mirror of https://gitlab.com/QEF/q-e.git
128 lines
3.6 KiB
Plaintext
128 lines
3.6 KiB
Plaintext
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Program PW2WANNIER v.7.3.1 starts on 25Jul2024 at 12:39: 0
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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 1 processors
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MPI processes distributed on 1 nodes
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193407 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/GaAs.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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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 955 955 271 19195 19195 2975
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions
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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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0.353553 1.060660 1.060660 -3 1 1 1.000000
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0.353553 1.060660 1.060660 -3 2 1 1.000000
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0.353553 1.060660 1.060660 -3 3 1 1.000000
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0.353553 1.060660 1.060660 -3 4 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 = 8
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1 2 3 4 5 6 7 8
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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 = 8
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1 2 3 4 5 6 7 8
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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 : 0.15s CPU 0.15s WALL ( 1 calls)
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compute_amn : 0.74s CPU 0.74s WALL ( 1 calls)
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compute_mmn : 0.11s CPU 0.12s WALL ( 1 calls)
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Internal routines:
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compute_u_kb : 0.11s CPU 0.11s WALL ( 64 calls)
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PW2WANNIER : 1.01s CPU 1.01s WALL
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This run was terminated on: 12:39: 1 25Jul2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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