[Pw_forum] Phonon calculation of Silicene: ph.x

[NEELESH GUPTA]

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 <jagdishv.pu at gmail.com>
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 <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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