element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:42:19 -239.114230 0.8230 BFGS: 1 17:42:19 -239.174720 0.8290 BFGS: 2 17:42:19 -239.335419 0.8086 BFGS: 3 17:42:19 -239.419291 0.7612 BFGS: 4 17:42:19 -239.469565 0.7029 BFGS: 5 17:42:19 -239.513023 0.6386 BFGS: 6 17:42:19 -239.558832 0.5702 BFGS: 7 17:42:19 -239.607835 0.4988 BFGS: 8 17:42:19 -239.658568 0.4251 BFGS: 9 17:42:19 -239.708782 0.3651 BFGS: 10 17:42:19 -239.755877 0.3352 BFGS: 11 17:42:19 -239.796999 0.2827 BFGS: 12 17:42:19 -239.828797 0.2959 BFGS: 13 17:42:19 -239.848735 0.3067 BFGS: 14 17:42:19 -239.856580 0.3020 BFGS: 15 17:42:19 -239.864803 0.2814 BFGS: 16 17:42:19 -239.869889 0.2538 BFGS: 17 17:42:19 -239.874093 0.2198 BFGS: 18 17:42:19 -239.878483 0.1744 BFGS: 19 17:42:19 -239.882121 0.1279 BFGS: 20 17:42:19 -239.884224 0.0981 BFGS: 21 17:42:19 -239.885899 0.0752 BFGS: 22 17:42:19 -239.887757 0.0651 BFGS: 23 17:42:19 -239.888993 0.0374 BFGS: 24 17:42:19 -239.889449 0.0163 BFGS: 25 17:42:19 -239.889580 0.0133 BFGS: 26 17:42:19 -239.889654 0.0120 BFGS: 27 17:42:19 -239.889711 0.0071 BFGS: 28 17:42:19 -239.889733 0.0057 BFGS: 29 17:42:19 -239.889739 0.0052 BFGS: 30 17:42:19 -239.889745 0.0044 BFGS: 31 17:42:19 -239.889753 0.0031 BFGS: 32 17:42:19 -239.889760 0.0024 BFGS: 33 17:42:19 -239.889764 0.0026 BFGS: 34 17:42:19 -239.889765 0.0026 BFGS: 35 17:42:19 -239.889767 0.0024 BFGS: 36 17:42:19 -239.889769 0.0019 BFGS: 37 17:42:19 -239.889772 0.0019 BFGS: 38 17:42:19 -239.889774 0.0013 BFGS: 39 17:42:19 -239.889775 0.0014 BFGS: 40 17:42:19 -239.889775 0.0012 BFGS: 41 17:42:19 -239.889776 0.0006 BFGS: 42 17:42:19 -239.889776 0.0004 BFGS: 43 17:42:19 -239.889776 0.0003 BFGS: 44 17:42:19 -239.889776 0.0003 BFGS: 45 17:42:19 -239.889776 0.0003 BFGS: 46 17:42:19 -239.889776 0.0003 BFGS: 47 17:42:19 -239.889776 0.0002 BFGS: 48 17:42:19 -239.889776 0.0002 BFGS: 49 17:42:19 -239.889776 0.0001 BFGS: 50 17:42:20 -239.889776 0.0001 BFGS: 51 17:42:20 -239.889776 0.0000 BFGS: 52 17:42:20 -239.889776 0.0000 BFGS: 53 17:42:20 -239.889776 0.0000 BFGS: 54 17:42:20 -239.889776 0.0000 BFGS: 55 17:42:20 -239.889776 0.0000 BFGS: 56 17:42:20 -239.889776 0.0000 BFGS: 57 17:42:20 -239.889776 0.0000 BFGS: 58 17:42:20 -239.889776 0.0000 BFGS: 59 17:42:20 -239.889776 0.0000 BFGS: 60 17:42:20 -239.889776 0.0000 BFGS: 61 17:42:20 -239.889776 0.0000 BFGS: 62 17:42:20 -239.889776 0.0000 BFGS: 63 17:42:20 -239.889776 0.0000 BFGS: 64 17:42:20 -239.889776 0.0000 BFGS: 65 17:42:20 -239.889776 0.0000 BFGS: 66 17:42:20 -239.889776 0.0000 BFGS: 67 17:42:20 -239.889776 0.0000 BFGS: 68 17:42:20 -239.889776 0.0000 BFGS: 69 17:42:20 -239.889776 0.0000 BFGS: 70 17:42:20 -239.889776 0.0000 BFGS: 71 17:42:20 -239.889776 0.0000 BFGS: 72 17:42:20 -239.889776 0.0000 BFGS: 73 17:42:20 -239.889776 0.0000 BFGS: 74 17:42:20 -239.889776 0.0000 BFGS: 75 17:42:20 -239.889776 0.0000 BFGS: 76 17:42:20 -239.889776 0.0000 BFGS: 77 17:42:20 -239.889776 0.0000 BFGS: 78 17:42:20 -239.889776 0.0000 BFGS: 79 17:42:20 -239.889776 0.0000 BFGS: 80 17:42:20 -239.889776 0.0000 BFGS: 81 17:42:20 -239.889776 0.0000 BFGS: 82 17:42:20 -239.889776 0.0000 BFGS: 83 17:42:20 -239.889776 0.0000 BFGS: 84 17:42:20 -239.889776 0.0000 BFGS: 85 17:42:20 -239.889776 0.0000 BFGS: 86 17:42:20 -239.889776 0.0000 Minimization converged after 86 steps. Maximum force component: 8.514402640819755e-09 eV/Angstrom Maximum stress component: 