[CPMD-list] wannier centers (ASCII)

[Axel Kohlmeyer]

On Thu, 22 May 2008, Alessio Alexiadis wrote:

AA> Hi everybody,
AA> 
AA> Sorry if the previous post wasn't readable. I hope this is OK.

better.

AA> I'm trying to calculate the Wannier centres of a benzene molecule 
AA> (actually I'm just repeating one exercise that was proposed at the 
AA> recent Tutorial on Ab Initio MD at Lyon ).

hmmm.... this i hope this was meant to demonstrate where
wannier centers don't work so well (check out the spread!).

[...]

AA> But the Wannier centres calculated are all NaN . I remember the same 
AA> input file worked during the tutorial so I do not understand what is 
AA> going on (maybe I did a little change to the original file and I do 
AA> not remember it)

this code seems to break occasionally, particularly when 
running in parallel. you have to compare which version of
cpmd you used then and now. try running with WANNIER SERIAL.

in the current development version this should be corrected.

[...]

AA> ****************************************************************
AA> By the way, there is a second question. How can have only some Wannier function?
AA> 
AA> The keyword WANNIER WFNOUT ALL works but if I try something like
AA> 
AA> WANNIER WFNOUT LIST
AA> 
AA> 1 2 3
AA> 
AA> or WANNIER WFNOUT
AA> 
AA> 1 2 3
AA> 
AA> it doesn't work. Does anybody know the correct syntax?

yes. the syntax follows the same rules as for RHOOUT BANDS
as described in the manual, i.e. you have to first tell it
how many orbitals and _then_ the individual indices.

please let me repeat. for questions like this, and if the 
manual does not provide enough information (anybody care
to help expanding it?), you should look up the details of
a keyword in the source code. the manual lists the (few)
files that perform the parsing of the various sections.
the only really tricky one is the &ATOMS section as it
gets processed twice in two parts of the code.

cheers,
   axel.



AA> 
AA> Thanks
AA> 
AA> Alessio
AA> 
AA> 
AA> 
AA> 
AA>       
AA> _______________________________________________
AA> CPMD-list mailing list
AA> CPMD-list at cpmd.org
AA> http://cpmd.org/mailman/listinfo/cpmd-list
AA> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.