element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 09:53:41 -240.979927 1.115917 BFGS: 1 09:53:41 -241.033101 1.086587 BFGS: 2 09:53:41 -241.186354 0.993570 BFGS: 3 09:53:41 -241.321325 0.898941 BFGS: 4 09:53:41 -241.439309 0.802773 BFGS: 5 09:53:41 -241.541260 0.705124 BFGS: 6 09:53:41 -241.627908 0.606044 BFGS: 7 09:53:42 -241.699834 0.505589 BFGS: 8 09:53:42 -241.757525 0.403823 BFGS: 9 09:53:42 -241.801436 0.300843 BFGS: 10 09:53:42 -241.832065 0.196819 BFGS: 11 09:53:42 -241.850146 0.114622 BFGS: 12 09:53:42 -241.857024 0.090999 BFGS: 13 09:53:42 -241.860786 0.103142 BFGS: 14 09:53:42 -241.866161 0.098256 BFGS: 15 09:53:42 -241.867489 0.076283 BFGS: 16 09:53:42 -241.868001 0.060598 BFGS: 17 09:53:42 -241.868435 0.051316 BFGS: 18 09:53:42 -241.869081 0.045098 BFGS: 19 09:53:42 -241.869662 0.047094 BFGS: 20 09:53:42 -241.870184 0.053260 BFGS: 21 09:53:42 -241.870726 0.057859 BFGS: 22 09:53:42 -241.871364 0.055807 BFGS: 23 09:53:42 -241.871889 0.043971 BFGS: 24 09:53:42 -241.872158 0.030005 BFGS: 25 09:53:42 -241.872293 0.021001 BFGS: 26 09:53:42 -241.872435 0.013877 BFGS: 27 09:53:42 -241.872627 0.014747 BFGS: 28 09:53:42 -241.872819 0.015262 BFGS: 29 09:53:42 -241.872959 0.015086 BFGS: 30 09:53:42 -241.873048 0.011836 BFGS: 31 09:53:43 -241.873111 0.007119 BFGS: 32 09:53:43 -241.873150 0.005526 BFGS: 33 09:53:43 -241.873167 0.005733 BFGS: 34 09:53:43 -241.873174 0.003606 BFGS: 35 09:53:43 -241.873177 0.001280 BFGS: 36 09:53:43 -241.873179 0.001045 BFGS: 37 09:53:43 -241.873179 0.000821 BFGS: 38 09:53:43 -241.873179 0.000616 BFGS: 39 09:53:43 -241.873179 0.000314 BFGS: 40 09:53:43 -241.873179 0.000090 BFGS: 41 09:53:43 -241.873179 0.000038 BFGS: 42 09:53:44 -241.873179 0.000022 BFGS: 43 09:53:44 -241.873179 0.000019 BFGS: 44 09:53:44 -241.873179 0.000009 BFGS: 45 09:53:44 -241.873179 0.000004 BFGS: 46 09:53:44 -241.873179 0.000001 BFGS: 47 09:53:44 -241.873179 0.000000 BFGS: 48 09:53:44 -241.873179 0.000000 Minimization converged after 48 steps. Maximum force component: 3.941080582866262e-09 eV/Angstrom Maximum stress component: 9.121139629035776e-11 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', '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] [6.03330122e-01 6.03330122e-01 2.82633118e-33] [3.96669878e-01 3.96669878e-01 0.00000000e+00] [8.96669878e-01 1.03330122e-01 5.00000000e-01] [1.03330122e-01 8.96669878e-01 5.00000000e-01] [6.54244306e-02 7.38971382e-01 2.86256620e-33] [9.34575569e-01 2.61028618e-01 0.00000000e+00] [7.61028618e-01 5.65424431e-01 5.00000000e-01] [2.38971382e-01 4.34575569e-01 5.00000000e-01] [4.34575569e-01 2.38971382e-01 5.00000000e-01] [5.65424431e-01 7.61028618e-01 5.00000000e-01] [7.38971382e-01 