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 17:46:47 -150.617882 1.033543 BFGS: 1 17:46:48 -150.691583 1.001617 BFGS: 2 17:46:48 -150.871572 0.900255 BFGS: 3 17:46:48 -150.981565 0.807201 BFGS: 4 17:46:48 -151.059106 0.727399 BFGS: 5 17:46:49 -151.130592 0.661001 BFGS: 6 17:46:49 -151.205056 0.753096 BFGS: 7 17:46:49 -151.283368 0.807091 BFGS: 8 17:46:49 -151.364168 0.826622 BFGS: 9 17:46:49 -151.445561 0.819213 BFGS: 10 17:46:49 -151.525570 0.790433 BFGS: 11 17:46:50 -151.602329 0.744596 BFGS: 12 17:46:50 -151.674198 0.685038 BFGS: 13 17:46:50 -151.739812 0.614274 BFGS: 14 17:46:50 -151.798071 0.534214 BFGS: 15 17:46:51 -151.848123 0.446299 BFGS: 16 17:46:51 -151.889361 0.351647 BFGS: 17 17:46:51 -151.921451 0.280401 BFGS: 18 17:46:51 -151.944465 0.364106 BFGS: 19 17:46:52 -151.959399 0.441643 BFGS: 20 17:46:52 -151.968612 0.482595 BFGS: 21 17:46:53 -151.981629 0.495481 BFGS: 22 17:46:53 -152.004988 0.466076 BFGS: 23 17:46:53 -152.024900 0.416596 BFGS: 24 17:46:53 -152.044671 0.360868 BFGS: 25 17:46:53 -152.064468 0.304132 BFGS: 26 17:46:54 -152.083882 0.248831 BFGS: 27 17:46:54 -152.102330 0.215281 BFGS: 28 17:46:54 -152.119171 0.212627 BFGS: 29 17:46:54 -152.133798 0.196462 BFGS: 30 17:46:55 -152.145827 0.163082 BFGS: 31 17:46:55 -152.155080 0.154001 BFGS: 32 17:46:56 -152.162090 0.151375 BFGS: 33 17:46:56 -152.170620 0.089472 BFGS: 34 17:46:57 -152.173860 0.076904 BFGS: 35 17:46:57 -152.175739 0.060709 BFGS: 36 17:46:57 -152.176964 0.045532 BFGS: 37 17:46:57 -152.177888 0.038043 BFGS: 38 17:46:57 -152.178314 0.017422 BFGS: 39 17:46:58 -152.178459 0.010803 BFGS: 40 17:46:58 -152.178494 0.005840 BFGS: 41 17:46:58 -152.178503 0.003321 BFGS: 42 17:46:58 -152.178507 0.003162 BFGS: 43 17:46:58 -152.178514 0.003528 BFGS: 44 17:46:58 -152.178527 0.004549 BFGS: 45 17:46:58 -152.178545 0.004933 BFGS: 46 17:46:58 -152.178558 0.003227 BFGS: 47 17:46:58 -152.178562 0.001832 BFGS: 48 17:46:59 -152.178563 0.001829 BFGS: 49 17:46:59 -152.178563 0.001615 BFGS: 50 17:46:59 -152.178564 0.001006 BFGS: 51 17:46:59 -152.178564 0.000418 BFGS: 52 17:47:00 -152.178564 0.000141 BFGS: 53 17:47:00 -152.178564 0.000022 BFGS: 54 17:47:00 -152.178564 0.000003 BFGS: 55 17:47:01 -152.178564 0.000000 BFGS: 56 17:47:01 -152.178564 0.000000 BFGS: 57 17:47:01 -152.178564 0.000000 Minimization converged after 57 steps. Maximum force component: 3.8938775260710536e-09 eV/Angstrom Maximum stress component: 3.340833694971445e-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 8.39468469e-33] [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 0.00000000e+00] [7.12481662e-02 7.34547515e-01 1.35606445e-32] [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 9.04042966e-33] [7.34547515e-01 7.12481662e-02 0.00000000e+00] [8.75613136e-01 5.37093090e-01 6.45744976e-34] [1.24386864e-01 4.62906910e-01 0.00000000e+00] [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 1.29148995e-33] [4.62906910e-01 1.24386864e-01 0.00000000e+00]] cellpar = Cell([[10.017403780768658, -4.849716713816924e-36, 7.899028815370117e-33], [-5.9743847456563646e-36, 10.017403780768674, -3.5728120146530324e-17], [-4.3140522578613467e-32, -1.50420487390698e-17, 4.771988982629221]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.62049557e-09 2.62049557e-09 -9.34627201e-27] [-2.62049557e-09 -2.62049557e-09 9.34627201e-27] [-2.62049557e-09 2.62049557e-09 -9.34627201e-27] [ 2.62049557e-09 -2.62049557e-09 9.34627201e-27] [ 2.28743669e-09 -3.89387753e-09 1.38879222e-26] [-2.28743669e-09 3.89387753e-09 -1.38878928e-26] [ 3.89387753e-09 2.28743669e-09 -8.15835323e-27] [-3.89387753e-09 -2.28743669e-09 8.15838264e-27] [-2.28743669e-09 -3.89387753e-09 1.38878928e-26] [ 2.28743669e-09 3.89387753e-09 -1.38879222e-26] [-3.89387753e-09 2.28743669e-09 -8.15838264e-27] [ 3.89387753e-09 -2.28743669e-09 8.15832382e-27] [-1.22509212e-09 3.67164873e-09 -1.30953199e-26] [ 1.22509212e-09 -3.67164873e-09 1.30953199e-26] [-3.67164873e-09 -1.22509212e-09 4.36930175e-27] [ 3.67164873e-09 1.22509212e-09 -4.36938998e-27] [ 1.22509212e-09 3.67164873e-09 -1.30953199e-26] [-1.22509212e-09 -3.67164873e-09 1.30953199e-26] [ 3.67164873e-09 -1.22509212e-09 4.36936057e-27] [-3.67164873e-09 1.22509212e-09 -4.36938998e-27]] stress = [ 3.34083369e-10 3.34083369e-10 -4.60737883e-11 6.71129500e-26 3.11475665e-42 4.77812703e-58] energy per atom = -6.917207465313343 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0