 0.00000000e+00 -2.02651633e-09 7.51289857e-10] [ 0.00000000e+00 2.02651633e-09 7.51289857e-10] [ 0.00000000e+00 -2.02651633e-09 7.51289857e-10] [ 0.00000000e+00 2.02651633e-09 7.51289857e-10] [ 0.00000000e+00 7.74405867e-09 -6.41812537e-09] [ 0.00000000e+00 -7.74405867e-09 -6.41812537e-09] [ 0.00000000e+00 7.74405867e-09 -6.41812537e-09] [ 0.00000000e+00 -7.74405867e-09 -6.41812537e-09] [ 0.00000000e+00 0.00000000e+00 3.32723472e-09] [ 0.00000000e+00 0.00000000e+00 3.32723472e-09] [ 0.00000000e+00 -1.78513377e-10 3.07637709e-09] [ 0.00000000e+00 1.78513377e-10 3.07637709e-09] [ 0.00000000e+00 -1.78513377e-10 3.07637709e-09] [ 0.00000000e+00 1.78513377e-10 3.07637709e-09]] stress = [ 1.28267015e-10 3.23317367e-11 -8.85925800e-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 16:04:27 -78.373921 2.298610 BFGS: 1 16:04:27 -78.607470 2.275528 BFGS: 2 16:04:27 -78.951702 2.236041 BFGS: 3 16:04:27 -79.283456 2.192061 BFGS: 4 16:04:27 -79.603188 2.143896 BFGS: 5 16:04:27 -79.911237 2.091781 BFGS: 6 16:04:27 -80.207862 2.035894 BFGS: 7 16:04:27 -80.493258 1.976332 BFGS: 8 16:04:27 -80.767564 1.913221 BFGS: 9 16:04:28 -81.030862 1.846631 BFGS: 10 16:04:28 -81.283178 1.776592 BFGS: 11 16:04:28 -81.524472 1.703110 BFGS: 12 16:04:28 -81.754648 1.626165 BFGS: 13 16:04:28 -81.973547 1.545719 BFGS: 14 16:04:28 -82.180954 1.470331 BFGS: 15 16:04:28 -82.376600 1.395839 BFGS: 16 16:04:28 -82.560163 1.318193 BFGS: 17 16:04:28 -82.731281 1.237266 BFGS: 18 16:04:28 -82.889478 1.152962 BFGS: 19 16:04:28 -83.033609 1.065615 BFGS: 20 16:04:28 -83.163354 0.975207 BFGS: 21 16:04:28 -83.278402 0.881735 BFGS: 22 16:04:28 -83.378462 0.785225 BFGS: 23 16:04:28 -83.463282 0.685737 BFGS: 24 16:04:29 -83.532665 0.583387 BFGS: 25 16:04:29 -83.586506 0.478381 BFGS: 26 16:04:29 -83.624858 0.371098 BFGS: 27 16:04:29 -83.648092 0.262321 BFGS: 28 16:04:29 -83.657463 0.177815 BFGS: 29 16:04:29 -83.659396 0.188430 BFGS: 30 16:04:29 -83.668081 0.199831 BFGS: 31 16:04:29 -83.671765 0.171943 BFGS: 32 16:04:30 -83.674593 0.133436 BFGS: 33 16:04:30 -83.677359 0.142144 BFGS: 34 16:04:30 -83.683074 0.148106 BFGS: 35 16:04:30 -83.690300 0.118564 BFGS: 36 16:04:30 -83.695601 0.075577 BFGS: 37 16:04:30 -83.697996 0.056101 BFGS: 38 16:04:30 -83.698466 0.041629 BFGS: 39 16:04:30 -83.698781 0.028077 BFGS: 40 16:04:30 -83.699025 0.026209 BFGS: 41 16:04:30 -83.699193 0.017181 BFGS: 42 16:04:30 -83.699271 0.018474 BFGS: 43 16:04:30 -83.699335 0.016609 BFGS: 44 16:04:30 -83.699401 0.017539 BFGS: 45 16:04:30 -83.699445 0.014523 BFGS: 46 16:04:30 -83.699462 0.010897 BFGS: 47 16:04:30 -83.699472 0.008673 BFGS: 48 16:04:30 -83.699483 0.008115 BFGS: 49 16:04:30 -83.699500 0.006966 BFGS: 50 16:04:31 -83.699520 0.008941 BFGS: 51 16:04:31 -83.699542 0.009225 BFGS: 52 16:04:31 -83.699562 0.006817 BFGS: 53 16:04:31 -83.699577 0.006203 BFGS: 54 16:04:31 -83.699586 0.005668 BFGS: 55 16:04:31 -83.699593 0.005843 BFGS: 56 16:04:31 -83.699599 0.004851 BFGS: 57 16:04:31 -83.699605 0.003105 BFGS: 58 16:04:31 -83.699610 0.003293 BFGS: 59 16:04:31 -83.699612 0.002964 BFGS: 60 16:04:31 -83.699613 0.002219 BFGS: 61 16:04:31 -83.699614 0.001847 BFGS: 62 16:04:31 -83.699615 0.001145 BFGS: 63 16:04:31 -83.699616 0.001108 BFGS: 64 16:04:31 -83.699616 0.000804 BFGS: 65 16:04:31 -83.699616 0.000390 BFGS: 66 16:04:31 -83.699616 0.000143 BFGS: 67 16:04:31 -83.699616 0.000049 BFGS: 68 16:04:31 -83.699616 0.000023 BFGS: 69 16:04:31 -83.699616 0.000010 BFGS: 70 16:04:31 -83.699616 0.000005 BFGS: 71 16:04:32 -83.699616 0.000002 BFGS: 72 16:04:32 -83.699616 0.000000 BFGS: 73 16:04:32 -83.699616 0.000000 BFGS: 74 16:04:32 -83.699616 0.000000 Minimization converged after 74 steps. Maximum force component: 4.93718582466815e-09 eV/Angstrom Maximum stress component: 2.4269891218643384e-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] [0.00000000e+00 2.94880453e-01 7.05119547e-01] [0.00000000e+00 7.05119547e-01 7.05119547e-01] [1.13471401e-36 7.94880453e-01 2.05119547e-01] [1.44732706e-36 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 5.54603030e-11] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.33333333e-01 5.13738396e-11] [5.00000000e-01 6.66666667e-01 5.13738396e-11] [5.00000000e-01 8.33333333e-01 5.00000000e-01] [5.00000000e-01 1.66666667e-01 5.00000000e-01]] cellpar = Cell([3.333970860109391, 10.224613094590833, 5.903183123193874]) forces = [[ 0.00000000e+00 0.00000000e+00 5.16586815e-10] [ 0.00000000e+00 0.00000000e+00 5.16586815e-10] [ 0.00000000e+00 0.00000000e+00 3.10250139e-09] [ 0.00000000e+00 0.00000000e+00 3.10250139e-09] [ 0.00000000e+00 -2.14096486e-09 1.22400189e-10] [ 0.00000000e+00 2.14096486e-09 1.22400189e-10] [ 0.00000000e+00 -2.14096486e-09 1.22400189e-10] [ 0.00000000e+00 2.14096486e-09 1.22400189e-10] [ 0.00000000e+00 -4.93718582e-09 -4.21984668e-09] [ 2.05471818e-32 4.93718582e-09 -4.21984668e-09] [ 0.00000000e+00 -4.93718582e-09 -4.21984668e-09] [ 0.00000000e+00 4.93718582e-09 -4.21984668e-09] [ 0.00000000e+00 0.00000000e+00 -2.10344159e-09] [ 0.00000000e+00 0.00000000e+00 -2.10344159e-09] [ 0.00000000e+00 4.89835517e-09 3.33962321e-09] [ 0.00000000e+00 -4.89835517e-09 3.33962321e-09] [ 0.00000000e+00 4.89835517e-09 3.33962321e-09] [ 0.00000000e+00 -4.89835517e-09 3.33962321e-09]] stress = [-1.00757177e-10 -2.42698912e-10 1.26339813e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.64997866759842 =============================================== 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.