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_2013Ta2_Ta__MO_330376344314_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 14:16:50 -150.617882 1.0335 BFGS: 1 14:16:50 -150.691583 1.0016 BFGS: 2 14:16:50 -150.871572 0.9003 BFGS: 3 14:16:50 -150.981565 0.8072 BFGS: 4 14:16:50 -151.059106 0.7274 BFGS: 5 14:16:50 -151.130592 0.6610 BFGS: 6 14:16:50 -151.205056 0.7531 BFGS: 7 14:16:50 -151.283368 0.8071 BFGS: 8 14:16:50 -151.364168 0.8266 BFGS: 9 14:16:50 -151.445561 0.8192 BFGS: 10 14:16:50 -151.525570 0.7904 BFGS: 11 14:16:50 -151.602329 0.7446 BFGS: 12 14:16:50 -151.674198 0.6850 BFGS: 13 14:16:50 -151.739812 0.6143 BFGS: 14 14:16:50 -151.798071 0.5342 BFGS: 15 14:16:50 -151.848123 0.4463 BFGS: 16 14:16:50 -151.889361 0.3516 BFGS: 17 14:16:50 -151.921451 0.2804 BFGS: 18 14:16:50 -151.944465 0.3641 BFGS: 19 14:16:51 -151.959399 0.4416 BFGS: 20 14:16:51 -151.968612 0.4826 BFGS: 21 14:16:51 -151.981629 0.4955 BFGS: 22 14:16:51 -152.004988 0.4661 BFGS: 23 14:16:51 -152.024900 0.4166 BFGS: 24 14:16:51 -152.044671 0.3609 BFGS: 25 14:16:51 -152.064468 0.3041 BFGS: 26 14:16:51 -152.083882 0.2488 BFGS: 27 14:16:51 -152.102330 0.2153 BFGS: 28 14:16:51 -152.119171 0.2126 BFGS: 29 14:16:51 -152.133798 0.1965 BFGS: 30 14:16:51 -152.145827 0.1631 BFGS: 31 14:16:51 -152.155080 0.1540 BFGS: 32 14:16:51 -152.162090 0.1514 BFGS: 33 14:16:51 -152.170620 0.0895 BFGS: 34 14:16:51 -152.173860 0.0769 BFGS: 35 14:16:51 -152.175739 0.0607 BFGS: 36 14:16:51 -152.176964 0.0455 BFGS: 37 14:16:51 -152.177888 0.0380 BFGS: 38 14:16:51 -152.178314 0.0174 BFGS: 39 14:16:51 -152.178459 0.0108 BFGS: 40 14:16:51 -152.178494 0.0058 BFGS: 41 14:16:51 -152.178503 0.0033 BFGS: 42 14:16:51 -152.178507 0.0032 BFGS: 43 14:16:51 -152.178514 0.0035 BFGS: 44 14:16:51 -152.178527 0.0045 BFGS: 45 14:16:51 -152.178545 0.0049 BFGS: 46 14:16:51 -152.178558 0.0032 BFGS: 47 14:16:51 -152.178562 0.0018 BFGS: 48 14:16:51 -152.178563 0.0018 BFGS: 49 14:16:51 -152.178563 0.0016 BFGS: 50 14:16:51 -152.178564 0.0010 BFGS: 51 14:16:51 -152.178564 0.0004 BFGS: 52 14:16:51 -152.178564 0.0001 BFGS: 53 14:16:51 -152.178564 0.0000 BFGS: 54 14:16:51 -152.178564 0.0000 BFGS: 55 14:16:51 -152.178564 0.0000 BFGS: 56 14:16:51 -152.178564 0.0000 BFGS: 57 14:16:51 -152.178564 0.0000 Minimization converged after 57 steps. Maximum force component: 3.893880326800085e-09 eV/Angstrom Maximum stress component: 3.340831631538099e-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] [6.03215596e-01 6.03215596e-01 1.03319196e-32] [3.96784404e-01 3.96784404e-01 0.00000000e+00] [8.96784404e-01 1.03215596e-01 5.00000000e-01] [1.03215596e-01 8.96784404e-01 5.00000000e-01] [9.28751834e-01 2.65452485e-01 2.09867117e-33] [7.12481662e-02 7.34547515e-01 0.00000000e+00] [2.34547515e-01 4.28751834e-01 5.00000000e-01] [7.65452485e-01 5.71248166e-01 5.00000000e-01] [5.71248166e-01 7.65452485e-01 5.00000000e-01] [4.28751834e-01 2.34547515e-01 5.00000000e-01] [2.65452485e-01 9.28751834e-01 0.00000000e+00] [7.34547515e-01 7.12481662e-02 2.82513427e-33] [8.75613136e-01 5.37093090e-01 0.00000000e+00] [1.24386864e-01 4.62906910e-01 2.90585239e-33] [9.62906910e-01 3.75613136e-01 5.00000000e-01] [3.70930904e-02 6.24386864e-01 5.00000000e-01] [6.24386864e-01 3.70930904e-02 5.00000000e-01] [3.75613136e-01 9.62906910e-01 5.00000000e-01] [5.37093090e-01 8.75613136e-01 0.00000000e+00] [4.62906910e-01 1.24386864e-01 0.00000000e+00]] cellpar = Cell([[10.017403780768657, -6.618264567102646e-36, -4.743736766692645e-32], [-1.490957306893115e-35, 10.017403780768674, 1.4022343932378902e-17], [-2.742816613730349e-32, 6.569326628702371e-18, 4.771988982629218]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.62049576e-09 2.62049576e-09 3.66816528e-27] [-2.62049576e-09 -2.62049576e-09 -3.66816528e-27] [-2.62049576e-09 2.62049576e-09 3.66816528e-27] [ 2.62049576e-09 -2.62049576e-09 -3.66816528e-27] [ 2.28743575e-09 -3.89388033e-09 -5.45064673e-27] [-2.28743575e-09 3.89388033e-09 5.45055850e-27] [ 3.89388033e-09 2.28743575e-09 3.20194848e-27] [-3.89388033e-09 -2.28743575e-09 -3.20200730e-27] [-2.28743575e-09 -3.89388033e-09 -5.45070555e-27] [ 2.28743575e-09 3.89388033e-09 5.45064673e-27] [-3.89388033e-09 2.28743575e-09 3.20197789e-27] [ 3.89388033e-09 -2.28743575e-09 -3.20194848e-27] [-1.22509436e-09 3.67164964e-09 5.13956861e-27] [ 1.22509436e-09 -3.67164964e-09 -5.13956861e-27] [-3.67164964e-09 -1.22509436e-09 -1.71488489e-27] [ 3.67164964e-09 1.22509436e-09 1.71488489e-27] [ 1.22509436e-09 3.67164964e-09 5.13956861e-27] [-1.22509436e-09 -3.67164964e-09 -5.13956861e-27] [ 3.67164964e-09 -1.22509436e-09 -1.71488489e-27] [-3.67164964e-09 1.22509436e-09 1.71488489e-27]] stress = [ 3.34083163e-10 3.34083163e-10 -4.60744714e-11 -8.55328514e-27 1.28924620e-34 1.36370470e-50] energy per atom = -6.917207465313342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0