mirror of https://gitlab.com/QEF/q-e.git
133 lines
3.8 KiB
Plaintext
133 lines
3.8 KiB
Plaintext
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Program PW2WANNIER v.7.3.1 starts on 5Jun2024 at 10:53:43
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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241179 MiB available memory on the printing compute node when the environment starts
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Reading nscf_save data
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Reading xml data from directory:
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/home/colonna_n/CODES/q-e-kcw-soc/tempdir/cri3.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PW
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( 1 4 0 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 269 269 73 7767 7767 1130
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Max 270 270 74 7768 7768 1134
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Sum 2159 2159 591 62139 62139 9063
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Using Slab Decomposition
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Check: negative core charge= -0.000182
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Reading collected, re-writing distributed wavefunctions
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Spin CASE ( down )
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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 ( 2)
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- All guiding functions are given
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Projections:
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0.000000 0.514807 0.000892 0 1 1 1.000000
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0.000000 0.514807 0.856414 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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Number of local k points = 16
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16
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AMN calculated
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---------------
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*** Compute M
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---------------
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Number of local k points = 16
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1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16
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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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*** SHC 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 : 0.13s CPU 0.16s WALL ( 1 calls)
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compute_amn : 0.16s CPU 0.17s WALL ( 1 calls)
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compute_mmn : 0.04s CPU 0.06s WALL ( 1 calls)
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Internal routines:
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compute_u_kb : 0.03s CPU 0.04s WALL ( 64 calls)
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PW2WANNIER : 0.34s CPU 0.39s WALL
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This run was terminated on: 10:53:43 5Jun2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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