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 17:57:24 -353.584095 1.009190 BFGS: 1 17:57:24 -353.650849 0.980124 BFGS: 2 17:57:24 -353.817165 0.879392 BFGS: 3 17:57:24 -353.920033 0.778500 BFGS: 4 17:57:24 -353.987663 0.676521 BFGS: 5 17:57:24 -354.040092 0.572918 BFGS: 6 17:57:24 -354.087818 0.467285 BFGS: 7 17:57:24 -354.133826 0.359138 BFGS: 8 17:57:24 -354.177143 0.300603 BFGS: 9 17:57:24 -354.213980 0.230578 BFGS: 10 17:57:24 -354.236474 0.223039 BFGS: 11 17:57:24 -354.241368 0.221722 BFGS: 12 17:57:24 -354.245182 0.197871 BFGS: 13 17:57:24 -354.246727 0.184728 BFGS: 14 17:57:24 -354.249801 0.165146 BFGS: 15 17:57:24 -354.253431 0.150534 BFGS: 16 17:57:24 -354.258492 0.135567 BFGS: 17 17:57:24 -354.263833 0.133105 BFGS: 18 17:57:24 -354.268945 0.131417 BFGS: 19 17:57:24 -354.272982 0.101047 BFGS: 20 17:57:24 -354.275887 0.072095 BFGS: 21 17:57:24 -354.277759 0.048293 BFGS: 22 17:57:24 -354.278726 0.030927 BFGS: 23 17:57:24 -354.279082 0.017062 BFGS: 24 17:57:24 -354.279214 0.019043 BFGS: 25 17:57:24 -354.279294 0.014917 BFGS: 26 17:57:24 -354.279354 0.009534 BFGS: 27 17:57:24 -354.279394 0.009171 BFGS: 28 17:57:24 -354.279427 0.010043 BFGS: 29 17:57:24 -354.279463 0.008879 BFGS: 30 17:57:24 -354.279502 0.006239 BFGS: 31 17:57:24 -354.279527 0.006063 BFGS: 32 17:57:24 -354.279540 0.004792 BFGS: 33 17:57:24 -354.279548 0.003850 BFGS: 34 17:57:25 -354.279556 0.002437 BFGS: 35 17:57:25 -354.279562 0.002006 BFGS: 36 17:57:25 -354.279564 0.001569 BFGS: 37 17:57:25 -354.279565 0.001042 BFGS: 38 17:57:25 -354.279565 0.000514 BFGS: 39 17:57:25 -354.279565 0.000126 BFGS: 40 17:57:25 -354.279565 0.000029 BFGS: 41 17:57:25 -354.279565 0.000006 BFGS: 42 17:57:25 -354.279565 0.000001 BFGS: 43 17:57:25 -354.279565 0.000000 BFGS: 44 17:57:25 -354.279565 0.000000 BFGS: 45 17:57:25 -354.279565 0.000000 BFGS: 46 17:57:25 -354.279565 0.000000 Minimization converged after 46 steps. Maximum force component: 2.9555364110950286e-09 eV/Angstrom Maximum stress component: 3.4514236222419213e-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 5.79848119e-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 0.00000000e+00] [9.33683168e-01 2.57582398e-01 2.41603383e-33] [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 5.48529162e-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 4.68889528e-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 0.00000000e+00] [4.66510079e-01 1.26652614e-01 5.72689500e-33] [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, 4.978226705444917e-36, -1.568609216263597e-31], [2.1291899943762758e-35, 10.152474994581087, -3.2928120538752623e-18], [4.443719767874138e-33, -1.7415473097652003e-18, 5.3807305913521]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51108013e-09 1.51108013e-09 -4.90184572e-28] [-1.51108013e-09 -1.51108013e-09 4.90097523e-28] [-1.51108013e-09 1.51108013e-09 -4.90097523e-28] [ 1.51108013e-09 -1.51108013e-09 4.90197007e-28] [-1.32019393e-09 5.15090434e-10 -1.66797026e-28] [ 1.32019393e-09 -5.15090434e-10 1.67062316e-28] [-5.15090434e-10 -1.32019393e-09 4.28186279e-28] [ 5.15090434e-10 1.32019393e-09 -4.28186279e-28] [ 1.32019393e-09 5.15090434e-10 -1.67062316e-28] [-1.32019393e-09 -5.15090434e-10 1.66929671e-28] [ 5.15090434e-10 -1.32019393e-09 4.28186279e-28] [-5.15090434e-10 1.32019393e-09 -4.28186279e-28] [-2.80015546e-09 -5.48632188e-10 1.78007434e-28] [ 2.80015546e-09 5.48632188e-10 -1.78007434e-28] [ 5.48632188e-10 -2.80015546e-09 9.08207505e-28] [-5.48632188e-10 2.80015546e-09 -9.08224086e-28] [ 2.80015546e-09 -5.48632188e-10 1.78007434e-28] [-2.80015546e-09 5.48632188e-10 -1.78015724e-28] [-5.48632188e-10 -2.80015546e-09 9.08224086e-28] [ 5.48632188e-10 2.80015546e-09 -9.08199215e-28] [ 9.66906660e-10 9.66906660e-10 -2.95553641e-09] [-9.66906660e-10 -9.66906660e-10 -2.95553641e-09] [-9.66906660e-10 9.66906660e-10 -2.95553641e-09] [ 9.66906660e-10 -9.66906660e-10 -2.95553641e-09] [-9.66906660e-10 9.66906660e-10 2.95553641e-09] [ 9.66906660e-10 -9.66906660e-10 2.95553641e-09] [ 9.66906660e-10 9.66906660e-10 2.95553641e-09] [-9.66906660e-10 -9.66906660e-10 2.95553641e-09]] stress = [-1.26692583e-11 -1.26692583e-11 3.45142362e-11 -7.06547230e-29 4.51270848e-34 -3.00526673e-51] energy per atom = -3.434928843054254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0