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_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_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 09:54:02 -241.240570 1.221064 BFGS: 1 09:54:03 -241.298646 1.187906 BFGS: 2 09:54:03 -241.453642 1.092082 BFGS: 3 09:54:03 -241.592648 0.994846 BFGS: 4 09:54:03 -241.716244 0.896295 BFGS: 5 09:54:03 -241.824923 0.796518 BFGS: 6 09:54:03 -241.919104 0.695601 BFGS: 7 09:54:03 -241.999157 0.593641 BFGS: 8 09:54:03 -242.065411 0.490750 BFGS: 9 09:54:03 -242.118186 0.387080 BFGS: 10 09:54:03 -242.157823 0.282866 BFGS: 11 09:54:03 -242.184757 0.178532 BFGS: 12 09:54:03 -242.199744 0.116558 BFGS: 13 09:54:03 -242.204686 0.153168 BFGS: 14 09:54:03 -242.208476 0.170121 BFGS: 15 09:54:03 -242.213134 0.162015 BFGS: 16 09:54:03 -242.214728 0.136154 BFGS: 17 09:54:03 -242.215526 0.114607 BFGS: 18 09:54:03 -242.216533 0.092838 BFGS: 19 09:54:03 -242.218577 0.079131 BFGS: 20 09:54:03 -242.221383 0.070800 BFGS: 21 09:54:03 -242.223900 0.051672 BFGS: 22 09:54:03 -242.225275 0.052468 BFGS: 23 09:54:03 -242.226021 0.040270 BFGS: 24 09:54:03 -242.226630 0.038130 BFGS: 25 09:54:03 -242.227091 0.026928 BFGS: 26 09:54:03 -242.227306 0.017887 BFGS: 27 09:54:03 -242.227411 0.014300 BFGS: 28 09:54:04 -242.227516 0.009607 BFGS: 29 09:54:04 -242.227638 0.010604 BFGS: 30 09:54:04 -242.227730 0.014079 BFGS: 31 09:54:04 -242.227780 0.012635 BFGS: 32 09:54:04 -242.227810 0.008089 BFGS: 33 09:54:04 -242.227829 0.003394 BFGS: 34 09:54:04 -242.227836 0.001629 BFGS: 35 09:54:04 -242.227837 0.001511 BFGS: 36 09:54:04 -242.227838 0.001223 BFGS: 37 09:54:04 -242.227838 0.000762 BFGS: 38 09:54:04 -242.227838 0.000252 BFGS: 39 09:54:04 -242.227838 0.000131 BFGS: 40 09:54:04 -242.227838 0.000107 BFGS: 41 09:54:05 -242.227838 0.000079 BFGS: 42 09:54:05 -242.227838 0.000045 BFGS: 43 09:54:05 -242.227838 0.000037 BFGS: 44 09:54:05 -242.227838 0.000024 BFGS: 45 09:54:05 -242.227838 0.000012 BFGS: 46 09:54:05 -242.227838 0.000003 BFGS: 47 09:54:06 -242.227838 0.000001 BFGS: 48 09:54:06 -242.227838 0.000000 BFGS: 49 09:54:06 -242.227838 0.000000 BFGS: 50 09:54:06 -242.227838 0.000000 Minimization converged after 50 steps. Maximum force component: 1.775377490823665e-09 eV/Angstrom Maximum stress component: 9.62412185673502e-12 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] [6.03922924e-01 6.03922924e-01 5.78043101e-34] [3.96077076e-01 3.96077076e-01 0.00000000e+00] [8.96077076e-01 1.03922924e-01 5.00000000e-01] [1.03922924e-01 8.96077076e-01 5.00000000e-01] [6.60895016e-02 7.38375366e-01 3.17923706e-33] [9.33910498e-01 2.61624634e-01 0.00000000e+00] [7.61624634e-01 5.66089502e-01 5.00000000e-01] [2.38375366e-01 4.33910498e-01 5.00000000e-01] [4.33910498e-01 2.38375366e-01 