The ABINIT Users Mailing List ( CLOSED )

[jiangx3@rpi.edu]

Dear Professor Zwanziger,

I am trying to use cut3d but it can not work. I input "cut3d" and I was
told "command is not found".  Then I go to the main directory of the
abinit and I input "make cut3d", then it showed that "make: *** No rule
to make target `cut3d'.  Stop."  I am wondering why it is that.

Thanks and Best regards,
Xueping Jiang



==============Original message text===============
On Thu, 11 Feb 2010 20:06:39 EST Josef Zwanziger wrote:

Well, the cut3d utility supplied with abinit will read WFK files and
output them in various useful ways. If you really want each Fourier
coefficient, you can read in the file using the reverse of the Fortran
code used to write the files, look at
http://www.abinit.org/documentation/helpfiles/for-v5.8/users/abinis_help.html#wavefctfile.
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.cajzwanzig@gmail.com, jzwanzig@dal.ca



On Thu, Feb 11, 2010 at 4:43 PM,  <jiangx3@rpi.edu> wrote:
> Dear All,
>
>
> Â Is any way to get the wavefunctions from the output files? I can see
> "gwo_DS2_WFK" is for the wavefuntions, but it is a formatted one which I
> can not read. Â So how can I get the unformatted one.
>
> Also, I want to get the fourier components of all the wave functions and
> what kind of files should I look into? If anyone has some suggestion,
> would you please tell me? Thank you for your suggestion.
>
> Best regards,
> Xueping Jiang
>
>
>

===========End of original message text===========