[CPMD-list] How to get to HOMO&LUMO information

[Ari P Seitsonen]

Dear Zhenyu,

   Your question is not quite clear; however, I presume that you want to 
plot the HOMO and LUMO, and you don't have them yet from CPMD. For this 
you have two options, but in both cases you first have to run CPMD in the 
mode "KOHN-SHAM ENERGIES" and ask for at least one unoccupied/virtual 
state (given on the next line) for the LUMO only, or integer larger than 
one if you want more states. Then you either

  1. create directly the ("Gaussian") cube files with the keyword 
"PROPERTIES" in the "&CPMD" section and in "&PROP" section you have
"CUBEFILE ORBITALS" (with possibly the keyword "HALFMESH" on the same 
line and option "CUBECENTER"; pls see the manual), the number of orbitals 
to be written out and the index (number of the state) of the HOMO and 
LUMO.

  2. use option "RHOOUT BANDS" with options given on the next lines, and 
then for the binary files written for HOMO and LUMO you run 'cpmd2cube'.

   If you describe more precisely what is your problem we might be able to 
help you further.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Sat, 12 Nov 2005, Yang Zhenyu wrote:

> Dear CPMD users:
>
>      How to get the HOMO and LUMO information from the results by cpmd2cube?
>      What I mean is how to give the options of comd2cube when write HOMO and LUMO.
>
>      Could anybody enlighten me on this?
>
>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> ¡¡Best Regards
>
> ¡¡Yang Zhenyu
>  State Key Laboratory of Nonlinear Mechanics (LNM)
>  Institute of Mechanics, Chinese Academy of Sciences
>  No.15 Beisihuanxi Road
>  Beijing 100080, P. R. China
>  FAX: 010-62579511
> ¡¡yangzy at lnm.imech.ac.cn
> ¡¡2005-11-12
>
>
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