Program PW2WANNIER v.6.4.1 starts on 17Sep2019 at 14:16:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Reading nscf_save data Reading data from directory: ./work/c.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 8 4 1026 558 188 Max 13 9 5 1049 581 208 Sum 301 199 97 24905 13597 4789 negative rho (up, down): 1.843E-04 0.000E+00 Spin CASE ( default = unpolarized ) Wannier mode is: standalone ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 2) - All guiding functions are given Projections: 0.000000 0.000000 0.000000 1 1 1 1.000000 0.500005 0.288672 0.000000 1 1 1 1.000000 Reading data about k-point neighbours All neighbours are found Opening pp-files ---------------- *** Compute DMN ---------------- Number of symmetry operators = 24 1-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886752 0.0000000 3-th symmetry operators is -1.0000000 -0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 4-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886752 0.0000000 5-th symmetry operators is 0.5000000 -0.8660254 0.0000000 0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886751 0.0000000 6-th symmetry operators is 0.5000000 0.8660254 0.0000000 -0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886752 0.0000000 7-th symmetry operators is -0.5000000 -0.8660254 0.0000000 0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 8-th symmetry operators is -0.5000000 0.8660254 0.0000000 -0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 9-th symmetry operators is 0.5000000 -0.8660254 0.0000000 -0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 10-th symmetry operators is 0.5000000 0.8660254 0.0000000 0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 11-th symmetry operators is -0.5000000 -0.8660254 0.0000000 -0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886752 0.0000000 12-th symmetry operators is -0.5000000 0.8660254 0.0000000 0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886751 0.0000000 13-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886752 0.0000000 14-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 15-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886752 0.0000000 16-th symmetry operators is -1.0000000 -0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 17-th symmetry operators is -0.5000000 0.8660254 0.0000000 -0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 18-th symmetry operators is -0.5000000 -0.8660254 0.0000000 0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 19-th symmetry operators is 0.5000000 0.8660254 0.0000000 -0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886752 0.0000000 20-th symmetry operators is 0.5000000 -0.8660254 0.0000000 0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.5000000 -0.2886751 0.0000000 21-th symmetry operators is -0.5000000 0.8660254 0.0000000 0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886751 0.0000000 22-th symmetry operators is -0.5000000 -0.8660254 0.0000000 -0.8660254 0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 -0.2886752 0.0000000 23-th symmetry operators is 0.5000000 0.8660254 0.0000000 0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 24-th symmetry operators is 0.5000000 -0.8660254 0.0000000 -0.8660254 -0.5000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 DMN(d_matrix_wann): nir = 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DMN(d_matrix_wann) calculated DMN(d_matrix_band): nir = 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DMN(d_matrix_band) calculated -------------------------- *** Compute A projections -------------------------- AMN: iknum = 100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 AMN calculated --------------- *** Compute M --------------- MMN: iknum = 100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 MMN calculated ----------------------------------- *** Orbital terms are not computed ----------------------------------- ---------------- *** Write bands ---------------- -------------------- *** Write plot info -------------------- UNK: iknum = 100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 UNK written ----------------------------- *** Parity info is not printed ----------------------------- ------------ *** Stop pp ------------ init_pw2wan : 0.53s CPU 4.44s WALL ( 1 calls) compute_dmn : 2.13s CPU 5.64s WALL ( 1 calls) compute_amn : 0.55s CPU 0.64s WALL ( 1 calls) compute_mmn : 1.75s CPU 3.22s WALL ( 1 calls) write_unk : 2.37s CPU 15.49s WALL ( 1 calls) PW2WANNIER : 7.35s CPU 29.68s WALL This run was terminated on: 14:17: 3 17Sep2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=