ABINIT Discussion Forums

Dear colleagues, I have the following problem. Files _WFK and _POT contain wave functions and the potential of the crystal. I want to use for further calculations only the functions of the top of the valence band and the bottom of the conduction band and the potential of the crystal. Files _WFK and _POT obtained in PAW formalism and are written in hexadecimal numbers. In f90 files I do not yet able to find the appropriate recording format and converting data from decimal to hexadecimal.
With great respect to the developers of the program,
Steve.

section 6.7 of the abinit help file gives the fortran code of how the wfk file is written, you can use that information to extract what you want.

Dear Professor J.W. Zwanziger,
thank you very much for your advice on the further use of the data files WFK and POT. However, I work in a Windows environment and do not have the possibility of recompiled projects, as is done in UNIX or Linux.
WFK and POT files are formatted in hexadecimal representation. It's good for compact storage.
I found a src directory
subroutine wfk_open_read (Wfk, fname, formeig, accesswff, fh, comm),
which is deeply incorporated in ABINIT project.
The way out of this situation would be for me in the presence of a decimal output files WFK and POT, as is done in the case of files of type DOS, EIG and others.
Is there such a possibility at all?
With respect and gratitude, Steve.

I believe the cut3d program, which is part of the abinit release, can save its output in various formats including ascii and others. With this routine you could read and then save your DEN file or various parts of the WFK file in other formats.

Dear Professor Joseph W. Zwanziger,
as you advised, I ran the program ecut3D, which is interactive.
It managed to do very well.
With respect, and gratitude and best wishes in your very interesting research, Steve.