[QE-users] Number of wfc.dat files different from the number of k-points

[Paolo Giannozzi]

On Mon, Feb 7, 2022 at 1:55 PM Léo Gaspard <leo.gaspard at outlook.fr> wrote:


> The  program runs correctly and the SCF output file says that it generated
> 59 k-points. But if I look at the La2CuO4.save directory, there are 105
> different wfcN.dat files.
>

"leftover" files from previous runs?

Paolo


>
> My understanding was that there was one wfcN.dat file per k-point, so I
> don't understand the reason there are more than 59 in this case.
>
> I am using QE-6.8.
>
> My input :
>
> --------------------------------------------------------------------------
>
> &CONTROL
>      calculation='scf',
>      restart_mode='from_scratch',
>      verbosity='high',
>
>      title='La2CuO4',
>      outdir='.',
>      pseudo_dir='.',
>      prefix='La2CuO4',
>      etot_conv_thr=1.0D-10,
> /
> &SYSTEM
>      A=3.813804
>      B=3.813804,
>      C=13.22490200,
>      space_group=139,
>
>      ecutwfc=90,
>      ecutrho=400,
>
>      nat=4,
>      ntyp=3,
>
>      occupations='smearing',
>      smearing='mv',
>      degauss=0.02
> /
> &ELECTRONS
>      electron_maxstep=100,
>      conv_thr=1d-9,
>      startingwfc="atomic",
> /
> ATOMIC_SPECIES
> La  138.90547 La.upf
> Cu   63.546   Cu.upf
> O    15.999  O.upf
>
> ATOMIC_POSITIONS crystal_sg
> La  0.0000000000 0.0000000000 0.3608930000
> Cu  0.0000000000 0.0000000000 0.0000000000
> O   0.0000000000 0.0000000000 0.1862260000
> O   0.0000000000 0.5000000000 0.0000000000
>
> K_POINTS automatic
>   8 8 8 0 0 0
> --------------------------------------------------------------------------
>
>
> Best regards,
>
> Léo Gapard
>
> Université Toulouse III - Paul Sabatier
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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