[Pw_forum] Phonon calculation of Silicene: ph.x

[Jagdish verma]

Dear Neelesh,

I don't know about the error. But in scf input , I think you should have 36
36 1 0 0 0 k grid because silicene  has 2D structure. It will decrease k
points in scf.out. Please correct me if I said anything wrong.

On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA <rse2017003 at iiita.ac.in>
wrote:

> Dear All ,
>
> I'm trying to perform a phonon calculation of silicne using using ph.x on
> QE v 6.0.
>
> I running this simulation using parallelzation
> mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2 <ph.in> ph.out
>
>
>
> Error generated...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine set_kplusq (23976):
>      too many k points
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
>
> ##I have done the scf calculation is done with k-points
>   36  36  36  0 0 0
>
> ##  Detailed paramters
>   ibrav=4,
>   celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
>   nat=2,
>   ntyp=1,
>
>
> ## the ph code is....
> Ph
>  &inputph
>     prefix='calc'
>     outdir='Xe',
>     fildyn='calc.dyn',
>     tr2_ph=1.0d-16,
>     alpha_mix=0.7,
>     verbosity='high',
>     ldisp=.true.,
>     epsil= .false.
>     trans=.true,
>     nq1=4,nq2=4,nq3=1,
>
>
>
> I have tried with -nimage in mpi run  but it stops and in crash files it shows error of too many k-points.
>
>
> *Thanks in advance!*
>
>
>
>
> Warm regards
> Neelesh Gupta
> Research Scholar,ECE
>
>
>
>
>
>
>
>
>
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-- 
With best regards,
Jagdish Verma,
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