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_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 ==== 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 17:32:58 -152.653932 0.4997 BFGS: 1 17:32:58 -152.677949 0.4775 BFGS: 2 17:32:58 -152.761205 0.3159 BFGS: 3 17:32:58 -152.766928 0.2889 BFGS: 4 17:32:58 -152.785128 0.2211 BFGS: 5 17:32:58 -152.806732 0.2322 BFGS: 6 17:32:58 -152.826998 0.1997 BFGS: 7 17:32:58 -152.842156 0.2381 BFGS: 8 17:32:58 -152.847611 0.2703 BFGS: 9 17:32:58 -152.852143 0.2734 BFGS: 10 17:32:58 -152.856530 0.2620 BFGS: 11 17:32:58 -152.860441 0.2459 BFGS: 12 17:32:58 -152.865252 0.2275 BFGS: 13 17:32:58 -152.872783 0.2030 BFGS: 14 17:32:58 -152.882434 0.2031 BFGS: 15 17:32:58 -152.892123 0.1888 BFGS: 16 17:32:58 -152.901447 0.1563 BFGS: 17 17:32:58 -152.909563 0.1114 BFGS: 18 17:32:58 -152.915306 0.0617 BFGS: 19 17:32:58 -152.917271 0.0423 BFGS: 20 17:32:58 -152.917703 0.0424 BFGS: 21 17:32:58 -152.918898 0.0422 BFGS: 22 17:32:58 -152.919980 0.0372 BFGS: 23 17:32:58 -152.921429 0.0359 BFGS: 24 17:32:58 -152.922122 0.0232 BFGS: 25 17:32:58 -152.922317 0.0162 BFGS: 26 17:32:58 -152.922387 0.0151 BFGS: 27 17:32:58 -152.922514 0.0151 BFGS: 28 17:32:58 -152.922744 0.0162 BFGS: 29 17:32:58 -152.923050 0.0149 BFGS: 30 17:32:58 -152.923251 0.0092 BFGS: 31 17:32:58 -152.923302 0.0083 BFGS: 32 17:32:58 -152.923310 0.0069 BFGS: 33 17:32:58 -152.923315 0.0056 BFGS: 34 17:32:58 -152.923326 0.0029 BFGS: 35 17:32:58 -152.923335 0.0020 BFGS: 36 17:32:58 -152.923339 0.0006 BFGS: 37 17:32:58 -152.923340 0.0002 BFGS: 38 17:32:58 -152.923340 0.0000 BFGS: 39 17:32:58 -152.923340 0.0000 BFGS: 40 17:32:58 -152.923340 0.0000 BFGS: 41 17:32:58 -152.923340 0.0000 Minimization converged after 41 steps. Maximum force component: 4.7165506779553646e-09 eV/Angstrom Maximum stress component: 1.0894126124496174e-10 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] [6.03032594e-01 6.03032594e-01 2.21571611e-33] [3.96967406e-01 3.96967406e-01 0.00000000e+00] [8.96967406e-01 1.03032594e-01 5.00000000e-01] [1.03032594e-01 8.96967406e-01 5.00000000e-01] [9.30492333e-01 2.58591208e-01 4.11490136e-33] [6.95076675e-02 7.41408792e-01 0.00000000e+00] [2.41408792e-01 4.30492333e-01 5.00000000e-01] [7.58591208e-01 5.69507667e-01 5.00000000e-01] [5.69507667e-01 7.58591208e-01 5.00000000e-01] [4.30492333e-01 2.41408792e-01 5.00000000e-01] [2.58591208e-01 9.30492333e-01 0.00000000e+00] [7.41408792e-01 6.95076675e-02 9.57505892e-33] [8.75520928e-01 5.35636668e-01 4.11490136e-33] [1.24479072e-01 4.64363332e-01 0.00000000e+00] [9.64363332e-01 3.75520928e-01 5.00000000e-01] [3.56366681e-02 6.24479072e-01 5.00000000e-01] [6.24479072e-01 3.56366681e-02 5.00000000e-01] [3.75520928e-01 9.64363332e-01 5.00000000e-01] [5.35636668e-01 8.75520928e-01 6.33061747e-34] [4.64363332e-01 1.24479072e-01 0.00000000e+00]] cellpar = Cell([[10.395884951740406, 5.3290360706869094e-36, -8.627757582065845e-32], [1.9799860844119228e-35, 10.395884951740411, -2.1884776688065065e-17], [5.572640282430378e-32, -9.828275981375522e-18, 4.867594552843699]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.38430067e-10 4.38430067e-10 -9.22955972e-28] [-4.38430067e-10 -4.38430067e-10 9.22955972e-28] [-4.38430067e-10 4.38430067e-10 -9.22955972e-28] [ 4.38430067e-10 -4.38430067e-10 9.22955972e-28] [-1.51700572e-09 -3.99343302e-09 8.40672923e-27] [ 1.51700572e-09 3.99343302e-09 -8.40672923e-27] [ 3.99343302e-09 -1.51700572e-09 3.19350700e-27] [-3.99343302e-09 1.51700572e-09 -3.19350700e-27] [ 1.51700572e-09 -3.99343302e-09 8.40672923e-27] [-1.51700572e-09 3.99343302e-09 -8.40672923e-27] [-3.99343302e-09 -1.51700572e-09 3.19350700e-27] [ 3.99343302e-09 1.51700572e-09 -3.19350700e-27] [ 4.71655068e-09 -8.37333626e-10 1.76270318e-27] [-4.71655068e-09 8.37333626e-10 -1.76270318e-27] [ 8.37333626e-10 4.71655068e-09 -9.92899198e-27] [-8.37333626e-10 -4.71655068e-09 9.92899198e-27] [-4.71655068e-09 -8.37333626e-10 1.76270318e-27] [ 4.71655068e-09 8.37333626e-10 -1.76270318e-27] [-8.37333626e-10 4.71655068e-09 -9.92899198e-27] [ 8.37333626e-10 -4.71655068e-09 9.92899198e-27]] stress = [ 9.23523428e-11 9.23523428e-11 1.08941261e-10 -1.26828481e-26 2.43581666e-34 1.43808385e-50] energy per atom = -6.951061615820124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0