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_002 ==== 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 17:40:33 -113.842341 1.4968 BFGS: 1 17:40:33 -113.946528 1.4811 BFGS: 2 17:40:33 -114.173453 1.4420 BFGS: 3 17:40:34 -114.381672 1.4002 BFGS: 4 17:40:34 -114.573902 1.3563 BFGS: 5 17:40:34 -114.752526 1.3107 BFGS: 6 17:40:35 -114.919627 1.2639 BFGS: 7 17:40:35 -115.076997 1.2162 BFGS: 8 17:40:35 -115.226142 1.1679 BFGS: 9 17:40:35 -115.368290 1.1191 BFGS: 10 17:40:35 -115.504412 1.0701 BFGS: 11 17:40:35 -115.635246 1.0209 BFGS: 12 17:40:35 -115.761329 0.9715 BFGS: 13 17:40:35 -115.883021 0.9220 BFGS: 14 17:40:35 -116.000536 0.8724 BFGS: 15 17:40:36 -116.113962 0.8227 BFGS: 16 17:40:36 -116.223281 0.7728 BFGS: 17 17:40:36 -116.328386 0.7227 BFGS: 18 17:40:36 -116.429097 0.6724 BFGS: 19 17:40:36 -116.525168 0.6217 BFGS: 20 17:40:36 -116.616300 0.5706 BFGS: 21 17:40:36 -116.702147 0.5191 BFGS: 22 17:40:36 -116.782325 0.4671 BFGS: 23 17:40:36 -116.856410 0.4405 BFGS: 24 17:40:36 -116.923946 0.4104 BFGS: 25 17:40:36 -116.984625 0.3754 BFGS: 26 17:40:36 -117.040750 0.3372 BFGS: 27 17:40:36 -117.091142 0.2979 BFGS: 28 17:40:36 -117.132550 0.2535 BFGS: 29 17:40:36 -117.162955 0.2000 BFGS: 30 17:40:36 -117.181889 0.1794 BFGS: 31 17:40:36 -117.188881 0.2145 BFGS: 32 17:40:36 -117.191804 0.2154 BFGS: 33 17:40:36 -117.197542 0.1919 BFGS: 34 17:40:36 -117.199963 0.1637 BFGS: 35 17:40:36 -117.201705 0.1372 BFGS: 36 17:40:36 -117.203845 0.1111 BFGS: 37 17:40:36 -117.207687 0.0982 BFGS: 38 17:40:36 -117.211985 0.0841 BFGS: 39 17:40:36 -117.215169 0.0657 BFGS: 40 17:40:37 -117.217226 0.0650 BFGS: 41 17:40:37 -117.219233 0.0603 BFGS: 42 17:40:37 -117.221609 0.0598 BFGS: 43 17:40:37 -117.223652 0.0434 BFGS: 44 17:40:37 -117.224596 0.0386 BFGS: 45 17:40:37 -117.224937 0.0313 BFGS: 46 17:40:37 -117.225201 0.0234 BFGS: 47 17:40:37 -117.225461 0.0152 BFGS: 48 17:40:37 -117.225605 0.0106 BFGS: 49 17:40:37 -117.225664 0.0088 BFGS: 50 17:40:37 -117.225705 0.0089 BFGS: 51 17:40:37 -117.225772 0.0090 BFGS: 52 17:40:37 -117.225862 0.0139 BFGS: 53 17:40:37 -117.225952 0.0161 BFGS: 54 17:40:37 -117.226015 0.0124 BFGS: 55 17:40:37 -117.226055 0.0070 BFGS: 56 17:40:37 -117.226081 0.0046 BFGS: 57 17:40:37 -117.226096 0.0047 BFGS: 58 17:40:37 -117.226104 0.0038 BFGS: 59 17:40:37 -117.226108 0.0022 BFGS: 60 17:40:37 -117.226109 0.0013 BFGS: 61 17:40:37 -117.226109 0.0006 BFGS: 62 17:40:37 -117.226110 0.0004 BFGS: 63 17:40:37 -117.226110 0.0001 BFGS: 64 17:40:37 -117.226110 0.0000 BFGS: 65 17:40:37 -117.226110 0.0000 BFGS: 66 17:40:37 -117.226110 0.0000 BFGS: 67 17:40:37 -117.226110 0.0000 BFGS: 68 17:40:38 -117.226110 0.0000 BFGS: 69 17:40:38 -117.226110 0.0000 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