[Pw_forum] Problem with high accuracy and parallel ph.x

[Andrea Dal Corso]

Please note that the maximum number of k points is still a parameter in
QE (presently set to 40000), so to make phonon calculations with a very
large mesh of k points you have to increase the value of npk in
Modules/parameters.f90. 


HTH,

Andrea


On Thu, 2011-06-30 at 11:58 +0330, Mohammad Saghayezhian wrote:
> Dear All,
> 
> When I perform the scf calculation with high kp (45 45 45) and cut-off
> (42 Ry), the parallel execution ph.x fails and stops (q-points in
> ph.in: 4 4 3). but lowering the kp (15 15 15) and cut-off (22 Ry)
> solves the problem and the parallel ph.x goes on without any problem.
> Does this mean that I can not calculate phonon spectra with this
> accuracy?
> Also, the calculations are for metals.
> 
> 
> > Dear PWscf users,
> >
> > I have encountered a problem during parallel execution of ph,x
> >
> > Actually the parallel pw,x performs good and without any error, but
> ph.x does not work,
> > I lowered the kpoints and kinetic-energy cut-off and the problem
> solved and ph.x works properly.
> > I need high accuracy in my calculation, so I cannot lower the
> kpoints and cut-off.
> > How can I perform parallel ph.x without lowering the computational
> parameters?
> >
> > Any help would be appreciated.
> > Thanks.
> >
> > ------------------------------
> -------------------------------------
> > Mohammad Saghayezhian
> >
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> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
> 
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> Mohammad Saghayezhian
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