Reading WFK with external program (fold2Bloch)  [SOLVED]

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

Moderator: rangel

Post Reply
abokhanc
Posts: 24
Joined: Tue Jul 29, 2014 4:28 pm

Reading WFK with external program (fold2Bloch)

Post by abokhanc » Tue Jul 29, 2014 4:37 pm

Hi all,

I work for Thunder Bay Regional Research Institute in Thunder Bay, Ontario, Canada. I'm working on development of a program called "fold2Bloch" which can be found at https://github.com/rubel75/fold2Bloch. fold2Bloch performs unfolding of the wave-spectrum function developed by WIEN2K. It does so by reading the .vector (unformatted file). I'm trying to make fold2Bloch to be also Abinit compatible, since we find that Abinit works much faster than WIEN2K because of the different approximation used. I've spent a month going through the abinit code and i've confused myself even more. I'm looking for the format of the WFK file so i can read the kpoints, eigenvalues, and corresponding vectors and coefficients. Can anyone please help?

Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: Reading WFK with external program (fold2Bloch)  [SOLVED]

Post by Jordan » Wed Jul 30, 2014 4:02 pm

Hi,

I'm not an expert on the WFK format but you should find what you are looking for in the file 67_common/outwf.F90
and the children routines.

If the routine is too complicated for you, I recommand to use a debuger with few kpts and band on 1 cpus without MPI or MPI_IO or ETSF_IO and follow the lines in that file....

Hope that helps.

Jordan

delaveau
Posts: 17
Joined: Tue May 10, 2011 3:27 pm

Re: Reading WFK with external program (fold2Bloch)

Post by delaveau » Thu Jul 31, 2014 10:34 am

see also
Home → Documentation → Help files → for v7.8 → users → Abinit help for version 7.8

delaveau
Posts: 17
Joined: Tue May 10, 2011 3:27 pm

Re: Reading WFK with external program (fold2Bloch)

Post by delaveau » Thu Jul 31, 2014 1:02 pm

You can see also the web site
Home->Documentation->Help files->abinit help for the description of the output files
and also the implementation

Post Reply