1.2092270563569527e-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', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 6.11816527e-33 2.50000000e-01] [8.17985814e-01 3.17985814e-01 2.67836900e-04] [1.82014186e-01 6.82014186e-01 2.67836900e-04] [3.17985814e-01 1.82014186e-01 9.99732163e-01] [6.82014186e-01 8.17985814e-01 9.99732163e-01] [6.01179452e-01 1.01179452e-01 7.50000000e-01] [3.98820548e-01 8.98820548e-01 7.50000000e-01] [1.01179452e-01 3.98820548e-01 2.50000000e-01] [8.98820548e-01 6.01179452e-01 2.50000000e-01] [1.82014186e-01 6.82014186e-01 4.99732163e-01] [8.17985814e-01 3.17985814e-01 4.99732163e-01] [6.82014186e-01 8.17985814e-01 5.00267837e-01] [3.17985814e-01 1.82014186e-01 5.00267837e-01] [3.69875855e-02 1.31789783e-01 2.50000000e-01] [9.63012414e-01 8.68210217e-01 2.50000000e-01] [1.31789783e-01 9.63012414e-01 7.50000000e-01] [8.68210217e-01 3.69875855e-02 7.50000000e-01] [4.63012414e-01 6.31789783e-01 7.50000000e-01] [5.36987586e-01 3.68210217e-01 7.50000000e-01] [3.68210217e-01 4.63012414e-01 2.50000000e-01] [6.31789783e-01 5.36987586e-01 2.50000000e-01] [7.66320405e-01 6.69381358e-02 2.50000000e-01] [2.33679595e-01 9.33061864e-01 2.50000000e-01] [6.69381358e-02 2.33679595e-01 7.50000000e-01] [9.33061864e-01 7.66320405e-01 7.50000000e-01] [7.33679595e-01 5.66938136e-01 7.50000000e-01] [2.66320405e-01 4.33061864e-01 7.50000000e-01] [4.33061864e-01 7.33679595e-01 2.50000000e-01] [5.66938136e-01 2.66320405e-01 2.50000000e-01]] cellpar = Cell([[10.128329848506585, -4.234306062893866e-36, 1.1169198793678833e-36], [6.430427027878094e-36, 10.128329848506576, -1.891695480365779e-18], [-2.0749336221309205e-38, -1.0017121292641203e-18, 5.431831033499806]]) forces = [[-4.99365216e-31 -6.40278353e-29 3.41778279e-10] [-9.98730432e-31 6.40278353e-29 -3.41778279e-10] [-2.37595710e-09 -2.37595710e-09 -1.18481463e-09] [ 2.37595710e-09 2.37595710e-09 -1.18481463e-09] [-2.37595710e-09 2.37595710e-09 1.18481463e-09] [ 2.37595710e-09 -2.37595710e-09 1.18481463e-09] [ 2.85528416e-09 2.85528416e-09 -1.41111846e-09] [-2.85528416e-09 -2.85528416e-09 -1.41111846e-09] [ 2.85528416e-09 -2.85528416e-09 1.41111846e-09] [-2.85528416e-09 2.85528416e-09 1.41111846e-09] [ 1.24960552e-09 1.24960552e-09 -2.84093506e-09] [-1.24960552e-09 -1.24960552e-09 -2.84093506e-09] [ 1.24960552e-09 -1.24960552e-09 2.84093506e-09] [-1.24960552e-09 1.24960552e-09 2.84093506e-09] [ 8.51440264e-09 9.48117665e-11 -1.61000907e-09] [-8.51440264e-09 -9.48117665e-11 -1.61000907e-09] [ 9.48117665e-11 -8.51440264e-09 1.61000907e-09] [-9.48117665e-11 8.51440264e-09 1.61000907e-09] [-8.51440264e-09 9.48117665e-11 1.61000907e-09] [ 8.51440264e-09 -9.48117665e-11 1.61000907e-09] [-9.48117665e-11 -8.51440264e-09 -1.61000907e-09] [ 9.48117665e-11 8.51440264e-09 -1.61000907e-09] [ 6.02144869e-10 -3.23427249e-09 1.13644471e-10] [-6.02144869e-10 3.23427249e-09 1.13644471e-10] [-3.23427249e-09 -6.02144869e-10 -1.13644471e-10] [ 3.23427249e-09 6.02144869e-10 -1.13644471e-10] [-6.02144869e-10 -3.23427249e-09 -1.13644471e-10] [ 6.02144869e-10 3.23427249e-09 -1.13644471e-10] [ 3.23427249e-09 -6.02144869e-10 1.13644471e-10] [-3.23427249e-09 6.02144869e-10 1.13644471e-10]] stress = [ 1.20922706e-10 1.20922706e-10 6.29027317e-11 1.06437503e-26 -1.12022788e-34 3.33499376e-51] energy per atom = -7.996325880775312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP30_113_c3e2f, while relaxed is A_tP30_136_af2ij. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.