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

[German Samolyuk]

Dear Paolo, Andrea, Nicola,

Thank you.
 It solved the problem.


German

On Tue, Jul 14, 2015 at 11:39 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>>
>>
>>
>> _______________________________________________
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>> 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
>
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>
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