Dear Neelesh,
Adding to the answer of Jagdish, there is a fixed dimension:
qe-6.2/Modules/parameters.f90: npk = 40000, &! max number of k-points
(This in version 6.2)
As pointed our in the previous answer, the number of actual k points will
be reduced significantly if you do not apply k point beyond one value in
the direction without periodicity (assuming that you have indeed a
single, isolated layer in question).
Greetings,
apsi
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Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 11 Jan 2018, Jagdish verma wrote:
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 <rse2017...@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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