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: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_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 17:34:02 -146.487096 0.8157 BFGS: 1 17:34:02 -146.511171 0.8053 BFGS: 2 17:34:02 -146.601366 0.7519 BFGS: 3 17:34:03 -146.676615 0.6909 BFGS: 4 17:34:03 -146.740376 0.6239 BFGS: 5 17:34:03 -146.794731 0.5522 BFGS: 6 17:34:03 -146.841055 0.4765 BFGS: 7 17:34:03 -146.880333 0.4181 BFGS: 8 17:34:03 -146.913400 0.5136 BFGS: 9 17:34:03 -146.941110 0.6026 BFGS: 10 17:34:03 -146.964501 0.6824 BFGS: 11 17:34:03 -146.984980 0.7495 BFGS: 12 17:34:03 -147.004583 0.7983 BFGS: 13 17:34:03 -147.026163 0.8210 BFGS: 14 17:34:03 -147.053035 0.8077 BFGS: 15 17:34:04 -147.079262 0.7654 BFGS: 16 17:34:04 -147.105648 0.7086 BFGS: 17 17:34:04 -147.132226 0.6452 BFGS: 18 17:34:04 -147.158567 0.5798 BFGS: 19 17:34:04 -147.184209 0.5152 BFGS: 20 17:34:04 -147.208761 0.4528 BFGS: 21 17:34:04 -147.231919 0.3933 BFGS: 22 17:34:04 -147.253451 0.3371 BFGS: 23 17:34:04 -147.273187 0.2953 BFGS: 24 17:34:04 -147.291008 0.2647 BFGS: 25 17:34:04 -147.306836 0.2310 BFGS: 26 17:34:04 -147.320623 0.1949 BFGS: 27 17:34:04 -147.332345 0.1573 BFGS: 28 17:34:05 -147.341993 0.1529 BFGS: 29 17:34:05 -147.349554 0.1455 BFGS: 30 17:34:05 -147.355000 0.1296 BFGS: 31 17:34:05 -147.358265 0.0987 BFGS: 32 17:34:05 -147.359328 0.0714 BFGS: 33 17:34:05 -147.360485 0.0305 BFGS: 34 17:34:05 -147.361115 0.0184 BFGS: 35 17:34:05 -147.361265 0.0100 BFGS: 36 17:34:05 -147.361297 0.0078 BFGS: 37 17:34:05 -147.361332 0.0070 BFGS: 38 17:34:05 -147.361370 0.0073 BFGS: 39 17:34:05 -147.361391 0.0061 BFGS: 40 17:34:06 -147.361399 0.0037 BFGS: 41 17:34:06 -147.361401 0.0022 BFGS: 42 17:34:06 -147.361403 0.0014 BFGS: 43 17:34:06 -147.361404 0.0006 BFGS: 44 17:34:06 -147.361404 0.0004 BFGS: 45 17:34:06 -147.361404 0.0004 BFGS: 46 17:34:06 -147.361404 0.0004 BFGS: 47 17:34:06 -147.361404 0.0005 BFGS: 48 17:34:06 -147.361405 0.0006 BFGS: 49 17:34:06 -147.361405 0.0004 BFGS: 50 17:34:06 -147.361405 0.0002 BFGS: 51 17:34:06 -147.361405 0.0001 BFGS: 52 17:34:07 -147.361405 0.0001 BFGS: 53 17:34:07 -147.361405 0.0000 BFGS: 54 17:34:07 -147.361405 0.0000 BFGS: 55 17:34:07 -147.361405 0.0000 BFGS: 56 17:34:07 -147.361405 0.0000 BFGS: 57 17:34:07 -147.361405 0.0000 BFGS: 58 17:34:07 -147.361405 0.0000 Minimization converged after 58 steps. Maximum force component: 9.448758784921521e-09 eV/Angstrom Maximum stress component: 1.3359170878315256e-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] [6.00934432e-01 6.00934432e-01 0.00000000e+00] [3.99065568e-01 3.99065568e-01 7.71340177e-34] [8.99065568e-01 1.00934432e-01 5.00000000e-01] [1.00934432e-01 8.99065568e-01 5.00000000e-01] [9.22164987e-01 2.66289366e-01 0.00000000e+00] [7.78350128e-02 7.33710634e-01 4.93657713e-33] [2.33710634e-01 4.22164987e-01 5.00000000e-01] [7.66289366e-01 5.77835013e-01 5.00000000e-01] [5.77835013e-01 7.66289366e-01 5.00000000e-01] [4.22164987e-01 2.33710634e-01 5.00000000e-01] [2.66289366e-01 9.22164987e-01 8.63900998e-33] [7.33710634e-01 7.78350128e-02 0.00000000e+00] [8.74045171e-01 5.44828825e-01 0.00000000e+00] [1.25954829e-01 4.55171175e-01 4.01096892e-33] [9.55171175e-01 3.74045171e-01 5.00000000e-01] [4.48288245e-02 6.25954829e-01 5.00000000e-01] [6.25954829e-01 4.48288245e-02 5.00000000e-01] [3.74045171e-01 9.55171175e-01 5.00000000e-01] [5.44828825e-01 8.74045171e-01 1.85121643e-33] [4.55171175e-01 1.25954829e-01 0.00000000e+00]] cellpar = Cell([[10.205486886040756, -2.6113093689409278e-36, 1.832056324474057e-31], [-5.119496551642696e-37, 10.205486886040749, -1.577513626796885e-17], [-5.806169578933182e-32, -6.885441410392711e-18, 4.99372391481188]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.70956756e-09 -2.70956756e-09 4.18831536e-27] [ 2.70956756e-09 2.70956756e-09 -4.18831536e-27] [ 2.70956756e-09 -2.70956756e-09 4.18831536e-27] [-2.70956756e-09 2.70956756e-09 -4.18831536e-27] [-2.56392007e-09 -6.44666024e-09 9.96489740e-27] [ 2.56392007e-09 6.44666024e-09 -9.96492818e-27] [ 6.44666024e-09 -2.56392007e-09 3.96318068e-27] [-6.44666024e-09 2.56392007e-09 -3.96314991e-27] [ 2.56392007e-09 -6.44666024e-09 9.96489740e-27] [-2.56392007e-09 6.44666024e-09 -9.96489740e-27] [-6.44666024e-09 -2.56392007e-09 3.96314991e-27] [ 6.44666024e-09 2.56392007e-09 -3.96318068e-27] [-9.44875878e-09 8.20875487e-10 -1.26886868e-27] [ 9.44875878e-09 -8.20875487e-10 1.26886868e-27] [-8.20875487e-10 -9.44875878e-09 1.46054850e-26] [ 8.20875487e-10 9.44875878e-09 -1.46053927e-26] [ 9.44875878e-09 8.20875487e-10 -1.26886868e-27] [-9.44875878e-09 -8.20875487e-10 1.26886868e-27] [ 8.20875487e-10 -9.44875878e-09 1.46054234e-26] [-8.20875487e-10 9.44875878e-09 -1.46054542e-26]] stress = [ 1.33591709e-10 1.33591709e-10 -7.64237232e-11 -6.34692090e-27 -2.41858970e-34 2.68517397e-50] energy per atom = -6.698245675253651 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0