element(s): ['Fe', 'P'] AFLOW prototype label: A2B_hP9_189_fg_ad Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4943', '0.52673883', '0.41418679', '0.73946286'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P'] representative atom coordinates = [[0.58581321 0. 0. ] [0.26053714 0. 0.5 ] [0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 189 cell = [[6.4943, 0, 0], [-3.24715, 5.6242287797973, 0], [0, 0, 3.4208]] ========================================= Step Time Energy fmax BFGS: 0 00:06:21 -27.721820 1.7750 BFGS: 1 00:06:21 -27.866222 1.7154 BFGS: 2 00:06:21 -28.132248 1.5917 BFGS: 3 00:06:21 -28.375051 1.4597 BFGS: 4 00:06:21 -28.595477 1.3221 BFGS: 5 00:06:21 -28.794374 1.2528 BFGS: 6 00:06:21 -28.972099 1.1890 BFGS: 7 00:06:21 -29.128521 1.1184 BFGS: 8 00:06:21 -29.263349 1.0380 BFGS: 9 00:06:21 -29.372564 0.9405 BFGS: 10 00:06:21 -29.456355 0.8309 BFGS: 11 00:06:21 -29.516083 0.7113 BFGS: 12 00:06:21 -29.553959 0.5813 BFGS: 13 00:06:21 -29.574444 0.4420 BFGS: 14 00:06:21 -29.586326 0.3472 BFGS: 15 00:06:21 -29.607144 0.3409 BFGS: 16 00:06:21 -29.633528 0.3760 BFGS: 17 00:06:21 -29.661632 0.3050 BFGS: 18 00:06:21 -29.670168 0.1892 BFGS: 19 00:06:21 -29.674384 0.2115 BFGS: 20 00:06:21 -29.681498 0.2567 BFGS: 21 00:06:21 -29.694330 0.2545 BFGS: 22 00:06:21 -29.704623 0.1584 BFGS: 23 00:06:21 -29.708648 0.0450 BFGS: 24 00:06:21 -29.709162 0.0355 BFGS: 25 00:06:21 -29.709324 0.0250 BFGS: 26 00:06:21 -29.709359 0.0192 BFGS: 27 00:06:21 -29.709414 0.0034 BFGS: 28 00:06:21 -29.709420 0.0010 BFGS: 29 00:06:21 -29.709421 0.0001 BFGS: 30 00:06:21 -29.709421 0.0000 BFGS: 31 00:06:21 -29.709421 0.0000 BFGS: 32 00:06:21 -29.709421 0.0000 BFGS: 33 00:06:21 -29.709421 0.0000 Minimization converged after 33 steps. Maximum force component: 2.3099917915266528e-10 eV/Angstrom Maximum stress component: 1.2306664185678516e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P'] basis = [[6.02445103e-01 0.00000000e+00 2.63218947e-36] [1.00000000e+00 6.02445103e-01 3.29134534e-35] [3.97554897e-01 3.97554897e-01 8.81930543e-36] [2.65004376e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.65004376e-01 5.00000000e-01] [7.34995624e-01 7.34995624e-01 5.00000000e-01] [6.83813821e-17 2.57749713e-37 7.53003227e-70] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01]] cellpar = Cell([[6.177671713468907, 1.112731964749336e-17, 8.668949539962362e-38], [-3.0888358567344536, 5.350020640104616, 1.6447672163996322e-37], [-2.7487084094557345e-37, 8.435060091352431e-38, 3.0786771709960505]]) forces = [[ 7.52450243e-11 1.35312710e-28 1.05589185e-48] [-3.76225121e-11 6.51641025e-11 2.00335264e-48] [-3.76225121e-11 -6.51641025e-11 -3.05924448e-48] [-2.30999179e-10 -4.16211250e-28 -3.24154523e-48] [ 1.15499590e-10 -2.00051157e-10 -6.15021151e-48] [ 1.15499590e-10 2.00051157e-10 9.39175674e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.90364207e-32 -3.29720479e-32 -1.01366606e-69] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.46319785e-11 2.46319785e-11 1.23066642e-10 -4.42812573e-48 8.28093632e-49 4.55626174e-27] energy per atom = -3.3010467390878624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0