The ABINIT Users Mailing List ( CLOSED )

["Joydeep Bhattacharjee" <joydeep@jncasr.ac.in>]

Thanks Erik and Xavier, I should be able to fix it now.
Wishing all abinitians a very happy new year.
Joydeep

> I think this may have to do with the istwfk variable.  Abinit will take into
> account time-reversal symmetry for points like (1/2 0 0) to cut the number
> of planewave coefficients in half and use real to complex FFTs.
>
> You can turn off doing this by figuring out how many k-points you have (ie,
> give a quick short run with nstep=1 or something) and then adding
> istwfk = nkpt*1
> where nkpt has to be the number of kpoints in the calculation.
>
> ----- Original Message -----
> From: <joydeep@jncasr.ac.in>
> To: <forum@abinit.org>
> Sent: Friday, December 30, 2005 12:00 AM
> Subject: [abinit-forum] reverse FFT by fourwf.F90
>
>
>> Dear Abinitians,
>>
>> I am trying to use the fourwf.F90 subroutine
>> to do an reverse FFT using option 3. I am having
>> problem at the (0.0,0.0,0.0) and BZ edge
>> points ,ie, (0.5,*,*) type points in the k-mesh.
>> It seems to be doing fine at other k-points in the BZ.
>> May be these k-points need some extra packing of the
>> real space wave function which I am missing out.
>> I see that that normalization of wave function within
>> the G sphere st these k-points is 0.5 instead of 1.0.
>>
>> Thanks in advance for comments or pointing to relevant
>> documentation which may already exist in the distribution.
>>
>> Joydeep
>>
>
>


==================================================
  JOYDEEP BHATTACHARJEE
  Research fellow
  Theoretical Sciences Unit.
  Jawaharlal Nehru Centre for
  Advanced Scientific Research.
  Jakkur, Bangalore -560064, India
  Ph :+91-80-22082834-35 (2 lines)
  Fax:+91-80-22082766
  Cel:+91-9341312074
==================================================