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 16:56:53 -240.979927 1.115917 BFGS: 1 16:56:53 -241.033101 1.086587 BFGS: 2 16:56:53 -241.186354 0.993570 BFGS: 3 16:56:53 -241.321325 0.898941 BFGS: 4 16:56:53 -241.439309 0.802773 BFGS: 5 16:56:53 -241.541260 0.705124 BFGS: 6 16:56:53 -241.627908 0.606044 BFGS: 7 16:56:53 -241.699834 0.505589 BFGS: 8 16:56:53 -241.757525 0.403823 BFGS: 9 16:56:53 -241.801436 0.300843 BFGS: 10 16:56:53 -241.832065 0.196819 BFGS: 11 16:56:53 -241.850146 0.114622 BFGS: 12 16:56:53 -241.857024 0.090999 BFGS: 13 16:56:53 -241.860786 0.103142 BFGS: 14 16:56:53 -241.866161 0.098256 BFGS: 15 16:56:53 -241.867489 0.076283 BFGS: 16 16:56:53 -241.868001 0.060598 BFGS: 17 16:56:53 -241.868435 0.051316 BFGS: 18 16:56:53 -241.869081 0.045098 BFGS: 19 16:56:53 -241.869662 0.047094 BFGS: 20 16:56:54 -241.870184 0.053260 BFGS: 21 16:56:54 -241.870726 0.057859 BFGS: 22 16:56:54 -241.871364 0.055807 BFGS: 23 16:56:54 -241.871889 0.043971 BFGS: 24 16:56:54 -241.872158 0.030005 BFGS: 25 16:56:54 -241.872293 0.021001 BFGS: 26 16:56:54 -241.872435 0.013877 BFGS: 27 16:56:54 -241.872627 0.014747 BFGS: 28 16:56:54 -241.872819 0.015262 BFGS: 29 16:56:54 -241.872959 0.015086 BFGS: 30 16:56:54 -241.873048 0.011836 BFGS: 31 16:56:54 -241.873111 0.007119 BFGS: 32 16:56:54 -241.873150 0.005526 BFGS: 33 16:56:54 -241.873167 0.005733 BFGS: 34 16:56:54 -241.873174 0.003606 BFGS: 35 16:56:54 -241.873177 0.001280 BFGS: 36 16:56:54 -241.873179 0.001045 BFGS: 37 16:56:54 -241.873179 0.000821 BFGS: 38 16:56:54 -241.873179 0.000616 BFGS: 39 16:56:54 -241.873179 0.000314 BFGS: 40 16:56:54 -241.873179 0.000090 BFGS: 41 16:56:54 -241.873179 0.000038 BFGS: 42 16:56:55 -241.873179 0.000022 BFGS: 43 16:56:55 -241.873179 0.000019 BFGS: 44 16:56:55 -241.873179 0.000009 BFGS: 45 16:56:55 -241.873179 0.000004 BFGS: 46 16:56:55 -241.873179 0.000001 BFGS: 47 16:56:55 -241.873179 0.000000 BFGS: 48 16:56:55 -241.873179 0.000000 Minimization converged after 48 steps. Maximum force component: 3.9410741988670306e-09 eV/Angstrom Maximum stress component: 9.121078720194229e-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 1.01458042e-33] [3.96669878e-01 3.96669878e-01 1.08705046e-33] [8.96669878e-01 1.03330122e-01 5.00000000e-01] [1.03330122e-01 8.96669878e-01 5.00000000e-01] [6.54244306e-02 7.38971382e-01 0.00000000e+00] [9.34575569e-01 2.61028618e-01 1.08705046e-33] [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 1.15952049e-33] [8.70386835e-01 5.35012940e-01 0.00000000e+00] [1.29613165e-01 4.64987060e-01 3.91338164e-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 0.00000000e+00] [4.64987060e-01 1.29613165e-01 8.15287841e-34] [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([[10.148143322722113, -6.554331553036936e-36, -1.6006193511884396e-31], [-6.916679969196046e-36, 10.148143322722115, -6.240486388149825e-18], [-1.3422197291052115e-32, -3.2506253751373242e-18, 5.315107321055218]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.26834097e-10 -7.26834097e-10 4.46958438e-28] [ 7.26834097e-10 7.26834097e-10 -4.46958438e-28] [ 7.26834097e-10 -7.26834097e-10 4.46958438e-28] [-7.26834097e-10 7.26834097e-10 -4.46958438e-28] [ 3.94107420e-09 1.32407286e-09 -8.14158170e-28] [-3.94107420e-09 -1.32407286e-09 8.14158170e-28] [-1.32407286e-09 3.94107420e-09 -2.42358468e-27] [ 1.32407286e-09 -3.94107420e-09 2.42358468e-27] [-3.94107420e-09 1.32407286e-09 -8.14190927e-28] [ 3.94107420e-09 -1.32407286e-09 8.14190927e-28] [ 1.32407286e-09 3.94107420e-09 -2.42358468e-27] [-1.32407286e-09 -3.94107420e-09 2.42345366e-27] [ 1.93960882e-09 -1.25926922e-09 7.74307902e-28] [-1.93960882e-09 1.25926922e-09 -7.74307902e-28] [ 1.25926922e-09 1.93960882e-09 -1.19270783e-27] [-1.25926922e-09 -1.93960882e-09 1.19267507e-27] [-1.93960882e-09 -1.25926922e-09 7.74307902e-28] [ 1.93960882e-09 1.25926922e-09 -7.74307902e-28] [-1.25926922e-09 1.93960882e-09 -1.19267507e-27] [ 1.25926922e-09 -1.93960882e-09 1.19274059e-27] [-1.27991112e-09 -1.27991112e-09 -2.33293619e-10] [ 1.27991112e-09 1.27991112e-09 -2.33293619e-10] [ 1.27991112e-09 -1.27991112e-09 -2.33293619e-10] [-1.27991112e-09 1.27991112e-09 -2.33293619e-10] [ 1.27991112e-09 -1.27991112e-09 2.33293619e-10] [-1.27991112e-09 1.27991112e-09 2.33293619e-10] [-1.27991112e-09 -1.27991112e-09 2.33293619e-10] [ 1.27991112e-09 1.27991112e-09 2.33293619e-10]] stress = [-9.12107872e-11 -9.12107872e-11 -7.02606644e-11 -2.32593093e-27 -2.85648432e-35 3.17133467e-51] energy per atom = -8.062439305675847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0