mirror of https://gitlab.com/QEF/q-e.git
130 lines
4.1 KiB
Plaintext
130 lines
4.1 KiB
Plaintext
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Program PW2WANNIER v.6.2 starts on 4Apr2018 at 13: 9:12
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Reading nscf_save data
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Reading data from directory:
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/home/paulatto/espresso/tempdir/di_open.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 49 49 18 477 477 102
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Max 50 50 19 481 481 104
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Sum 199 199 73 1917 1917 411
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Spin CASE ( default = unpolarized )
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Wannier mode is: standalone
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-----------------
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*** Reading nnkp
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-----------------
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Checking info from wannier.nnkp file
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- Real lattice is ok
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- Reciprocal lattice is ok
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- K-points are ok
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- Number of wannier functions is ok ( 4)
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- All guiding functions are given
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Projections:
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0.000000 0.000000 0.000000 0 1 1 1.000000
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-0.250000 0.250000 0.000000 0 1 1 1.000000
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0.000000 0.250000 0.250000 0 1 1 1.000000
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-0.250000 0.000000 0.250000 0 1 1 1.000000
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Reading data about k-point neighbours
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All neighbours are found
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Opening pp-files
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---------------
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*** Compute A
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---------------
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AMN: iknum = 64
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18 19 20
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21 22 23 24 25 26 27 28 29 30
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31 32 33 34 35 36 37 38 39 40
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41 42 43 44 45 46 47 48 49 50
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51 52 53 54 55 56 57 58 59 60
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61 62 63 64
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AMN calculated
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---------------
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*** Compute M
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---------------
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MMN: iknum = 64
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18 19 20
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21 22 23 24 25 26 27 28 29 30
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31 32 33 34 35 36 37 38 39 40
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41 42 43 44 45 46 47 48 49 50
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51 52 53 54 55 56 57 58 59 60
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61 62 63 64
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MMN calculated
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-----------------------------------
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*** Orbital terms are not computed
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-----------------------------------
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----------------
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*** Write bands
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----------------
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-----------------------------
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*** Plot info is not printed
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-----------------------------
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-----------------------------
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*** Parity info is not printed
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-----------------------------
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------------
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*** Stop pp
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------------
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init_pw2wan : 0.08s CPU 0.08s WALL ( 1 calls)
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compute_amn : 0.52s CPU 0.55s WALL ( 1 calls)
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compute_mmn : 0.20s CPU 0.23s WALL ( 1 calls)
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PW2WANNIER : 0.60s CPU 0.64s WALL
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This run was terminated on: 13: 9:13 4Apr2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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