[xcrysden] Fermi Surface construction

Eyvaz Isaev xcrysden@democritos.it
Thu, 18 Aug 2005 10:57:34 -0700 (PDT)


--0-639496521-1124387854=:73436
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit
Content-Id: 
Content-Disposition: inline

Dear PWSCF and XCrySDen users,

Finally, I submit a script and auxialiary files to
plot the Fermi Surface. I tested it on a single CPU PC
with Intel Fortran 8.1, and on a parallel IBM/SP
computer.

You have to copy bands_FS.f and kvecs_FS.f files into
./pwtools directory. Makefile in /pwtools should be
replaced by the Makefile provided. You can compile
additional files typing "make tools" in your Espresso
source directory (or go to /pwtools and just type
"make").

Then copy Fermi_Surface.sh into your working directory
and  edit it according to your purpose.

I would like also ask Paolo to submit it into
/examples  
directory in order to be included to Espresso
distribution. I can do it for myself but I have no
account for CVS. 

Hopefully I will be able to integrate a script for
bands structure calculations, soon. 

Bests,
Eyvaz.
 


		
____________________________________________________
Start your day with Yahoo! - make it your home page 
http://www.yahoo.com/r/hs 
 
--0-639496521-1124387854=:73436
Content-Type: application/x-gzip; name="FS_final.tar.gz"
Content-Transfer-Encoding: base64
Content-Description: 3503087434-FS_final.tar.gz
Content-Disposition: attachment; filename="FS_final.tar.gz"
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--0-639496521-1124387854=:73436--