5.00000000e-01] [5.66089502e-01 7.61624634e-01 5.00000000e-01] [7.38375366e-01 6.60895016e-02 0.00000000e+00] [2.61624634e-01 9.33910498e-01 1.73412930e-33] [8.70647981e-01 5.34934841e-01 0.00000000e+00] [1.29352019e-01 4.65065159e-01 9.82673272e-33] [9.65065159e-01 3.70647981e-01 5.00000000e-01] [3.49348410e-02 6.29352019e-01 5.00000000e-01] [6.29352019e-01 3.49348410e-02 5.00000000e-01] [3.70647981e-01 9.65065159e-01 5.00000000e-01] [5.34934841e-01 8.70647981e-01 2.89021550e-33] [4.65065159e-01 1.29352019e-01 0.00000000e+00] [8.17568484e-01 8.17568484e-01 2.50494251e-01] [1.82431516e-01 1.82431516e-01 2.50494251e-01] [6.82431516e-01 3.17568484e-01 7.50494251e-01] [3.17568484e-01 6.82431516e-01 7.50494251e-01] [6.82431516e-01 3.17568484e-01 2.49505749e-01] [3.17568484e-01 6.82431516e-01 2.49505749e-01] [8.17568484e-01 8.17568484e-01 7.49505749e-01] [1.82431516e-01 1.82431516e-01 7.49505749e-01]] cellpar = Cell([[10.124757410487156, -9.856839345384672e-37, 3.0178839457734093e-33], [-3.0397438662362294e-36, 10.124757410487158, -1.6208668075306e-17], [1.9163578010918862e-32, -8.370142905824288e-18, 5.3308964431188235]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.27683281e-11 -5.27683281e-11 8.44600972e-29] [ 5.27683281e-11 5.27683281e-11 -8.45093785e-29] [ 5.27683281e-11 -5.27683281e-11 8.45093785e-29] [-5.27683281e-11 5.27683281e-11 -8.44765243e-29] [-3.17575448e-10 2.29142398e-10 -3.66816369e-28] [ 3.17575448e-10 -2.29142398e-10 3.66832796e-28] [-2.29142398e-10 -3.17575448e-10 5.08404777e-28] [ 2.29142398e-10 3.17575448e-10 -5.08421204e-28] [ 3.17575448e-10 2.29142398e-10 -3.66832796e-28] [-3.17575448e-10 -2.29142398e-10 3.66816369e-28] [ 2.29142398e-10 -3.17575448e-10 5.08388350e-28] [-2.29142398e-10 3.17575448e-10 -5.08404777e-28] [-2.51784092e-11 -1.83403652e-10 2.93609891e-28] [ 2.51784092e-11 1.83403652e-10 -2.93585250e-28] [ 1.83403652e-10 -2.51784092e-11 4.03079758e-29] [-1.83403652e-10 2.51784092e-11 -4.03408300e-29] [ 2.51784092e-11 -1.83403652e-10 2.93577037e-28] [-2.51784092e-11 1.83403652e-10 -2.93609891e-28] [-1.83403652e-10 -2.51784092e-11 4.03408300e-29] [ 1.83403652e-10 2.51784092e-11 -4.03079758e-29] [ 3.45316775e-10 3.45316775e-10 1.77537749e-09] [-3.45316775e-10 -3.45316775e-10 1.77537749e-09] [-3.45316775e-10 3.45316775e-10 1.77537749e-09] [ 3.45316775e-10 -3.45316775e-10 1.77537749e-09] [-3.45316775e-10 3.45316775e-10 -1.77537749e-09] [ 3.45316775e-10 -3.45316775e-10 -1.77537749e-09] [ 3.45316775e-10 3.45316775e-10 -1.77537749e-09] [-3.45316775e-10 -3.45316775e-10 -1.77537749e-09]] stress = [-8.21769266e-12 -8.21769266e-12 -9.62412186e-12 -1.93618760e-28 -2.28368178e-34 3.87033514e-50] energy per atom = -8.074261276326931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0