mirror of https://gitlab.com/QEF/q-e.git
129 lines
4.0 KiB
Plaintext
129 lines
4.0 KiB
Plaintext
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Program PW2WANNIER v.6.4rc starts on 1Mar2019 at 15:58:51
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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 1 processors
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MPI processes distributed on 1 nodes
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Reading nscf_save data
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Reading data from directory:
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/home/giannozz/q-e-mio/tempdir/di.save/
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Message from routine pw_readschema_file:
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failed retrieving input info from xml file, please check it
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 199 199 85 1917 1917 459
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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 projections
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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 : 0.10s CPU 0.11s WALL ( 1 calls)
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compute_amn : 2.55s CPU 2.55s WALL ( 1 calls)
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compute_mmn : 0.25s CPU 0.27s WALL ( 1 calls)
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PW2WANNIER : 2.91s CPU 2.94s WALL
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This run was terminated on: 15:58:54 1Mar2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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