Program PW2WANNIER v.5.1.2 starts on 29Oct2015 at 11:42:39 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); 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 14 processors R & G space division: proc/nbgrp/npool/nimage = 14 Reading nscf_save data Reading data from directory: /home/likewise-open/ICN/ksong/Documents/3ql/tmp/3QLBi2Se3.save Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input 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 45 45 17 9793 9793 2331 Max 46 46 18 9808 9808 2368 Sum 637 637 241 137213 137213 32785 Spin CASE ( non-collinear ) 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 (120) - All guiding functions are given Projections: 0.000000 0.000000 2.748009 0 1 1 1.000000 0.000000 0.000000 2.748009 1 1 1 1.000000 0.000000 0.000000 2.748009 1 2 1 1.000000 0.000000 0.000000 2.748009 1 3 1 1.000000 0.499995 0.288672 5.064917 0 1 1 1.000000 0.499995 0.288672 5.064917 1 1 1 1.000000 0.499995 0.288672 5.064917 1 2 1 1.000000 0.499995 0.288672 5.064917 1 3 1 1.000000 0.000000 0.000000 4.150688 0 1 1 1.000000 0.000000 0.000000 4.150688 1 1 1 1.000000 0.000000 0.000000 4.150688 1 2 1 1.000000 0.000000 0.000000 4.150688 1 3 1 1.000000 0.500005 0.288672 6.468030 0 1 1 1.000000 0.500005 0.288672 6.468030 1 1 1 1.000000 0.500005 0.288672 6.468030 1 2 1 1.000000 0.500005 0.288672 6.468030 1 3 1 1.000000 -0.000005 0.577353 1.832259 0 1 1 1.000000 -0.000005 0.577353 1.832259 1 1 1 1.000000 -0.000005 0.577353 1.832259 1 2 1 1.000000 -0.000005 0.577353 1.832259 1 3 1 1.000000 0.000010 0.577344 7.383780 0 1 1 1.000000 0.000010 0.577344 7.383780 1 1 1 1.000000 0.000010 0.577344 7.383780 1 2 1 1.000000 0.000010 0.577344 7.383780 1 3 1 1.000000 0.000000 0.000000 1.451557 0 1 1 1.000000 0.000000 0.000000 1.451557 1 1 1 1.000000 0.000000 0.000000 1.451557 1 2 1 1.000000 0.000000 0.000000 1.451557 1 3 1 1.000000 0.500005 0.288672 3.770637 0 1 1 1.000000 0.500005 0.288672 3.770637 1 1 1 1.000000 0.500005 0.288672 3.770637 1 2 1 1.000000 0.500005 0.288672 3.770637 1 3 1 1.000000 -0.000005 0.577353 6.087762 0 1 1 1.000000 -0.000005 0.577353 6.087762 1 1 1 1.000000 -0.000005 0.577353 6.087762 1 2 1 1.000000 -0.000005 0.577353 6.087762 1 3 1 1.000000 0.000000 0.000000 5.444967 0 1 1 1.000000 0.000000 0.000000 5.444967 1 1 1 1.000000 0.000000 0.000000 5.444967 1 2 1 1.000000 0.000000 0.000000 5.444967 1 3 1 1.000000 -0.000005 0.577353 3.128277 0 1 1 1.000000 -0.000005 0.577353 3.128277 1 1 1 1.000000 -0.000005 0.577353 3.128277 1 2 1 1.000000 -0.000005 0.577353 3.128277 1 3 1 1.000000 0.499990 0.288681 2.290623 0 1 1 1.000000 0.499990 0.288681 2.290623 1 1 1 1.000000 0.499990 0.288681 2.290623 1 2 1 1.000000 0.499990 0.288681 2.290623 1 3 1 1.000000 0.000010 0.577344 4.607748 0 1 1 1.000000 0.000010 0.577344 4.607748 1 1 1 1.000000 0.000010 0.577344 4.607748 1 2 1 1.000000 0.000010 0.577344 4.607748 1 3 1 1.000000 0.500005 0.288672 7.764482 0 1 1 1.000000 0.500005 0.288672 7.764482 1 1 1 1.000000 0.500005 0.288672 7.764482 1 2 1 1.000000 0.500005 0.288672 7.764482 1 3 1 1.000000 0.000000 0.000000 6.925416 0 1 1 1.000000 0.000000 0.000000 6.925416 1 1 1 1.000000 0.000000 0.000000 6.925416 1 2 1 1.000000 0.000000 0.000000 6.925416 1 3 1 1.000000 Reading data about k-point neighbours All neighbours are found Opening pp-files --------------- *** Compute A --------------- AMN: iknum = 121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 AMN calculated --------------- *** Compute M --------------- MMN: iknum = 121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = EXIT CODE: 1 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES ===================================================================================