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: EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_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 10:54:28 -107.926862 1.215868 BFGS: 1 10:54:28 -108.049165 1.217204 BFGS: 2 10:54:29 -108.346496 1.205714 BFGS: 3 10:54:29 -108.583395 1.181986 BFGS: 4 10:54:29 -108.774542 1.150410 BFGS: 5 10:54:30 -108.932021 1.112963 BFGS: 6 10:54:30 -109.065911 1.071092 BFGS: 7 10:54:31 -109.184836 1.027434 BFGS: 8 10:54:31 -109.296081 0.984866 BFGS: 9 10:54:31 -109.403964 0.943312 BFGS: 10 10:54:32 -109.510646 0.902721 BFGS: 11 10:54:32 -109.617087 0.863307 BFGS: 12 10:54:32 -109.723543 0.825256 BFGS: 13 10:54:33 -109.829785 0.799940 BFGS: 14 10:54:33 -109.935320 0.784001 BFGS: 15 10:54:33 -110.039550 0.759305 BFGS: 16 10:54:34 -110.141837 0.727310 BFGS: 17 10:54:34 -110.241545 0.689250 BFGS: 18 10:54:35 -110.338108 0.646116 BFGS: 19 10:54:35 -110.430976 0.598718 BFGS: 20 10:54:35 -110.519655 0.547988 BFGS: 21 10:54:36 -110.603778 0.496407 BFGS: 22 10:54:36 -110.683149 0.449572 BFGS: 23 10:54:36 -110.757598 0.410550 BFGS: 24 10:54:37 -110.826937 0.371299 BFGS: 25 10:54:37 -110.890945 0.340059 BFGS: 26 10:54:37 -110.949342 0.322706 BFGS: 27 10:54:37 -111.001808 0.303275 BFGS: 28 10:54:38 -111.047922 0.279598 BFGS: 29 10:54:38 -111.086820 0.248333 BFGS: 30 10:54:39 -111.117278 0.207043 BFGS: 31 10:54:39 -111.137659 0.150963 BFGS: 32 10:54:39 -111.145554 0.103364 BFGS: 33 10:54:40 -111.149071 0.101437 BFGS: 34 10:54:40 -111.158861 0.080980 BFGS: 35 10:54:40 -111.161101 0.070115 BFGS: 36 10:54:41 -111.163138 0.082270 BFGS: 37 10:54:41 -111.165750 0.085130 BFGS: 38 10:54:42 -111.169438 0.080862 BFGS: 39 10:54:42 -111.172750 0.118341 BFGS: 40 10:54:43 -111.175417 0.118741 BFGS: 41 10:54:43 -111.177658 0.091982 BFGS: 42 10:54:43 -111.179820 0.068610 BFGS: 43 10:54:44 -111.181284 0.056294 BFGS: 44 10:54:44 -111.181894 0.044317 BFGS: 45 10:54:44 -111.182183 0.038106 BFGS: 46 10:54:45 -111.182433 0.035237 BFGS: 47 10:54:45 -111.182638 0.035672 BFGS: 48 10:54:46 -111.182783 0.037635 BFGS: 49 10:54:46 -111.182911 0.039004 BFGS: 50 10:54:46 -111.183087 0.038663 BFGS: 51 10:54:47 -111.183354 0.034803 BFGS: 52 10:54:47 -111.183709 0.026446 BFGS: 53 10:54:47 -111.184068 0.031346 BFGS: 54 10:54:48 -111.184327 0.023255 BFGS: 55 10:54:48 -111.184476 0.013672 BFGS: 56 10:54:48 -111.184554 0.012921 BFGS: 57 10:54:49 -111.184606 0.010827 BFGS: 58 10:54:49 -111.184653 0.008238 BFGS: 59 10:54:49 -111.184686 0.004642 BFGS: 60 10:54:50 -111.184698 0.001233 BFGS: 61 10:54:50 -111.184700 0.000344 BFGS: 62 10:54:50 -111.184700 0.000086 BFGS: 63 10:54:51 -111.184700 0.000047 BFGS: 64 10:54:51 -111.184700 0.000032 BFGS: 65 10:54:52 -111.184700 0.000024 BFGS: 66 10:54:52 -111.184700 0.000013 BFGS: 67 10:54:52 -111.184700 0.000003 BFGS: 68 10:54:53 -111.184700 0.000000 BFGS: 69 10:54:53 -111.184700 0.000000 BFGS: 70 10:54:53 -111.184700 0.000000 Minimization converged after 70 steps. Maximum force component: 2.345169033264298e-09 eV/Angstrom Maximum stress component: 4.819573647063378e-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 = [[4.02976390e-01 4.02976390e-01 