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_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 ==== 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 17:43:06 -238.797869 0.8399 BFGS: 1 17:43:06 -238.837027 0.8273 BFGS: 2 17:43:06 -238.970523 0.7694 BFGS: 3 17:43:06 -239.069914 0.7068 BFGS: 4 17:43:06 -239.144569 0.6394 BFGS: 5 17:43:06 -239.201632 0.5687 BFGS: 6 17:43:06 -239.246639 0.4947 BFGS: 7 17:43:06 -239.283854 0.4176 BFGS: 8 17:43:06 -239.316515 0.3382 BFGS: 9 17:43:06 -239.346666 0.2750 BFGS: 10 17:43:06 -239.375328 0.2533 BFGS: 11 17:43:06 -239.401961 0.1907 BFGS: 12 17:43:06 -239.418863 0.1866 BFGS: 13 17:43:06 -239.424400 0.1644 BFGS: 14 17:43:06 -239.427297 0.1297 BFGS: 15 17:43:06 -239.428368 0.1157 BFGS: 16 17:43:06 -239.430250 0.1016 BFGS: 17 17:43:06 -239.432080 0.0992 BFGS: 18 17:43:06 -239.433536 0.1058 BFGS: 19 17:43:06 -239.434784 0.1118 BFGS: 20 17:43:06 -239.436284 0.1125 BFGS: 21 17:43:06 -239.438027 0.0993 BFGS: 22 17:43:06 -239.439906 0.0697 BFGS: 23 17:43:06 -239.441379 0.0558 BFGS: 24 17:43:06 -239.442516 0.0439 BFGS: 25 17:43:06 -239.443523 0.0217 BFGS: 26 17:43:06 -239.444040 0.0142 BFGS: 27 17:43:06 -239.444195 0.0108 BFGS: 28 17:43:06 -239.444226 0.0082 BFGS: 29 17:43:06 -239.444246 0.0055 BFGS: 30 17:43:06 -239.444262 0.0028 BFGS: 31 17:43:06 -239.444267 0.0016 BFGS: 32 17:43:06 -239.444269 0.0016 BFGS: 33 17:43:06 -239.444269 0.0014 BFGS: 34 17:43:06 -239.444270 0.0011 BFGS: 35 17:43:06 -239.444271 0.0009 BFGS: 36 17:43:06 -239.444272 0.0010 BFGS: 37 17:43:06 -239.444272 0.0010 BFGS: 38 17:43:06 -239.444272 0.0009 BFGS: 39 17:43:06 -239.444273 0.0005 BFGS: 40 17:43:06 -239.444273 0.0004 BFGS: 41 17:43:06 -239.444273 0.0003 BFGS: 42 17:43:06 -239.444273 0.0001 BFGS: 43 17:43:06 -239.444273 0.0000 BFGS: 44 17:43:06 -239.444273 0.0000 BFGS: 45 17:43:06 -239.444273 0.0000 BFGS: 46 17:43:06 -239.444273 0.0000 BFGS: 47 17:43:06 -239.444273 0.0000 Minimization converged after 47 steps. Maximum force component: 3.0498504822215753e-09 eV/Angstrom Maximum stress component: 1.570546283040954e-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', '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] [6.01248746e-01 6.01248746e-01 0.00000000e+00] [3.98751254e-01 3.98751254e-01 2.73272881e-33] [8.98751254e-01 1.01248746e-01 5.00000000e-01] [1.01248746e-01 8.98751254e-01 5.00000000e-01] [6.56989712e-02 7.35592754e-01 3.16421230e-33] [9.34301029e-01 2.64407246e-01 0.00000000e+00] [7.64407246e-01 5.65698971e-01 5.00000000e-01] [2.35592754e-01 4.34301029e-01 5.00000000e-01] [4.34301029e-01 2.35592754e-01 5.00000000e-01] [5.65698971e-01 7.64407246e-01 5.00000000e-01] [7.35592754e-01 