element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 09:54:22 -113.842341 1.496841 BFGS: 1 09:54:22 -113.946528 1.481096 BFGS: 2 09:54:22 -114.173453 1.441965 BFGS: 3 09:54:22 -114.381672 1.400185 BFGS: 4 09:54:22 -114.573902 1.356284 BFGS: 5 09:54:22 -114.752526 1.310714 BFGS: 6 09:54:23 -114.919627 1.263892 BFGS: 7 09:54:23 -115.076997 1.216183 BFGS: 8 09:54:23 -115.226142 1.167856 BFGS: 9 09:54:23 -115.368290 1.119108 BFGS: 10 09:54:23 -115.504412 1.070077 BFGS: 11 09:54:24 -115.635246 1.020854 BFGS: 12 09:54:24 -115.761329 0.971493 BFGS: 13 09:54:24 -115.883021 0.922019 BFGS: 14 09:54:24 -116.000536 0.872431 BFGS: 15 09:54:24 -116.113962 0.822711 BFGS: 16 09:54:24 -116.223281 0.772826 BFGS: 17 09:54:24 -116.328386 0.722733 BFGS: 18 09:54:24 -116.429097 0.672378 BFGS: 19 09:54:24 -116.525168 0.621703 BFGS: 20 09:54:24 -116.616300 0.570646 BFGS: 21 09:54:24 -116.702147 0.519142 BFGS: 22 09:54:24 -116.782325 0.467126 BFGS: 23 09:54:24 -116.856410 0.440546 BFGS: 24 09:54:24 -116.923946 0.410424 BFGS: 25 09:54:25 -116.984625 0.375435 BFGS: 26 09:54:25 -117.040750 0.337153 BFGS: 27 09:54:25 -117.091142 0.297865 BFGS: 28 09:54:25 -117.132550 0.253521 BFGS: 29 09:54:25 -117.162955 0.199987 BFGS: 30 09:54:25 -117.181889 0.179377 BFGS: 31 09:54:25 -117.188881 0.214514 BFGS: 32 09:54:25 -117.191804 0.215450 BFGS: 33 09:54:25 -117.197542 0.191918 BFGS: 34 09:54:25 -117.199963 0.163672 BFGS: 35 09:54:25 -117.201705 0.137246 BFGS: 36 09:54:25 -117.203845 0.111076 BFGS: 37 09:54:25 -117.207687 0.098186 BFGS: 38 09:54:25 -117.211985 0.084057 BFGS: 39 09:54:25 -117.215169 0.065666 BFGS: 40 09:54:25 -117.217226 0.064956 BFGS: 41 09:54:25 -117.219233 0.060278 BFGS: 42 09:54:26 -117.221609 0.059828 BFGS: 43 09:54:26 -117.223652 0.043364 BFGS: 44 09:54:26 -117.224596 0.038623 BFGS: 45 09:54:26 -117.224937 0.031345 BFGS: 46 09:54:26 -117.225201 0.023420 BFGS: 47 09:54:26 -117.225461 0.015205 BFGS: 48 09:54:26 -117.225605 0.010630 BFGS: 49 09:54:26 -117.225664 0.008831 BFGS: 50 09:54:26 -117.225705 0.008928 BFGS: 51 09:54:26 -117.225772 0.008966 BFGS: 52 09:54:26 -117.225862 0.013909 BFGS: 53 09:54:26 -117.225952 0.016055 BFGS: 54 09:54:26 -117.226015 0.012363 BFGS: 55 09:54:26 -117.226055 0.006970 BFGS: 56 09:54:26 -117.226081 0.004626 BFGS: 57 09:54:26 -117.226096 0.004735 BFGS: 58 09:54:26 -117.226104 0.003806 BFGS: 59 09:54:26 -117.226108 0.002248 BFGS: 60 09:54:26 -117.226109 0.001304 BFGS: 61 09:54:26 -117.226109 0.000596 BFGS: 62 09:54:26 -117.226110 0.000395 BFGS: 63 09:54:26 -117.226110 0.000147 BFGS: 64 09:54:26 -117.226110 0.000040 BFGS: 65 09:54:26 -117.226110 0.000017 BFGS: 66 09:54:26 -117.226110 0.000004 BFGS: 67 09:54:27 -117.226110 0.000000 BFGS: 68 09:54:27 -117.226110 0.000000 BFGS: 69 09:54:27 -117.226110 0.000000 Minimization converged after 69 steps. Maximum force component: 6.719170018472856e-09 eV/Angstrom Maximum stress component: 7.208052051609152e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.02506824e-01 4.02506824e-01 7.97940552e-33] [5.97493176e-01 5.97493176e-01 