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 15:07:16 -239.114230 0.823031 BFGS: 1 15:07:16 -239.174720 0.829015 BFGS: 2 15:07:16 -239.335419 0.808617 BFGS: 3 15:07:17 -239.419291 0.761182 BFGS: 4 15:07:17 -239.469565 0.702943 BFGS: 5 15:07:17 -239.513023 0.638604 BFGS: 6 15:07:17 -239.558832 0.570175 BFGS: 7 15:07:17 -239.607835 0.498838 BFGS: 8 15:07:17 -239.658568 0.425069 BFGS: 9 15:07:17 -239.708782 0.365056 BFGS: 10 15:07:18 -239.755877 0.335217 BFGS: 11 15:07:18 -239.796999 0.282702 BFGS: 12 15:07:18 -239.828797 0.295855 BFGS: 13 15:07:18 -239.848735 0.306695 BFGS: 14 15:07:18 -239.856580 0.302041 BFGS: 15 15:07:18 -239.864803 0.281355 BFGS: 16 15:07:19 -239.869889 0.253818 BFGS: 17 15:07:19 -239.874093 0.219773 BFGS: 18 15:07:19 -239.878483 0.174369 BFGS: 19 15:07:19 -239.882121 0.127853 BFGS: 20 15:07:19 -239.884224 0.098064 BFGS: 21 15:07:19 -239.885899 0.075249 BFGS: 22 15:07:20 -239.887757 0.065144 BFGS: 23 15:07:20 -239.888993 0.037447 BFGS: 24 15:07:20 -239.889449 0.016302 BFGS: 25 15:07:20 -239.889580 0.013287 BFGS: 26 15:07:20 -239.889654 0.011950 BFGS: 27 15:07:20 -239.889711 0.007143 BFGS: 28 15:07:20 -239.889733 0.005717 BFGS: 29 15:07:21 -239.889739 0.005196 BFGS: 30 15:07:21 -239.889745 0.004386 BFGS: 31 15:07:21 -239.889753 0.003053 BFGS: 32 15:07:21 -239.889760 0.002377 BFGS: 33 15:07:21 -239.889764 0.002584 BFGS: 34 15:07:21 -239.889765 0.002556 BFGS: 35 15:07:21 -239.889767 0.002350 BFGS: 36 15:07:22 -239.889769 0.001897 BFGS: 37 15:07:22 -239.889772 0.001910 BFGS: 38 15:07:22 -239.889774 0.001348 BFGS: 39 15:07:22 -239.889775 0.001356 BFGS: 40 15:07:22 -239.889775 0.001200 BFGS: 41 15:07:22 -239.889776 0.000604 BFGS: 42 15:07:23 -239.889776 0.000392 BFGS: 43 15:07:23 -239.889776 0.000323 BFGS: 44 15:07:23 -239.889776 0.000294 BFGS: 45 15:07:23 -239.889776 0.000290 BFGS: 46 15:07:23 -239.889776 0.000253 BFGS: 47 15:07:23 -239.889776 0.000213 BFGS: 48 15:07:23 -239.889776 0.000171 BFGS: 49 15:07:24 -239.889776 0.000129 BFGS: 50 15:07:24 -239.889776 0.000083 BFGS: 51 15:07:24 -239.889776 0.000031 BFGS: 52 15:07:24 -239.889776 0.000039 BFGS: 53 15:07:24 -239.889776 0.000039 BFGS: 54 15:07:24 -239.889776 0.000037 BFGS: 55 15:07:24 -239.889776 0.000032 BFGS: 56 15:07:25 -239.889776 0.000025 BFGS: 57 15:07:25 -239.889776 0.000017 BFGS: 58 15:07:25 -239.889776 0.000013 BFGS: 59 15:07:25 -239.889776 0.000013 BFGS: 60 15:07:25 -239.889776 0.000013 BFGS: 61 15:07:25 -239.889776 0.000011 BFGS: 62 15:07:25 -239.889776 0.000006 BFGS: 63 15:07:26 -239.889776 0.000005 BFGS: 64 15:07:26 -239.889776 0.000004 BFGS: 65 15:07:26 -239.889776 0.000002 BFGS: 66 15:07:26 -239.889776 0.000002 BFGS: 67 15:07:26 -239.889776 0.000001 BFGS: 68 15:07:26 -239.889776 0.000001 BFGS: 69 15:07:26 -239.889776 0.000001 BFGS: 70 15:07:26 -239.889776 0.000001 BFGS: 71 15:07:27 -239.889776 0.000000 BFGS: 72 15:07:27 -239.889776 0.000000 BFGS: 73 15:07:27 -239.889776 0.000000 BFGS: 74 15:07:27 -239.889776 0.000000 BFGS: 75 15:07:27 -239.889776 0.000000 BFGS: 76 15:07:27 -239.889776 0.000000 BFGS: 77 15:07:27 -239.889776 0.000000 BFGS: 78 15:07:28 -239.889776 0.000000 BFGS: 79 15:07:28 -239.889776 0.000000 BFGS: 80 15:07:28 -239.889776 0.000000 BFGS: 81 15:07:28 -239.889776 0.000000 BFGS: 82 15:07:28 -239.889776 0.000000 BFGS: 83 15:07:28 -239.889776 0.000000 BFGS: 84 15:07:28 -239.889776 0.000000 BFGS: 85 15:07:29 -239.889776 0.000000 BFGS: 86 15:07:29 -239.889776 0.000000 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.