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: SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000 ==== 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 09:54:41 -353.584095 1.009190 BFGS: 1 09:54:41 -353.650849 0.980124 BFGS: 2 09:54:41 -353.817165 0.879392 BFGS: 3 09:54:41 -353.920033 0.778500 BFGS: 4 09:54:41 -353.987663 0.676521 BFGS: 5 09:54:41 -354.040092 0.572918 BFGS: 6 09:54:41 -354.087818 0.467285 BFGS: 7 09:54:41 -354.133826 0.359138 BFGS: 8 09:54:41 -354.177143 0.300603 BFGS: 9 09:54:41 -354.213980 0.230578 BFGS: 10 09:54:41 -354.236474 0.223039 BFGS: 11 09:54:42 -354.241368 0.221722 BFGS: 12 09:54:42 -354.245182 0.197871 BFGS: 13 09:54:42 -354.246727 0.184728 BFGS: 14 09:54:42 -354.249801 0.165146 BFGS: 15 09:54:42 -354.253431 0.150534 BFGS: 16 09:54:42 -354.258492 0.135567 BFGS: 17 09:54:42 -354.263833 0.133105 BFGS: 18 09:54:42 -354.268945 0.131417 BFGS: 19 09:54:42 -354.272982 0.101047 BFGS: 20 09:54:42 -354.275887 0.072095 BFGS: 21 09:54:42 -354.277759 0.048293 BFGS: 22 09:54:42 -354.278726 0.030927 BFGS: 23 09:54:42 -354.279082 0.017062 BFGS: 24 09:54:42 -354.279214 0.019043 BFGS: 25 09:54:42 -354.279294 0.014917 BFGS: 26 09:54:42 -354.279354 0.009534 BFGS: 27 09:54:42 -354.279394 0.009171 BFGS: 28 09:54:42 -354.279427 0.010043 BFGS: 29 09:54:42 -354.279463 0.008879 BFGS: 30 09:54:42 -354.279502 0.006239 BFGS: 31 09:54:42 -354.279527 0.006063 BFGS: 32 09:54:42 -354.279540 0.004792 BFGS: 33 09:54:42 -354.279548 0.003850 BFGS: 34 09:54:42 -354.279556 0.002437 BFGS: 35 09:54:42 -354.279562 0.002006 BFGS: 36 09:54:42 -354.279564 0.001569 BFGS: 37 09:54:42 -354.279565 0.001042 BFGS: 38 09:54:42 -354.279565 0.000514 BFGS: 39 09:54:42 -354.279565 0.000126 BFGS: 40 09:54:42 -354.279565 0.000029 BFGS: 41 09:54:42 -354.279565 0.000006 BFGS: 42 09:54:42 -354.279565 0.000001 BFGS: 43 09:54:42 -354.279565 0.000000 BFGS: 44 09:54:42 -354.279565 0.000000 BFGS: 45 09:54:42 -354.279565 0.000000 BFGS: 46 09:54:42 -354.279565 0.000000 Minimization converged after 46 steps. Maximum force component: 2.9555252880481006e-09 eV/Angstrom Maximum stress component: 3.4513784611722105e-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] [6.05224500e-01 6.05224500e-01 0.00000000e+00] [3.94775500e-01 3.94775500e-01 6.94386019e-33] [8.94775500e-01 1.05224500e-01 5.00000000e-01] [1.05224500e-01 8.94775500e-01 5.00000000e-01] [6.63168319e-02 7.42417602e-01 1.57489612e-33] [9.33683168e-01 2.57582398e-01 0.00000000e+00] [7.57582398e-01 5.66316832e-01 5.00000000e-01] [2.42417602e-01 4.33683168e-01 5.00000000e-01] [4.33683168e-01 2.42417602e-01 5.00000000e-01] [5.66316832e-01 7.57582398e-01 5.00000000e-01] [7.42417602e-01 6.63168319e-02 2.02230980e-33] [2.57582398e-01 9.33683168e-01 0.00000000e+00] [8.73347386e-01 5.33489921e-01 0.00000000e+00] [1.26652614e-01 4.66510079e-01 6.37117069e-33] [9.66510079e-01 3.73347386e-01 5.00000000e-01] [3.34899206e-02 6.26652614e-01 5.00000000e-01] [6.26652614e-01 3.34899206e-02 5.00000000e-01] [3.73347386e-01 9.66510079e-01 5.00000000e-01] [5.33489921e-01 8.73347386e-01 3.43613700e-33] [4.66510079e-01 1.26652614e-01 0.00000000e+00] [8.18130515e-01 8.18130515e-01 2.53032655e-01] [1.81869485e-01 1.81869485e-01 2.53032655e-01] [6.81869485e-01 3.18130515e-01 7.53032655e-01] [3.18130515e-01 6.81869485e-01 7.53032655e-01] [6.81869485e-01 3.18130515e-01 2.46967345e-01] [3.18130515e-01 6.81869485e-01 2.46967345e-01] [8.18130515e-01 8.18130515e-01 7.46967345e-01] [1.81869485e-01 1.81869485e-01 7.46967345e-01]] cellpar = Cell([[10.15247499458109, 1.4991717127968114e-35, -5.667453569265534e-32], [1.9915875302389985e-35, 10.152474994581086, 5.16965059824692e-18], [-3.915249491396282e-32, 2.605582769880388e-18, 5.3807305913520995]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51108118e-09 1.51108118e-09 7.69377752e-28] [-1.51108118e-09 -1.51108118e-09 -7.69444075e-28] [-1.51108118e-09 1.51108118e-09 7.69444075e-28] [ 1.51108118e-09 -1.51108118e-09 -7.69431639e-28] [-1.32019190e-09 5.15091072e-10 2.62284898e-28] [ 1.32019190e-09 -5.15091072e-10 -2.62334640e-28] [-5.15091072e-10 -1.32019190e-09 -6.72276222e-28] [ 5.15091072e-10 1.32019190e-09 6.72243061e-28] [ 1.32019190e-09 5.15091072e-10 2.62251737e-28] [-1.32019190e-09 -5.15091072e-10 -2.62251737e-28] [ 5.15091072e-10 -1.32019190e-09 -6.72229589e-28] [-5.15091072e-10 1.32019190e-09 6.72243061e-28] [-2.80016186e-09 -5.48624157e-10 -2.79351688e-28] [ 2.80016186e-09 5.48624157e-10 2.79318527e-28] [ 5.48624157e-10 -2.80016186e-09 -1.42587014e-27] [-5.48624157e-10 2.80016186e-09 1.42584527e-27] [ 2.80016186e-09 -5.48624157e-10 -2.79335108e-28] [-2.80016186e-09 5.48624157e-10 2.79359979e-28] [-5.48624157e-10 -2.80016186e-09 -1.42582869e-27] [ 5.48624157e-10 2.80016186e-09 1.42586185e-27] [ 9.66907742e-10 9.66907742e-10 -2.95552529e-09] [-9.66907742e-10 -9.66907742e-10 -2.95552529e-09] [-9.66907742e-10 9.66907742e-10 -2.95552529e-09] [ 9.66907742e-10 -9.66907742e-10 -2.95552529e-09] [-9.66907742e-10 9.66907742e-10 2.95552529e-09] [ 9.66907742e-10 -9.66907742e-10 2.95552529e-09] [ 9.66907742e-10 9.66907742e-10 2.95552529e-09] [-9.66907742e-10 -9.66907742e-10 2.95552529e-09]] stress = [-1.26696514e-11 -1.26696514e-11 3.45137846e-11 -3.92035121e-27 -1.62732065e-43 1.69844913e-59] energy per atom = -3.4349288430542524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0