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

[Léo Gaspard]

Dear Paolo,

Thank you, it was indeed the case, I tried to run it again in a clean 
directory and got the correct result.


Léo

Le 07/02/2022 à 15:42, Paolo Giannozzi a écrit :
> 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
>
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>     <http://www.max-centre.eu>)
>     users mailing list users at lists.quantum-espresso.org
>     https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> -- 
> 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
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220208/aba9f7c2/attachment.html>