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

[Nicola Marzari]

Dear German,


I think this is the problem - if you search for your error message in 
the code,
you can see it comes from the subroutine set_kup_and_kdw:

PW/src/set_kup_and_kdw.f90:35:  if (2*nkstot > npk) call errore 
('set_kup_and_kdw','too many k points',nkstot)

that complains because 2*nkstot is greater than npk

npk is hardwired to 40000 in Modeules/parameter.f90 - if you increase 
it, it should work.

				nicola



On 14/07/2015 17:24, German Samolyuk 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 <http://ni.ph.in> > ni.ph.out
>
>
> with ni.ph.in <http://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
>
>
>
>
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-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL