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_LiChenZheng_2019_NbTaWMo__MO_560387080449_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 09:54:29 2.420762 0.349818 BFGS: 1 09:54:30 2.394503 0.319819 BFGS: 2 09:54:30 2.275814 0.162338 BFGS: 3 09:54:30 2.267452 0.168251 BFGS: 4 09:54:30 2.249817 0.111049 BFGS: 5 09:54:30 2.245055 0.066797 BFGS: 6 09:54:30 2.243305 0.059767 BFGS: 7 09:54:30 2.242330 0.050955 BFGS: 8 09:54:30 2.240095 0.055610 BFGS: 9 09:54:30 2.238333 0.049913 BFGS: 10 09:54:30 2.237101 0.048158 BFGS: 11 09:54:30 2.236456 0.041873 BFGS: 12 09:54:30 2.236066 0.023719 BFGS: 13 09:54:30 2.235901 0.015265 BFGS: 14 09:54:30 2.235843 0.014218 BFGS: 15 09:54:30 2.235816 0.013257 BFGS: 16 09:54:30 2.235788 0.012081 BFGS: 17 09:54:30 2.235751 0.010378 BFGS: 18 09:54:30 2.235709 0.011752 BFGS: 19 09:54:30 2.235670 0.009759 BFGS: 20 09:54:30 2.235644 0.008795 BFGS: 21 09:54:30 2.235630 0.008838 BFGS: 22 09:54:30 2.235620 0.008709 BFGS: 23 09:54:30 2.235611 0.008365 BFGS: 24 09:54:30 2.235601 0.007750 BFGS: 25 09:54:30 2.235593 0.006938 BFGS: 26 09:54:30 2.235585 0.005978 BFGS: 27 09:54:30 2.235575 0.005423 BFGS: 28 09:54:30 2.235561 0.005738 BFGS: 29 09:54:30 2.235550 0.003640 BFGS: 30 09:54:30 2.235546 0.001001 BFGS: 31 09:54:30 2.235545 0.000360 BFGS: 32 09:54:30 2.235545 0.000430 BFGS: 33 09:54:30 2.235545 0.000431 BFGS: 34 09:54:30 2.235545 0.000372 BFGS: 35 09:54:30 2.235545 0.000237 BFGS: 36 09:54:30 2.235545 0.000100 BFGS: 37 09:54:30 2.235545 0.000032 BFGS: 38 09:54:30 2.235545 0.000004 BFGS: 39 09:54:30 2.235545 0.000001 BFGS: 40 09:54:30 2.235545 0.000000 BFGS: 41 09:54:30 2.235545 0.000000 BFGS: 42 09:54:30 2.235545 0.000000 Minimization converged after 42 steps. Maximum force component: 3.8361429800966296e-09 eV/Angstrom Maximum stress component: 9.897912321664427e-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] [6.00194947e-01 6.00194947e-01 1.84903965e-33] [3.99805053e-01 3.99805053e-01 0.00000000e+00] [8.99805053e-01 1.00194947e-01 5.00000000e-01] [1.00194947e-01 8.99805053e-01 5.00000000e-01] [6.36343568e-02 7.40619218e-01 0.00000000e+00] [9.36365643e-01 2.59380782e-01 5.89381389e-33] [7.59380782e-01 5.63634357e-01 5.00000000e-01] [2.40619218e-01 4.36365643e-01 5.00000000e-01] [4.36365643e-01 2.40619218e-01 5.00000000e-01] [5.63634357e-01 7.59380782e-01 5.00000000e-01] [7.40619218e-01 6.36343568e-02 0.00000000e+00] [2.59380782e-01 9.36365643e-01 4.80211754e-33] [8.69078816e-01 5.38088083e-01 0.00000000e+00] [1.30921184e-01 4.61911917e-01 2.48633002e-33] [9.61911917e-01 3.69078816e-01 5.00000000e-01] [3.80880832e-02 6.30921184e-01 5.00000000e-01] [6.30921184e-01 3.80880832e-02 5.00000000e-01] [3.69078816e-01 9.61911917e-01 5.00000000e-01] [5.38088083e-01 8.69078816e-01 1.53488243e-33] [4.61911917e-01 1.30921184e-01 0.00000000e+00] [8.14094127e-01 8.14094127e-01 2.50454036e-01] [1.85905873e-01 1.85905873e-01 2.50454036e-01] [6.85905873e-01 3.14094127e-01 7.50454036e-01] [3.14094127e-01 6.85905873e-01 7.50454036e-01] [6.85905873e-01 3.14094127e-01 2.49545964e-01] [3.14094127e-01 6.85905873e-01 2.49545964e-01] [8.14094127e-01 8.14094127e-01 7.49545964e-01] [1.85905873e-01 1.85905873e-01 7.49545964e-01]] cellpar = Cell([[10.344225213522494, -1.1768702806081286e-36, -5.675708432949561e-32], [-1.6365071419027744e-36, 10.344225213522497, 2.0087887924325193e-19], [9.533172557404658e-32, 1.0430898529176645e-19, 5.364157117806261]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.87267822e-10 -6.87267822e-10 -1.33298146e-29] [ 6.87267822e-10 6.87267822e-10 1.33463442e-29] [ 6.87267822e-10 -6.87267822e-10 -1.33463442e-29] [-6.87267822e-10 6.87267822e-10 1.33298146e-29] [ 2.19886326e-09 -1.86779251e-10 -3.62714518e-30] [-2.19886326e-09 1.86779251e-10 3.62714518e-30] [ 1.86779251e-10 2.19886326e-09 4.26345361e-29] [-1.86779251e-10 -2.19886326e-09 -4.26345361e-29] [-2.19886326e-09 -1.86779251e-10 -3.59408601e-30] [ 2.19886326e-09 1.86779251e-10 3.59408601e-30] [-1.86779251e-10 2.19886326e-09 4.26345361e-29] [ 1.86779251e-10 -2.19886326e-09 -4.26345361e-29] [-1.50766764e-09 -1.48970502e-10 -2.91771548e-30] [ 1.50766764e-09 1.48970502e-10 2.87639152e-30] [ 1.48970502e-10 -1.50766764e-09 -2.92862995e-29] [-1.48970502e-10 1.50766764e-09 2.92615051e-29] [ 1.50766764e-09 -1.48970502e-10 -2.88465631e-30] [-1.50766764e-09 1.48970502e-10 2.90945069e-30] [-1.48970502e-10 -1.50766764e-09 -2.92615051e-29] [ 1.48970502e-10 1.50766764e-09 2.92780347e-29] [-2.66300027e-10 -2.66300027e-10 3.83614298e-09] [ 2.66300027e-10 2.66300027e-10 3.83614298e-09] [ 2.66300027e-10 -2.66300027e-10 3.83614298e-09] [-2.66300027e-10 2.66300027e-10 3.83614298e-09] [ 2.66300027e-10 -2.66300027e-10 -3.83614298e-09] [-2.66300027e-10 2.66300027e-10 -3.83614298e-09] [-2.66300027e-10 -2.66300027e-10 -3.83614298e-09] [ 2.66300027e-10 2.66300027e-10 -3.83614298e-09]] stress = [ 9.89791232e-11 9.89791232e-11 3.46241599e-11 -1.49756766e-26 -1.59358446e-42 1.83494741e-58] energy per atom = -7.968806288935473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0