0.00000000e+00] [9.74931755e-02 9.02506824e-01 5.00000000e-01] [9.02506824e-01 9.74931755e-02 5.00000000e-01] [4.70538787e-01 1.32976080e-01 0.00000000e+00] [5.29461213e-01 8.67023920e-01 9.97425690e-33] [3.67023920e-01 9.70538787e-01 5.00000000e-01] [6.32976080e-01 2.94612127e-02 5.00000000e-01] [2.94612127e-02 6.32976080e-01 5.00000000e-01] [9.70538787e-01 3.67023920e-01 5.00000000e-01] [1.32976080e-01 4.70538787e-01 0.00000000e+00] [8.67023920e-01 5.29461213e-01 4.98712845e-33] [7.54617160e-01 5.33128931e-02 9.55866287e-34] [2.45382840e-01 9.46687107e-01 0.00000000e+00] [4.46687107e-01 2.54617160e-01 5.00000000e-01] [5.53312893e-01 7.45382840e-01 5.00000000e-01] [7.45382840e-01 5.53312893e-01 5.00000000e-01] [2.54617160e-01 4.46687107e-01 5.00000000e-01] [5.33128931e-02 7.54617160e-01 0.00000000e+00] [9.46687107e-01 2.45382840e-01 4.98712845e-33] [1.91973847e-01 1.91973847e-01 2.53199340e-01] [8.08026153e-01 8.08026153e-01 2.53199340e-01] [3.08026153e-01 6.91973847e-01 7.53199340e-01] [6.91973847e-01 3.08026153e-01 7.53199340e-01] [3.08026153e-01 6.91973847e-01 2.46800660e-01] [6.91973847e-01 3.08026153e-01 2.46800660e-01] [1.91973847e-01 1.91973847e-01 7.46800660e-01] [8.08026153e-01 8.08026153e-01 7.46800660e-01]] cellpar = Cell([[8.613067219385437, 4.316349892632937e-36, 7.349870177057728e-32], [5.7719171665749336e-36, 8.61306721938544, 2.4307571473101395e-17], [3.441486130475792e-32, 1.2569428142642139e-17, 4.634161633152791]]) forces = [[ 1.87533934e-09 1.87533934e-09 5.29253254e-27] [-1.87533934e-09 -1.87533934e-09 -5.29253330e-27] [-1.87533934e-09 1.87533934e-09 5.29253330e-27] [ 1.87533934e-09 -1.87533934e-09 -5.29253330e-27] [ 5.52593424e-10 -2.14028147e-09 -6.04024600e-27] [-5.52593424e-10 2.14028147e-09 6.04024600e-27] [ 2.14028147e-09 5.52593424e-10 1.55951461e-27] [-2.14028147e-09 -5.52593424e-10 -1.55948605e-27] [-5.52593424e-10 -2.14028147e-09 -6.04025492e-27] [ 5.52593424e-10 2.14028147e-09 6.04024600e-27] [-2.14028147e-09 5.52593424e-10 1.55950033e-27] [ 2.14028147e-09 -5.52593424e-10 -1.55950033e-27] [ 1.81747869e-09 -1.99615128e-09 -5.63349270e-27] [-1.81747869e-09 1.99615128e-09 5.63355696e-27] [ 1.99615128e-09 1.81747869e-09 5.12924050e-27] [-1.99615128e-09 -1.81747869e-09 -5.12929762e-27] [-1.81747869e-09 -1.99615128e-09 -5.63351412e-27] [ 1.81747869e-09 1.99615128e-09 5.63348556e-27] [-1.99615128e-09 1.81747869e-09 5.12928334e-27] [ 1.99615128e-09 -1.81747869e-09 -5.12925478e-27] [-8.30010847e-10 -8.30010847e-10 -6.71917002e-09] [ 8.30010847e-10 8.30010847e-10 -6.71917002e-09] [ 8.30010847e-10 -8.30010847e-10 -6.71917002e-09] [-8.30010847e-10 8.30010847e-10 -6.71917002e-09] [ 8.30010847e-10 -8.30010847e-10 6.71917002e-09] [-8.30010847e-10 8.30010847e-10 6.71917002e-09] [-8.30010847e-10 -8.30010847e-10 6.71917002e-09] [ 8.30010847e-10 8.30010847e-10 6.71917002e-09]] stress = [ 3.43480526e-11 3.43480526e-11 -7.20805205e-11 -7.71908699e-27 -1.54405033e-34 -1.18315561e-50] energy per atom = -4.1866467750245056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0