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_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 ==== 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 17:45:39 -153.224057 0.440796 BFGS: 1 17:45:39 -153.249302 0.381921 BFGS: 2 17:45:39 -153.309142 0.283332 BFGS: 3 17:45:39 -153.313333 0.280757 BFGS: 4 17:45:39 -153.348643 0.245199 BFGS: 5 17:45:39 -153.374343 0.209018 BFGS: 6 17:45:39 -153.391653 0.172901 BFGS: 7 17:45:39 -153.401807 0.136865 BFGS: 8 17:45:39 -153.406868 0.125920 BFGS: 9 17:45:39 -153.410041 0.134714 BFGS: 10 17:45:39 -153.419211 0.149944 BFGS: 11 17:45:39 -153.429910 0.159891 BFGS: 12 17:45:39 -153.440694 0.159514 BFGS: 13 17:45:39 -153.444061 0.146224 BFGS: 14 17:45:39 -153.445236 0.132835 BFGS: 15 17:45:39 -153.446023 0.121045 BFGS: 16 17:45:39 -153.447244 0.103548 BFGS: 17 17:45:39 -153.449225 0.076288 BFGS: 18 17:45:40 -153.451321 0.048897 BFGS: 19 17:45:40 -153.452702 0.054920 BFGS: 20 17:45:40 -153.453510 0.047512 BFGS: 21 17:45:40 -153.454265 0.030959 BFGS: 22 17:45:40 -153.454984 0.018589 BFGS: 23 17:45:40 -153.455346 0.009744 BFGS: 24 17:45:40 -153.455424 0.007724 BFGS: 25 17:45:40 -153.455436 0.007467 BFGS: 26 17:45:40 -153.455447 0.006479 BFGS: 27 17:45:40 -153.455460 0.003704 BFGS: 28 17:45:40 -153.455468 0.001474 BFGS: 29 17:45:40 -153.455469 0.001149 BFGS: 30 17:45:40 -153.455470 0.001010 BFGS: 31 17:45:40 -153.455470 0.000894 BFGS: 32 17:45:40 -153.455471 0.000780 BFGS: 33 17:45:40 -153.455472 0.000961 BFGS: 34 17:45:40 -153.455473 0.000820 BFGS: 35 17:45:40 -153.455473 0.000352 BFGS: 36 17:45:40 -153.455473 0.000057 BFGS: 37 17:45:40 -153.455473 0.000004 BFGS: 38 17:45:40 -153.455473 0.000000 BFGS: 39 17:45:40 -153.455473 0.000000 BFGS: 40 17:45:40 -153.455473 0.000000 Minimization converged after 40 steps. Maximum force component: 1.7396339839446795e-10 eV/Angstrom Maximum stress component: 2.660612046788198e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03599021e-01 6.03599021e-01 1.70308043e-32] [3.96400979e-01 3.96400979e-01 0.00000000e+00] [8.96400979e-01 1.03599021e-01 5.00000000e-01] [1.03599021e-01 8.96400979e-01 5.00000000e-01] [9.30764243e-01 2.60655267e-01 0.00000000e+00] [6.92357574e-02 7.39344733e-01 6.25986389e-34] [2.39344733e-01 4.30764243e-01 5.00000000e-01] [7.60655267e-01 5.69235757e-01 5.00000000e-01] [5.69235757e-01 7.60655267e-01 5.00000000e-01] [4.30764243e-01 2.39344733e-01 5.00000000e-01] [2.60655267e-01 9.30764243e-01 3.82547238e-33] [7.39344733e-01 6.92357574e-02 0.00000000e+00] [8.78414806e-01 5.34770688e-01 0.00000000e+00] [1.21585194e-01 4.65229312e-01 4.79922898e-33] [9.65229312e-01 3.78414806e-01 5.00000000e-01] [3.47706880e-02 6.21585194e-01 5.00000000e-01] [6.21585194e-01 3.47706880e-02 5.00000000e-01] [3.78414806e-01 9.65229312e-01 5.00000000e-01] [5.34770688e-01 8.78414806e-01 0.00000000e+00] [4.65229312e-01 1.21585194e-01 1.77114403e-33]] cellpar = Cell([[10.431900887368679, 2.917192474573263e-36, 1.109550941281004e-31], [-6.095546103049353e-36, 10.431900887368682, -4.595589413815139e-19], [6.174690815464878e-33, -2.147655794117645e-19, 4.845695875685783]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.94927494e-11 5.94927494e-11 -2.62084784e-30] [-5.94927494e-11 -5.94927494e-11 2.62084784e-30] [-5.94927494e-11 5.94927494e-11 -2.62084784e-30] [ 5.94927494e-11 -5.94927494e-11 2.62084784e-30] [-2.04537969e-11 1.73963398e-10 -7.67858176e-30] [ 2.04537969e-11 -1.73963398e-10 7.66364981e-30] [-1.73963398e-10 -2.04537969e-11 9.30919750e-31] [ 1.73963398e-10 2.04537969e-11 -9.01055843e-31] [ 2.04537969e-11 1.73963398e-10 -7.66364981e-30] [-2.04537969e-11 -1.73963398e-10 7.66364981e-30] [ 1.73963398e-10 -2.04537969e-11 9.01055843e-31] [-1.73963398e-10 2.04537969e-11 -9.15987796e-31] [-1.11798701e-10 2.37289006e-11 -1.04533474e-30] [ 1.11798701e-10 -2.37289006e-11 1.04533474e-30] [-2.37289006e-11 -1.11798701e-10 4.89523013e-30] [ 2.37289006e-11 1.11798701e-10 -4.92509403e-30] [ 1.11798701e-10 2.37289006e-11 -1.04533474e-30] [-1.11798701e-10 -2.37289006e-11 1.04533474e-30] [ 2.37289006e-11 -1.11798701e-10 4.92509403e-30] [-2.37289006e-11 1.11798701e-10 -4.89523013e-30]] stress = [ 2.65144840e-12 2.65144840e-12 2.66061205e-12 -5.95060619e-28 -3.04797125e-35 4.47537097e-51] energy per atom = -6.975248782002631 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0