[CPMD-list] Use of KOHN-SHAM energies

[Ari P Seitsonen]

Dear John,

  Please provide the number of empty ("virtual") states on the subsequent
line, e.g.

# &CPMD
#   KOHN-SHAM ENERGIES
#      5
#   RHOOUT
#   ...
# &END

You can also set it to zero if you only want to study the occupied
("valence") orbitals).

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
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 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Tue, 25 May 2004, John Kofi Dogbe wrote:

> Dear CPMD users,
> 
> I have been trying to use the KOHN-SHAM keyword without success. CPMD
> terminates with an error that it has a problem reading the input file. I
> then tried it on the water molecule tutorial with the same error.
> Here's the first few lines of the input file:
> 
> &CPMD
>   KOHN-SHAM ENERGIES
>   RHOOUT
>   ...
> &END
> 
> The program only reads the first two lines and dies! Passing options to
> the keyword doesn't help either.
> 
> Is there anything more to how to specify this keyword than what the manual
> says? By the way, when I use OPTIMIZE WAVEFUNCTION in place of KOHN-SHAM,
> the program runs without any problem!
> 
> Any suggestions will be appreciated.
> Thank you.
> John
> --
> **The first is not necessarily the Leader**
> 
> 	"If I have spoken evil, bear witness of the evil:
> 		but if well, why smitest thou me?"
> 				-- Jesus Christ (John, 18:23)
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