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 17:39:19 -107.926862 1.2159 BFGS: 1 17:39:19 -108.049165 1.2172 BFGS: 2 17:39:19 -108.346496 1.2057 BFGS: 3 17:39:19 -108.583395 1.1820 BFGS: 4 17:39:19 -108.774542 1.1504 BFGS: 5 17:39:19 -108.932021 1.1130 BFGS: 6 17:39:19 -109.065911 1.0711 BFGS: 7 17:39:19 -109.184836 1.0274 BFGS: 8 17:39:19 -109.296081 0.9849 BFGS: 9 17:39:19 -109.403964 0.9433 BFGS: 10 17:39:19 -109.510646 0.9027 BFGS: 11 17:39:19 -109.617087 0.8633 BFGS: 12 17:39:19 -109.723543 0.8253 BFGS: 13 17:39:19 -109.829785 0.7999 BFGS: 14 17:39:19 -109.935320 0.7840 BFGS: 15 17:39:19 -110.039550 0.7593 BFGS: 16 17:39:19 -110.141837 0.7273 BFGS: 17 17:39:19 -110.241545 0.6893 BFGS: 18 17:39:20 -110.338108 0.6461 BFGS: 19 17:39:20 -110.430976 0.5987 BFGS: 20 17:39:20 -110.519655 0.5480 BFGS: 21 17:39:20 -110.603778 0.4964 BFGS: 22 17:39:20 -110.683149 0.4496 BFGS: 23 17:39:20 -110.757598 0.4105 BFGS: 24 17:39:20 -110.826937 0.3713 BFGS: 25 17:39:20 -110.890945 0.3401 BFGS: 26 17:39:20 -110.949342 0.3227 BFGS: 27 17:39:20 -111.001808 0.3033 BFGS: 28 17:39:20 -111.047922 0.2796 BFGS: 29 17:39:20 -111.086820 0.2483 BFGS: 30 17:39:20 -111.117278 0.2070 BFGS: 31 17:39:20 -111.137659 0.1510 BFGS: 32 17:39:20 -111.145554 0.1034 BFGS: 33 17:39:20 -111.149071 0.1014 BFGS: 34 17:39:20 -111.158861 0.0810 BFGS: 35 17:39:20 -111.161101 0.0701 BFGS: 36 17:39:20 -111.163138 0.0823 BFGS: 37 17:39:20 -111.165750 0.0851 BFGS: 38 17:39:20 -111.169438 0.0809 BFGS: 39 17:39:20 -111.172750 0.1183 BFGS: 40 17:39:20 -111.175417 0.1187 BFGS: 41 17:39:20 -111.177658 0.0920 BFGS: 42 17:39:20 -111.179820 0.0686 BFGS: 43 17:39:20 -111.181284 0.0563 BFGS: 44 17:39:20 -111.181894 0.0443 BFGS: 45 17:39:20 -111.182183 0.0381 BFGS: 46 17:39:20 -111.182433 0.0352 BFGS: 47 17:39:20 -111.182638 0.0357 BFGS: 48 17:39:20 -111.182783 0.0376 BFGS: 49 17:39:20 -111.182911 0.0390 BFGS: 50 17:39:20 -111.183087 0.0387 BFGS: 51 17:39:20 -111.183354 0.0348 BFGS: 52 17:39:20 -111.183709 0.0264 BFGS: 53 17:39:20 -111.184068 0.0313 BFGS: 54 17:39:20 -111.184327 0.0233 BFGS: 55 17:39:20 -111.184476 0.0137 BFGS: 56 17:39:20 -111.184554 0.0129 BFGS: 57 17:39:20 -111.184606 0.0108 BFGS: 58 17:39:20 -111.184653 0.0082 BFGS: 59 17:39:20 -111.184686 0.0046 BFGS: 60 17:39:20 -111.184698 0.0012 BFGS: 61 17:39:20 -111.184700 0.0003 BFGS: 62 17:39:20 -111.184700 0.0001 BFGS: 63 17:39:20 -111.184700 0.0000 BFGS: 64 17:39:20 -111.184700 0.0000 BFGS: 65 17:39:20 -111.184700 0.0000 BFGS: 66 17:39:20 -111.184700 0.0000 BFGS: 67 17:39:20 -111.184700 0.0000 BFGS: 68 17:39:20 -111.184700 0.0000 BFGS: 69 17:39:20 -111.184700 0.0000 BFGS: 70 17:39:20 -111.184700 0.0000 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