[Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[Paolo Giannozzi]

There is a hard-coded limit to npk=40000 k-points or so:

$ grep 'too many k points' */*/*f90
[...]
PW/src/set_kplusq.f90:     if (2 * nks.gt.npk) call errore ('set_kplusq',
'too many k points', &
[...]

$ grep npk Modules/*f90
[...]
Modules/parameters.f90:       npk    = 40000,  &! max number of
k-points
[...]

You have to change the value of "npk" and recompile (may take some time).

Paolo

On Tue, Jul 14, 2015 at 5:24 PM, German Samolyuk <samolyuk at gmail.com> wrote:

> Dear QE developers, users,
>
> I'm trying to calculate phonon in Ni with ultrasoft
> pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
> It perfectly works for nxnxn with n <= 6 but fail with larger n starting
> from 7.
> for  q =    0.5714286  -0.2857143   0.8571429
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine set_kup_and_kdw (27648):
>      too many k points
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> I run
>
> mpirun ./ph.x -npool 64 < ni.ph.in > ni.ph.out
>
>
> with ni.ph.in
>
> Electron-phonon coefficients for Ni
>  &inputph
>  tr2_ph=1.0d-12,
>  prefix='Ni',
>  amass(1)=58.70,
>  outdir='.',
>  fildyn='ni.dyn',
>  ldisp=.true.
>  nq1=7, nq2=7, nq3=7
> /
>
>
>
>
> 5.1 QE version
>
> intel based cluster 16 cores per node. QE espresso compiled with intel
> compiler.
>
>
>
> What can cause this problem?
>
>
> Thank you,
>
> German,
>
> German Samolyuk, ORNL, USA
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150714/a84d6683/attachment.html>