[Pw_forum] Phonon calculation of Silicene: ph.x

[Saif Ullah]

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" <rse2017003 at iiita.ac.in> 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 <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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>
>
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