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 16:54:11 -239.114230 0.823031 BFGS: 1 16:54:11 -239.174720 0.829015 BFGS: 2 16:54:11 -239.335419 0.808617 BFGS: 3 16:54:11 -239.419291 0.761182 BFGS: 4 16:54:11 -239.469565 0.702943 BFGS: 5 16:54:11 -239.513023 0.638604 BFGS: 6 16:54:11 -239.558832 0.570175 BFGS: 7 16:54:11 -239.607835 0.498838 BFGS: 8 16:54:11 -239.658568 0.425069 BFGS: 9 16:54:11 -239.708782 0.365056 BFGS: 10 16:54:11 -239.755877 0.335217 BFGS: 11 16:54:11 -239.796999 0.282702 BFGS: 12 16:54:11 -239.828797 0.295855 BFGS: 13 16:54:11 -239.848735 0.306695 BFGS: 14 16:54:11 -239.856580 0.302041 BFGS: 15 16:54:11 -239.864803 0.281355 BFGS: 16 16:54:11 -239.869889 0.253818 BFGS: 17 16:54:11 -239.874093 0.219773 BFGS: 18 16:54:11 -239.878483 0.174369 BFGS: 19 16:54:11 -239.882121 0.127853 BFGS: 20 16:54:11 -239.884224 0.098064 BFGS: 21 16:54:11 -239.885899 0.075249 BFGS: 22 16:54:11 -239.887757 0.065144 BFGS: 23 16:54:11 -239.888993 0.037447 BFGS: 24 16:54:11 -239.889449 0.016302 BFGS: 25 16:54:11 -239.889580 0.013287 BFGS: 26 16:54:11 -239.889654 0.011950 BFGS: 27 16:54:12 -239.889711 0.007143 BFGS: 28 16:54:12 -239.889733 0.005717 BFGS: 29 16:54:12 -239.889739 0.005196 BFGS: 30 16:54:12 -239.889745 0.004386 BFGS: 31 16:54:12 -239.889753 0.003053 BFGS: 32 16:54:12 -239.889760 0.002377 BFGS: 33 16:54:12 -239.889764 0.002584 BFGS: 34 16:54:12 -239.889765 0.002556 BFGS: 35 16:54:12 -239.889767 0.002350 BFGS: 36 16:54:12 -239.889769 0.001897 BFGS: 37 16:54:12 -239.889772 0.001910 BFGS: 38 16:54:12 -239.889774 0.001348 BFGS: 39 16:54:12 -239.889775 0.001356 BFGS: 40 16:54:12 -239.889775 0.001200 BFGS: 41 16:54:12 -239.889776 0.000604 BFGS: 42 16:54:12 -239.889776 0.000392 BFGS: 43 16:54:12 -239.889776 0.000323 BFGS: 44 16:54:12 -239.889776 0.000294 BFGS: 45 16:54:12 -239.889776 0.000290 BFGS: 46 16:54:12 -239.889776 0.000253 BFGS: 47 16:54:12 -239.889776 0.000213 BFGS: 48 16:54:12 -239.889776 0.000171 BFGS: 49 16:54:12 -239.889776 0.000129 BFGS: 50 16:54:12 -239.889776 0.000083 BFGS: 51 16:54:12 -239.889776 0.000031 BFGS: 52 16:54:12 -239.889776 0.000039 BFGS: 53 16:54:12 -239.889776 0.000039 BFGS: 54 16:54:12 -239.889776 0.000037 BFGS: 55 16:54:12 -239.889776 0.000032 BFGS: 56 16:54:12 -239.889776 0.000025 BFGS: 57 16:54:12 -239.889776 0.000017 BFGS: 58 16:54:12 -239.889776 0.000013 BFGS: 59 16:54:12 -239.889776 0.000013 BFGS: 60 16:54:12 -239.889776 0.000013 BFGS: 61 16:54:12 -239.889776 0.000011 BFGS: 62 16:54:12 -239.889776 0.000006 BFGS: 63 16:54:12 -239.889776 0.000005 BFGS: 64 16:54:12 -239.889776 0.000004 BFGS: 65 16:54:12 -239.889776 0.000002 BFGS: 66 16:54:12 -239.889776 0.000002 BFGS: 67 16:54:12 -239.889776 0.000001 BFGS: 68 16:54:13 -239.889776 0.000001 BFGS: 69 16:54:13 -239.889776 0.000001 BFGS: 70 16:54:13 -239.889776 0.000001 BFGS: 71 16:54:13 -239.889776 