[QE-users] Is wfcdir still functional?

[Paolo Giannozzi]

I think wfcdir is still used when wavefunctions are saved to disk during
the scf calculation (option disk_io='high', that shouldn't be normally
used) but not for writing the final data.

Is there a good reason to use wfcdir? My opinion is that it should be
deleted, together with outdir and pseudo_dir: values that depend upon the
specific machine should be read from the command line or (better) from
environment variables, not from input data. Input data should be portable.

Paolo

On Tue, Oct 6, 2020 at 11:09 PM Daniel Marchand <daniel.marchand at gmail.com>
wrote:

> I am trying to make use of the wfcdir setting, but it seems that it does
> nothing. For example, the code below works fine but wavefunction files are
> saved to the outdir and not the wfcdir. I saw a post from 2011 that wfcdir
> was working back then, but does anyone know if it's been deprecated?
>
> Best,
>
> Daniel Marchand (PhD student EPFL)
>
>
> &CONTROL
>   calculation = 'scf'
>   disk_io = 'low'
>   etot_conv_thr =   1.0000000000d-05
>   forc_conv_thr =   1.0000000000d-04
>   outdir =  MY_OUT_DIR
>   wfcdir = MY_WFC_DIR
>   prefix = 'aiida'
>   pseudo_dir = './pseudo/'
>   verbosity = 'high'
> /
> &SYSTEM
>   ecutrho = 360
>   ecutwfc = 30
>   hubbard_u(2) =   4.4062500000d+00
>   ibrav = 0
>   lda_plus_u = .false.
>   lspinorb = .true.
>   nat = 2
>   nbnd = 21
>   noncolin = .true.
>   ntyp = 2
>   occupations = 'tetrahedra_opt'
> /
> &ELECTRONS
>   conv_thr =   1.0000000000d-08
> /
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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