element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 16:42:21 12.501906 8.8585 BFGS: 1 16:42:21 8.359410 8.2434 BFGS: 2 16:42:21 4.615210 7.5726 BFGS: 3 16:42:21 1.258544 6.8035 BFGS: 4 16:42:21 -1.704486 5.9695 BFGS: 5 16:42:21 -4.281464 5.1165 BFGS: 6 16:42:21 -6.486451 4.2554 BFGS: 7 16:42:21 -8.148320 3.7565 BFGS: 8 16:42:21 -9.378853 3.4636 BFGS: 9 16:42:21 -10.288273 3.2073 BFGS: 10 16:42:21 -10.964668 2.9797 BFGS: 11 16:42:21 -11.474131 2.7729 BFGS: 12 16:42:21 -11.864250 2.5810 BFGS: 13 16:42:21 -12.168445 2.3996 BFGS: 14 16:42:21 -12.409893 2.2257 BFGS: 15 16:42:21 -12.604812 2.0591 BFGS: 16 16:42:21 -12.764828 1.8986 BFGS: 17 16:42:21 -12.898064 1.7432 BFGS: 18 16:42:21 -13.010206 1.5921 BFGS: 19 16:42:21 -13.105280 1.4446 BFGS: 20 16:42:21 -13.186178 1.3004 BFGS: 21 16:42:21 -13.255018 1.1593 BFGS: 22 16:42:21 -13.313381 1.0213 BFGS: 23 16:42:21 -13.362478 0.8863 BFGS: 24 16:42:21 -13.403267 0.7543 BFGS: 25 16:42:21 -13.436538 0.6256 BFGS: 26 16:42:21 -13.462979 0.5001 BFGS: 27 16:42:21 -13.483247 0.3783 BFGS: 28 16:42:21 -13.498061 0.2602 BFGS: 29 16:42:21 -13.508414 0.1830 BFGS: 30 16:42:21 -13.515216 0.2491 BFGS: 31 16:42:21 -13.521804 0.2914 BFGS: 32 16:42:21 -13.529840 0.3112 BFGS: 33 16:42:21 -13.534886 0.2900 BFGS: 34 16:42:21 -13.539467 0.2498 BFGS: 35 16:42:21 -13.546151 0.1934 BFGS: 36 16:42:21 -13.556327 0.1866 BFGS: 37 16:42:21 -13.567023 0.1568 BFGS: 38 16:42:21 -13.573748 0.1685 BFGS: 39 16:42:21 -13.578190 0.1861 BFGS: 40 16:42:21 -13.580435 0.1857 BFGS: 41 16:42:21 -13.581908 0.1778 BFGS: 42 16:42:21 -13.585443 0.1549 BFGS: 43 16:42:21 -13.588950 0.1304 BFGS: 44 16:42:21 -13.591953 0.1074 BFGS: 45 16:42:21 -13.593972 0.0901 BFGS: 46 16:42:21 -13.595773 0.0700 BFGS: 47 16:42:21 -13.597460 0.0557 BFGS: 48 16:42:21 -13.598494 0.0268 BFGS: 49 16:42:21 -13.598723 0.0050 BFGS: 50 16:42:21 -13.598738 0.0010 BFGS: 51 16:42:21 -13.598738 0.0001 BFGS: 52 16:42:21 -13.598738 0.0000 BFGS: 53 16:42:21 -13.598738 0.0000 BFGS: 54 16:42:21 -13.598738 0.0000 BFGS: 55 16:42:21 -13.598738 0.0000 Minimization converged after 55 steps. Maximum force component: 7.855677759437466e-09 eV/Angstrom Maximum stress component: 3.092277386235468e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.10178390e-35 8.66632038e-01 1.00000000e+00] [0.00000000e+00 6.33367962e-01 5.00000000e-01] [0.00000000e+00 3.66632038e-01 5.00000000e-01] [0.00000000e+00 1.33367962e-01 7.44708739e-11] [5.00000000e-01 3.66632038e-01 1.00000000e+00] [5.00000000e-01 1.33367962e-01 5.00000000e-01] [5.00000000e-01 8.66632038e-01 5.00000000e-01] [5.00000000e-01 6.33367962e-01 7.44708739e-11]] cellpar = Cell([[3.3787662075300986, 1.0449381819383399e-36, 0.0], [1.9645890778344717e-35, 11.767902205215341, 0.0], [0.0, 0.0, 5.519864078688658]]) forces = [[ 8.45944712e-33 7.85567776e-09 3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 3.48257604e-09] [ 6.18190366e-33 7.85567776e-09 -3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 -3.48257604e-09] [ 1.04116272e-32 7.85567776e-09 3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 3.48257604e-09] [ 3.90436021e-33 7.85567776e-09 -3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 -3.48257604e-09]] stress = [-3.09227739e-10 -1.12507251e-10 -1.82522323e-10 0.00000000e+00 0.00000000e+00 -1.55000561e-34] energy per atom = -1.6998422819233003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.