In addition, looking to the celldm, don't you think that a 15x10x1 mesh or so can be a reasonable choice?
On 12 Jan 2018 4:51 am, "NEELESH GUPTA" <[email protected]> wrote: > Dear Jagdish, > Yes sir you are right. Please consider it as a typo > error. > > On Thu, Jan 11, 2018 at 10:08 PM, Jagdish verma <[email protected]> > 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 <[email protected]> >> 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 >>> >>> >>> >>> >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> With best regards, >> Jagdish Verma, >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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