element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 17:32:42 -155.183024 0.7949 BFGS: 1 17:32:42 -155.264128 0.4886 BFGS: 2 17:32:42 -155.367705 0.4781 BFGS: 3 17:32:42 -155.399843 0.4370 BFGS: 4 17:32:42 -155.459553 0.3726 BFGS: 5 17:32:42 -155.468383 0.3755 BFGS: 6 17:32:42 -155.474778 0.3585 BFGS: 7 17:32:42 -155.481606 0.3168 BFGS: 8 17:32:42 -155.493245 0.2094 BFGS: 9 17:32:42 -155.501637 0.1130 BFGS: 10 17:32:42 -155.506823 0.1002 BFGS: 11 17:32:42 -155.510285 0.0940 BFGS: 12 17:32:42 -155.513069 0.0943 BFGS: 13 17:32:42 -155.514966 0.0965 BFGS: 14 17:32:42 -155.516301 0.0942 BFGS: 15 17:32:42 -155.517492 0.0835 BFGS: 16 17:32:42 -155.518392 0.0643 BFGS: 17 17:32:42 -155.519046 0.0410 BFGS: 18 17:32:42 -155.519533 0.0360 BFGS: 19 17:32:42 -155.519857 0.0273 BFGS: 20 17:32:42 -155.520012 0.0121 BFGS: 21 17:32:42 -155.520048 0.0046 BFGS: 22 17:32:42 -155.520051 0.0008 BFGS: 23 17:32:42 -155.520052 0.0006 BFGS: 24 17:32:42 -155.520052 0.0005 BFGS: 25 17:32:42 -155.520052 0.0006 BFGS: 26 17:32:42 -155.520052 0.0007 BFGS: 27 17:32:42 -155.520052 0.0005 BFGS: 28 17:32:42 -155.520053 0.0002 BFGS: 29 17:32:42 -155.520053 0.0000 BFGS: 30 17:32:42 -155.520053 0.0000 BFGS: 31 17:32:42 -155.520053 0.0000 BFGS: 32 17:32:42 -155.520053 0.0000 BFGS: 33 17:32:42 -155.520053 0.0000 Minimization converged after 33 steps. Maximum force component: 1.887488595975206e-09 eV/Angstrom Maximum stress component: 4.7205973791019145e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.08933584e-01 6.08933584e-01 4.80743336e-33] [3.91066416e-01 3.91066416e-01 0.00000000e+00] [8.91066416e-01 1.08933584e-01 5.00000000e-01] [1.08933584e-01 8.91066416e-01 5.00000000e-01] [9.30236312e-01 2.59951591e-01 0.00000000e+00] [6.97636879e-02 7.40048409e-01 6.80558467e-33] [2.40048409e-01 4.30236312e-01 5.00000000e-01] [7.59951591e-01 5.69763688e-01 5.00000000e-01] [5.69763688e-01 7.59951591e-01 5.00000000e-01] [4.30236312e-01 2.40048409e-01 5.00000000e-01] [2.59951591e-01 9.30236312e-01 3.56106175e-34] [7.40048409e-01 6.97636879e-02 0.00000000e+00] [8.79282671e-01 5.35030458e-01 2.92798410e-33] [1.20717329e-01 4.64969542e-01 0.00000000e+00] [9.64969542e-01 3.79282671e-01 5.00000000e-01] [3.50304584e-02 6.20717329e-01 5.00000000e-01] [6.20717329e-01 3.50304584e-02 5.00000000e-01] [3.79282671e-01 9.64969542e-01 5.00000000e-01] [5.35030458e-01 8.79282671e-01 0.00000000e+00] [4.64969542e-01 1.20717329e-01 1.55301860e-33]] cellpar = Cell([[10.593246284687211, -7.061157450179207e-36, -9.829828956181317e-32], [1.0914729454762663e-35, 10.593246284687211, 1.4136041852691579e-18], [5.572716769739255e-32, 6.419059585088703e-19, 4.8674723224249865]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.48576319e-09 -1.48576319e-09 -1.98161053e-28] [ 1.48576319e-09 1.48576319e-09 1.98326042e-28] [ 1.48576319e-09 -1.48576319e-09 -1.98266046e-28] [-1.48576319e-09 1.48576319e-09 1.98206050e-28] [-1.06238291e-09 -3.68332831e-10 -4.90317801e-29] [ 1.06238291e-09 3.68332831e-10 4.91517725e-29] [ 3.68332831e-10 -1.06238291e-09 -1.41828524e-28] [-3.68332831e-10 1.06238291e-09 1.41708531e-28] [ 1.06238291e-09 -3.68332831e-10 -4.91517725e-29] [-1.06238291e-09 3.68332831e-10 4.90317801e-29] [-3.68332831e-10 -1.06238291e-09 -1.41708531e-28] [ 3.68332831e-10 1.06238291e-09 1.41768528e-28] [-1.88748860e-09 -1.18650920e-09 -1.58332425e-28] [ 1.88748860e-09 1.18650920e-09 1.58309927e-28] [ 1.18650920e-09 -1.88748860e-09 -2.51873855e-28] [-1.18650920e-09 1.88748860e-09 2.51993847e-28] [ 1.88748860e-09 -1.18650920e-09 -1.58362424e-28] [-1.88748860e-09 1.18650920e-09 1.58362424e-28] [-1.18650920e-09 -1.88748860e-09 -2.51933851e-28] [ 1.18650920e-09 1.88748860e-09 2.51873855e-28]] stress = [-1.15763360e-11 -1.15763360e-11 4.72059738e-11 7.22441810e-27 -5.97623830e-35 -9.14605507e-51] energy per atom = -7.069093298424164 =============================================== 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