6.56989712e-02 0.00000000e+00] [2.64407246e-01 9.34301029e-01 2.58890097e-33] [8.68318678e-01 5.36397906e-01 0.00000000e+00] [1.31681322e-01 4.63602094e-01 2.44507314e-33] [9.63602094e-01 3.68318678e-01 5.00000000e-01] [3.63979064e-02 6.31681322e-01 5.00000000e-01] [6.31681322e-01 3.63979064e-02 5.00000000e-01] [3.68318678e-01 9.63602094e-01 5.00000000e-01] [5.36397906e-01 8.68318678e-01 0.00000000e+00] [4.63602094e-01 1.31681322e-01 3.88335146e-33] [8.16943092e-01 8.16943092e-01 2.50396470e-01] [1.83056908e-01 1.83056908e-01 2.50396470e-01] [6.83056908e-01 3.16943092e-01 7.50396470e-01] [3.16943092e-01 6.83056908e-01 7.50396470e-01] [6.83056908e-01 3.16943092e-01 2.49603530e-01] [3.16943092e-01 6.83056908e-01 2.49603530e-01] [8.16943092e-01 8.16943092e-01 7.49603530e-01] [1.83056908e-01 1.83056908e-01 7.49603530e-01]] cellpar = Cell([[10.14718533967653, -1.2671107453619437e-36, -6.282393280898535e-32], [-1.949537539068245e-36, 10.147185339676533, -1.3144297185727507e-17], [-3.33967326757015e-34, -6.85546955308868e-18, 5.356209349223642]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.87688633e-10 6.87688633e-10 -8.90823508e-28] [-6.87688633e-10 -6.87688633e-10 8.90790498e-28] [-6.87688633e-10 6.87688633e-10 -8.90782245e-28] [ 6.87688633e-10 -6.87688633e-10 8.90782245e-28] [ 3.04985048e-09 5.63952121e-10 -7.30539702e-28] [-3.04985048e-09 -5.63952121e-10 7.30523197e-28] [-5.63952121e-10 3.04985048e-09 -3.95064959e-27] [ 5.63952121e-10 -3.04985048e-09 3.95067074e-27] [-3.04985048e-09 5.63952121e-10 -7.30514944e-28] [ 3.04985048e-09 -5.63952121e-10 7.30531449e-28] [ 5.63952121e-10 3.04985048e-09 -3.95066610e-27] [-5.63952121e-10 -3.04985048e-09 3.95064959e-27] [-2.12024505e-09 -1.43820438e-09 1.86299798e-27] [ 2.12024505e-09 1.43820438e-09 -1.86303099e-27] [ 1.43820438e-09 -2.12024505e-09 2.74652182e-27] [-1.43820438e-09 2.12024505e-09 -2.74647230e-27] [ 2.12024505e-09 -1.43820438e-09 1.86301449e-27] [-2.12024505e-09 1.43820438e-09 -1.86299798e-27] [-1.43820438e-09 -2.12024505e-09 2.74648881e-27] [ 1.43820438e-09 2.12024505e-09 -2.74652182e-27] [-1.74834441e-09 -1.74834441e-09 -6.35347519e-10] [ 1.74834441e-09 1.74834441e-09 -6.35347519e-10] [ 1.74834441e-09 -1.74834441e-09 -6.35347519e-10] [-1.74834441e-09 1.74834441e-09 -6.35347519e-10] [ 1.74834441e-09 -1.74834441e-09 6.35347519e-10] [-1.74834441e-09 1.74834441e-09 6.35347519e-10] [-1.74834441e-09 -1.74834441e-09 6.35347519e-10] [ 1.74834441e-09 1.74834441e-09 6.35347519e-10]] stress = [-1.57054628e-10 -1.57054628e-10 -1.45516190e-10 3.21331566e-26 -5.66966413e-35 -3.50630551e-52] energy per atom = -7.981476476222398 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0