element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 17:42:49 -235.485447 2.1672 BFGS: 1 17:42:50 -235.883892 2.0280 BFGS: 2 17:42:50 -236.325107 1.7976 BFGS: 3 17:42:50 -236.606059 1.6007 BFGS: 4 17:42:50 -236.809524 1.4127 BFGS: 5 17:42:50 -236.966047 1.2282 BFGS: 6 17:42:50 -237.091638 1.0514 BFGS: 7 17:42:50 -237.196631 0.8836 BFGS: 8 17:42:50 -237.285928 0.7271 BFGS: 9 17:42:50 -237.361488 0.5811 BFGS: 10 17:42:50 -237.424027 0.4889 BFGS: 11 17:42:50 -237.474142 0.3792 BFGS: 12 17:42:51 -237.513054 0.2555 BFGS: 13 17:42:51 -237.543471 0.2439 BFGS: 14 17:42:51 -237.567832 0.2696 BFGS: 15 17:42:51 -237.590095 0.2953 BFGS: 16 17:42:51 -237.613035 0.2659 BFGS: 17 17:42:51 -237.645867 0.2804 BFGS: 18 17:42:51 -237.660670 0.2105 BFGS: 19 17:42:51 -237.671145 0.0999 BFGS: 20 17:42:51 -237.678864 0.1097 BFGS: 21 17:42:51 -237.682019 0.1428 BFGS: 22 17:42:51 -237.683852 0.1608 BFGS: 23 17:42:51 -237.685399 0.1605 BFGS: 24 17:42:51 -237.687063 0.1435 BFGS: 25 17:42:51 -237.688608 0.1177 BFGS: 26 17:42:51 -237.690787 0.0815 BFGS: 27 17:42:51 -237.693702 0.0757 BFGS: 28 17:42:51 -237.696468 0.0509 BFGS: 29 17:42:51 -237.698014 0.0494 BFGS: 30 17:42:51 -237.698702 0.0447 BFGS: 31 17:42:51 -237.699190 0.0329 BFGS: 32 17:42:51 -237.699693 0.0258 BFGS: 33 17:42:51 -237.699992 0.0129 BFGS: 34 17:42:51 -237.700083 0.0074 BFGS: 35 17:42:51 -237.700100 0.0045 BFGS: 36 17:42:51 -237.700105 0.0021 BFGS: 37 17:42:51 -237.700107 0.0010 BFGS: 38 17:42:51 -237.700107 0.0004 BFGS: 39 17:42:51 -237.700107 0.0002 BFGS: 40 17:42:51 -237.700107 0.0001 BFGS: 41 17:42:51 -237.700107 0.0000 BFGS: 42 17:42:51 -237.700107 0.0000 BFGS: 43 17:42:51 -237.700107 0.0000 BFGS: 44 17:42:51 -237.700107 0.0000 BFGS: 45 17:42:51 -237.700107 0.0000 BFGS: 46 17:42:51 -237.700107 0.0000 Minimization converged after 46 steps. Maximum force component: 5.238291827212861e-09 eV/Angstrom Maximum stress component: 3.868048595736317e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.97594031e-01 5.97594031e-01 0.00000000e+00] [4.02405969e-01 4.02405969e-01 1.15438482e-33] [9.02405969e-01 9.75940307e-02 5.00000000e-01] [9.75940307e-02 9.02405969e-01 5.00000000e-01] [6.56496813e-02 7.35840777e-01 0.00000000e+00] [9.34350319e-01 2.64159223e-01 4.97828454e-33] [7.64159223e-01 5.65649681e-01 5.00000000e-01] [2.35840777e-01 4.34350319e-01 5.00000000e-01] [4.34350319e-01 2.35840777e-01 5.00000000e-01] [5.65649681e-01 7.64159223e-01 5.00000000e-01] [7.35840777e-01 6.56496813e-02 2.02017344e-33] [2.64159223e-01 9.34350319e-01 2.88596205e-34] [8.68005825e-01 5.46069486e-01 2.30876964e-33] [1.31994175e-01 4.53930514e-01 0.00000000e+00] [9.53930514e-01 3.68005825e-01 5.00000000e-01] [4.60694858e-02 6.31994175e-01 5.00000000e-01] [6.31994175e-01 4.60694858e-02 5.00000000e-01] [3.68005825e-01 9.53930514e-01 5.00000000e-01] [5.46069486e-01 8.68005825e-01 0.00000000e+00] [4.53930514e-01 1.31994175e-01 4.94221002e-33] [8.14919319e-01 8.14919319e-01 2.48003776e-01] [1.85080681e-01 1.85080681e-01 2.48003776e-01] [6.85080681e-01 3.14919319e-01 7.48003776e-01] [3.14919319e-01 6.85080681e-01 7.48003776e-01] [6.85080681e-01 3.14919319e-01 2.51996224e-01] [3.14919319e-01 6.85080681e-01 2.51996224e-01] [8.14919319e-01 8.14919319e-01 7.51996224e-01] [1.85080681e-01 1.85080681e-01 7.51996224e-01]] cellpar = Cell([[10.092830158198892, 1.5065007562402125e-35, 7.458542161538802e-32], [1.193836088756452e-35, 10.092830158198888, 1.0650906274403843e-17], [8.799158000517907e-32, 5.5477888739126705e-18, 5.338753342483211]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.91534686e-09 4.91534686e-09 5.18723630e-27] [-4.91534686e-09 -4.91534686e-09 -5.18717049e-27] [-4.91534686e-09 4.91534686e-09 5.18715404e-27] [ 4.91534686e-09 -4.91534686e-09 -5.18720339e-27] [ 2.64772162e-09 -9.45812007e-10 -9.98175838e-28] [-2.64772162e-09 9.45812007e-10 9.98110033e-28] [ 9.45812007e-10 2.64772162e-09 2.79420782e-27] [-9.45812007e-10 -2.64772162e-09 -2.79405976e-27] [-2.64772162e-09 -9.45812007e-10 -9.98110033e-28] [ 2.64772162e-09 9.45812007e-10 9.98208741e-28] [-9.45812007e-10 2.64772162e-09 2.79409266e-27] [ 9.45812007e-10 -2.64772162e-09 -2.79422016e-27] [-5.23829183e-09 2.50446511e-09 2.64294779e-27] [ 5.23829183e-09 -2.50446511e-09 -2.64281618e-27] [-2.50446511e-09 -5.23829183e-09 -5.52800538e-27] [ 2.50446511e-09 5.23829183e-09 5.52780797e-27] [ 5.23829183e-09 2.50446511e-09 2.64281618e-27] [-5.23829183e-09 -2.50446511e-09 -2.64294779e-27] [ 2.50446511e-09 -5.23829183e-09 -5.52781619e-27] [-2.50446511e-09 5.23829183e-09 5.52807119e-27] [-3.78012999e-09 -3.78012999e-09 1.72530852e-09] [ 3.78012999e-09 3.78012999e-09 1.72530852e-09] [ 3.78012999e-09 -3.78012999e-09 1.72530852e-09] [-3.78012999e-09 3.78012999e-09 1.72530852e-09] [ 3.78012999e-09 -3.78012999e-09 -1.72530852e-09] [-3.78012999e-09 3.78012999e-09 -1.72530852e-09] [-3.78012999e-09 -3.78012999e-09 -1.72530852e-09] [ 3.78012999e-09 3.78012999e-09 -1.72530852e-09]] stress = [-1.18942441e-11 -1.18942441e-11 -3.86804860e-11 -2.64105387e-27 9.15013770e-34 1.07559176e-63] energy per atom = -7.923336897796653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73 Potential info: Ta potential Atomic number: 73