0.00000000e+00] [5.97023610e-01 5.97023610e-01 4.01362034e-33] [9.70236105e-02 9.02976390e-01 5.00000000e-01] [9.02976390e-01 9.70236105e-02 5.00000000e-01] [4.69045551e-01 1.32790762e-01 0.00000000e+00] [5.30954449e-01 8.67209238e-01 9.03064577e-33] [3.67209238e-01 9.69045551e-01 5.00000000e-01] [6.32790762e-01 3.09544486e-02 5.00000000e-01] [3.09544486e-02 6.32790762e-01 5.00000000e-01] [9.69045551e-01 3.67209238e-01 5.00000000e-01] [1.32790762e-01 4.69045551e-01 2.84298107e-33] [8.67209238e-01 5.30954449e-01 0.00000000e+00] [7.50577721e-01 5.62300088e-02 3.57463062e-33] [2.49422279e-01 9.43769991e-01 0.00000000e+00] [4.43769991e-01 2.50577721e-01 5.00000000e-01] [5.56230009e-01 7.49422279e-01 5.00000000e-01] [7.49422279e-01 5.56230009e-01 5.00000000e-01] [2.50577721e-01 4.43769991e-01 5.00000000e-01] [5.62300088e-02 7.50577721e-01 0.00000000e+00] [9.43769991e-01 2.49422279e-01 1.25425636e-33] [1.88658100e-01 1.88658100e-01 2.51739382e-01] [8.11341900e-01 8.11341900e-01 2.51739382e-01] [3.11341900e-01 6.88658100e-01 7.51739382e-01] [6.88658100e-01 3.11341900e-01 7.51739382e-01] [3.11341900e-01 6.88658100e-01 2.48260618e-01] [6.88658100e-01 3.11341900e-01 2.48260618e-01] [1.88658100e-01 1.88658100e-01 7.48260618e-01] [8.11341900e-01 8.11341900e-01 7.48260618e-01]] cellpar = Cell([[8.601912354521263, 1.0587749079700612e-35, 1.1538247470257142e-31], [2.345657506151733e-36, 8.601912354521268, 1.2550785512414e-17], [3.970631337088156e-32, 6.415001535105223e-18, 4.606546184228418]]) forces = [[-5.00591096e-11 -5.00591096e-11 -7.30964859e-29] [ 5.00591096e-11 5.00591096e-11 7.30680959e-29] [ 5.00591096e-11 -5.00591096e-11 -7.30113158e-29] [-5.00591096e-11 5.00591096e-11 7.30964859e-29] [ 1.04371728e-10 2.34516903e-09 3.42176394e-27] [-1.04371728e-10 -2.34516903e-09 -3.42176394e-27] [-2.34516903e-09 1.04371728e-10 1.52342356e-28] [ 2.34516903e-09 -1.04371728e-10 -1.52399136e-28] [-1.04371728e-10 2.34516903e-09 3.42176394e-27] [ 1.04371728e-10 -2.34516903e-09 -3.42176394e-27] [ 2.34516903e-09 1.04371728e-10 1.52285576e-28] [-2.34516903e-09 -1.04371728e-10 -1.52342356e-28] [ 1.92177994e-12 1.02168442e-10 1.48957268e-28] [-1.92177994e-12 -1.02168442e-10 -1.49070828e-28] [-1.02168442e-10 1.92177994e-12 2.86079001e-30] [ 1.02168442e-10 -1.92177994e-12 -2.80400995e-30] [-1.92177994e-12 1.02168442e-10 1.49070828e-28] [ 1.92177994e-12 -1.02168442e-10 -1.48957268e-28] [ 1.02168442e-10 1.92177994e-12 2.74722988e-30] [-1.02168442e-10 -1.92177994e-12 -2.86079001e-30] [-1.27235656e-10 -1.27235656e-10 1.68317629e-09] [ 1.27235656e-10 1.27235656e-10 1.68317629e-09] [ 1.27235656e-10 -1.27235656e-10 1.68317629e-09] [-1.27235656e-10 1.27235656e-10 1.68317629e-09] [ 1.27235656e-10 -1.27235656e-10 -1.68317629e-09] [-1.27235656e-10 1.27235656e-10 -1.68317629e-09] [-1.27235656e-10 -1.27235656e-10 -1.68317629e-09] [ 1.27235656e-10 1.27235656e-10 -1.68317629e-09]] stress = [-4.81957365e-11 -4.81957365e-11 -1.11387331e-11 -1.25981159e-26 3.87890397e-43 -4.61244896e-59] energy per atom = -3.9708821342698615 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26 Potential info: Fe Mendelev potential Atomic number: 26