0.000000 BFGS: 72 16:54:13 -239.889776 0.000000 BFGS: 73 16:54:13 -239.889776 0.000000 BFGS: 74 16:54:13 -239.889776 0.000000 BFGS: 75 16:54:13 -239.889776 0.000000 BFGS: 76 16:54:13 -239.889776 0.000000 BFGS: 77 16:54:13 -239.889776 0.000000 BFGS: 78 16:54:13 -239.889776 0.000000 BFGS: 79 16:54:13 -239.889776 0.000000 BFGS: 80 16:54:13 -239.889776 0.000000 BFGS: 81 16:54:13 -239.889776 0.000000 BFGS: 82 16:54:13 -239.889776 0.000000 BFGS: 83 16:54:13 -239.889776 0.000000 BFGS: 84 16:54:13 -239.889776 0.000000 BFGS: 85 16:54:13 -239.889776 0.000000 BFGS: 86 16:54:13 -239.889776 0.000000 Minimization converged after 86 steps. Maximum force component: 8.514406321149112e-09 eV/Angstrom Maximum stress component: 1.2092287947730722e-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 = [[2.81498323e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 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, 9.209070688774667e-36, -2.1179186711518019e-38], [4.338295386304118e-36, 10.128329848506578, -1.7010161261577197e-19], [-5.84598495606637e-37, -8.476426207821269e-20, 5.431831033499807]]) forces = [[-3.67840427e-47 -5.33352764e-30 3.41781079e-10] [ 2.49682608e-31 5.33352764e-30 -3.41781079e-10] [-2.37595572e-09 -2.37595572e-09 -1.18483526e-09] [ 2.37595572e-09 2.37595572e-09 -1.18483526e-09] [-2.37595572e-09 2.37595572e-09 1.18483526e-09] [ 2.37595572e-09 -2.37595572e-09 1.18483526e-09] [ 2.85528689e-09 2.85528689e-09 -1.41111801e-09] [-2.85528689e-09 -2.85528689e-09 -1.41111801e-09] [ 2.85528689e-09 -2.85528689e-09 1.41111801e-09] [-2.85528689e-09 2.85528689e-09 1.41111801e-09] [ 1.24960983e-09 1.24960983e-09 -2.84091549e-09] [-1.24960983e-09 -1.24960983e-09 -2.84091549e-09] [ 1.24960983e-09 -1.24960983e-09 2.84091549e-09] [-1.24960983e-09 1.24960983e-09 2.84091549e-09] [ 8.51440632e-09 9.48208823e-11 -1.61001267e-09] [-8.51440632e-09 -9.48208823e-11 -1.61001267e-09] [ 9.48208823e-11 -8.51440632e-09 1.61001267e-09] [-9.48208823e-11 8.51440632e-09 1.61001267e-09] [-8.51440632e-09 9.48208823e-11 1.61001267e-09] [ 8.51440632e-09 -9.48208823e-11 1.61001267e-09] [-9.48208823e-11 -8.51440632e-09 -1.61001267e-09] [ 9.48208823e-11 8.51440632e-09 -1.61001267e-09] [ 6.02144281e-10 -3.23426899e-09 1.13644805e-10] [-6.02144281e-10 3.23426899e-09 1.13644805e-10] [-3.23426899e-09 -6.02144281e-10 -1.13644805e-10] [ 3.23426899e-09 6.02144281e-10 -1.13644805e-10] [-6.02144281e-10 -3.23426899e-09 -1.13644805e-10] [ 6.02144281e-10 3.23426899e-09 -1.13644805e-10] [ 3.23426899e-09 -6.02144281e-10 1.13644805e-10] [-3.23426899e-09 6.02144281e-10 1.13644805e-10]] stress = [1.20922879e-10 1.20922879e-10 6.29032290e-11 7.83214582e-28 4.48091150e-34 2.38837691e-51] energy per atom = -7.9963258807753155 =============================================== 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.