6.54244306e-02 0.00000000e+00] [2.61028618e-01 9.34575569e-01 4.85549203e-33] [8.70386835e-01 5.35012940e-01 0.00000000e+00] [1.29613165e-01 4.64987060e-01 1.59434067e-33] [9.64987060e-01 3.70386835e-01 5.00000000e-01] [3.50129401e-02 6.29613165e-01 5.00000000e-01] [6.29613165e-01 3.50129401e-02 5.00000000e-01] [3.70386835e-01 9.64987060e-01 5.00000000e-01] [5.35012940e-01 8.70386835e-01 9.78345410e-34] [4.64987060e-01 1.29613165e-01 0.00000000e+00] [8.17129377e-01 8.17129377e-01 2.51326378e-01] [1.82870623e-01 1.82870623e-01 2.51326378e-01] [6.82870623e-01 3.17129377e-01 7.51326378e-01] [3.17129377e-01 6.82870623e-01 7.51326378e-01] [6.82870623e-01 3.17129377e-01 2.48673622e-01] [3.17129377e-01 6.82870623e-01 2.48673622e-01] [8.17129377e-01 8.17129377e-01 7.48673622e-01] [1.82870623e-01 1.82870623e-01 7.48673622e-01]] cellpar = Cell([[10.148143322722111, -1.567602487412681e-36, -6.522424118007161e-32], [-1.1723945484718363e-36, 10.148143322722111, 1.963479682757905e-18], [-1.2042700386573262e-31, 1.0067144273840366e-18, 5.315107321055219]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.26826170e-10 -7.26826170e-10 -1.40627539e-28] [ 7.26826170e-10 7.26826170e-10 1.40627539e-28] [ 7.26826170e-10 -7.26826170e-10 -1.40594782e-28] [-7.26826170e-10 7.26826170e-10 1.40627539e-28] [ 3.94108058e-09 1.32407396e-09 2.56249550e-28] [-3.94108058e-09 -1.32407396e-09 -2.56184036e-28] [-1.32407396e-09 3.94108058e-09 7.62526839e-28] [ 1.32407396e-09 -3.94108058e-09 -7.62559596e-28] [-3.94108058e-09 1.32407396e-09 2.56184036e-28] [ 3.94108058e-09 -1.32407396e-09 -2.56249550e-28] [ 1.32407396e-09 3.94108058e-09 7.62592353e-28] [-1.32407396e-09 -3.94108058e-09 -7.62526839e-28] [ 1.93960364e-09 -1.25926263e-09 -2.43709745e-28] [-1.93960364e-09 1.25926263e-09 2.43644232e-28] [ 1.25926263e-09 1.93960364e-09 3.75343259e-28] [-1.25926263e-09 -1.93960364e-09 -3.75277745e-28] [-1.93960364e-09 -1.25926263e-09 -2.43611475e-28] [ 1.93960364e-09 1.25926263e-09 2.43676989e-28] [-1.25926263e-09 1.93960364e-09 3.75277745e-28] [ 1.25926263e-09 -1.93960364e-09 -3.75343259e-28] [-1.27991585e-09 -1.27991585e-09 -2.33293023e-10] [ 1.27991585e-09 1.27991585e-09 -2.33293023e-10] [ 1.27991585e-09 -1.27991585e-09 -2.33293023e-10] [-1.27991585e-09 1.27991585e-09 -2.33293023e-10] [ 1.27991585e-09 -1.27991585e-09 2.33293023e-10] [-1.27991585e-09 1.27991585e-09 2.33293023e-10] [-1.27991585e-09 -1.27991585e-09 2.33293023e-10] [ 1.27991585e-09 1.27991585e-09 2.33293023e-10]] stress = [-9.12113963e-11 -9.12113963e-11 -7.02607483e-11 -1.09311006e-27 1.42824199e-35 4.15247931e-51] energy per atom = -8.062439305675854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0