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 10:53:07 -146.487096 0.815743 BFGS: 1 10:53:08 -146.511171 0.805259 BFGS: 2 10:53:08 -146.601366 0.751889 BFGS: 3 10:53:09 -146.676615 0.690878 BFGS: 4 10:53:10 -146.740376 0.623891 BFGS: 5 10:53:11 -146.794731 0.552167 BFGS: 6 10:53:11 -146.841055 0.476474 BFGS: 7 10:53:12 -146.880333 0.418133 BFGS: 8 10:53:13 -146.913400 0.513630 BFGS: 9 10:53:13 -146.941110 0.602566 BFGS: 10 10:53:14 -146.964501 0.682387 BFGS: 11 10:53:15 -146.984980 0.749463 BFGS: 12 10:53:15 -147.004583 0.798346 BFGS: 13 10:53:16 -147.026163 0.820956 BFGS: 14 10:53:17 -147.053035 0.807722 BFGS: 15 10:53:17 -147.079262 0.765440 BFGS: 16 10:53:18 -147.105648 0.708570 BFGS: 17 10:53:19 -147.132226 0.645158 BFGS: 18 10:53:19 -147.158567 0.579812 BFGS: 19 10:53:20 -147.184209 0.515187 BFGS: 20 10:53:21 -147.208761 0.452758 BFGS: 21 10:53:21 -147.231919 0.393281 BFGS: 22 10:53:22 -147.253451 0.337093 BFGS: 23 10:53:23 -147.273187 0.295303 BFGS: 24 10:53:24 -147.291008 0.264736 BFGS: 25 10:53:24 -147.306836 0.230995 BFGS: 26 10:53:25 -147.320623 0.194940 BFGS: 27 10:53:26 -147.332345 0.157323 BFGS: 28 10:53:26 -147.341993 0.152853 BFGS: 29 10:53:27 -147.349554 0.145480 BFGS: 30 10:53:28 -147.355000 0.129604 BFGS: 31 10:53:28 -147.358265 0.098747 BFGS: 32 10:53:29 -147.359328 0.071402 BFGS: 33 10:53:30 -147.360485 0.030456 BFGS: 34 10:53:30 -147.361115 0.018417 BFGS: 35 10:53:31 -147.361265 0.009965 BFGS: 36 10:53:32 -147.361297 0.007783 BFGS: 37 10:53:32 -147.361332 0.006997 BFGS: 38 10:53:33 -147.361370 0.007309 BFGS: 39 10:53:34 -147.361391 0.006090 BFGS: 40 10:53:34 -147.361399 0.003683 BFGS: 41 10:53:35 -147.361401 0.002233 BFGS: 42 10:53:36 -147.361403 0.001365 BFGS: 43 10:53:37 -147.361404 0.000594 BFGS: 44 10:53:37 -147.361404 0.000410 BFGS: 45 10:53:38 -147.361404 0.000387 BFGS: 46 10:53:39 -147.361404 0.000393 BFGS: 47 10:53:40 -147.361404 0.000528 BFGS: 48 10:53:40 -147.361405 0.000576 BFGS: 49 10:53:41 -147.361405 0.000368 BFGS: 50 10:53:42 -147.361405 0.000151 BFGS: 51 10:53:43 -147.361405 0.000099 BFGS: 52 10:53:43 -147.361405 0.000055 BFGS: 53 10:53:44 -147.361405 0.000014 BFGS: 54 10:53:45 -147.361405 0.000003 BFGS: 55 10:53:45 -147.361405 0.000000 BFGS: 56 10:53:46 -147.361405 0.000000 BFGS: 57 10:53:46 -147.361405 0.000000 BFGS: 58 10:53:47 -147.361405 0.000000 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