----- Forwarded Message -----
From: Mehrzad Sasanpoor <[email protected]>
To: Alexandra Carvalho <[email protected]>
Sent: Saturday, September 15, 2012 1:09 AM
Subject: Re: [SIESTA-L] HS file
dear Alexandra thanks a lot for your reply, but i don't know how to compile the
routine iohs.f to read the data of .hs matrix
on the other hand i did'nt find anything about WFXS file
i get really thankful to help me
________________________________
From: Alexandra Carvalho <[email protected]>
To: Mehrzad Sasanpoor <[email protected]>
Cc: siesta-l <[email protected]>
Sent: Thursday, September 13, 2012 2:40 PM
Subject: Re: [SIESTA-L] HS file
Dear Mehrzad,
Check the HSX reading utilities in Util/HSX/
But perhaps what you want is the output of the WFXS file instead?
Hope it helps
Alexandra Carvalho
University of Aveiro
Aveiro
Portugal
Mehrzad Sasanpoor wrote:
> hi
>
> I am siesta user and I want to read the data from hs file for benzene moleule
> which is functionalized with methyl group, for example, in fact I used siesta
> to find site energy and hopping energy of atomic orbitals of molecule,
> but I can't read data of its hs file which has these values
> can anybody help me?
> I really need these information soon.
>
> thanks a lot for your attention
