[CPMD-list] Use of KOHN-SHAM energies

[Axel Kohlmeyer]

On Tue, 25 May 2004, Ari P Seitsonen wrote:

APS> 
APS> Dear John,
APS> 
APS>   Please provide the number of empty ("virtual") states on the subsequent
APS> line, e.g.
APS> 
APS> # &CPMD
APS> #   KOHN-SHAM ENERGIES
APS> #      5

and don't forget that you need run a wavefunction optimization first
and load the converged wavefuntion with, e.g.
 
     RESTART WAVEFUNCTION COORDINATES LATEST


axel.

APS> #   RHOOUT
APS> #   ...
APS> # &END
APS> 
APS> You can also set it to zero if you only want to study the occupied
APS> ("valence") orbitals).
APS> 
APS>     Greetings,
APS> 
APS>        apsi
APS> 
APS> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
APS>  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
APS>  Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
APS>  Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
APS>  Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
APS>  Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland
APS> 
APS> On Tue, 25 May 2004, John Kofi Dogbe wrote:
APS> 
APS> > Dear CPMD users,
APS> > 
APS> > I have been trying to use the KOHN-SHAM keyword without success. CPMD
APS> > terminates with an error that it has a problem reading the input file. I
APS> > then tried it on the water molecule tutorial with the same error.
APS> > Here's the first few lines of the input file:
APS> > 
APS> > &CPMD
APS> >   KOHN-SHAM ENERGIES
APS> >   RHOOUT
APS> >   ...
APS> > &END
APS> > 
APS> > The program only reads the first two lines and dies! Passing options to
APS> > the keyword doesn't help either.
APS> > 
APS> > Is there anything more to how to specify this keyword than what the manual
APS> > says? By the way, when I use OPTIMIZE WAVEFUNCTION in place of KOHN-SHAM,
APS> > the program runs without any problem!
APS> > 
APS> > Any suggestions will be appreciated.
APS> > Thank you.
APS> > John
APS> > --
APS> > **The first is not necessarily the Leader**
APS> > 
APS> > 	"If I have spoken evil, bear witness of the evil:
APS> > 		but if well, why smitest thou me?"
APS> > 				-- Jesus Christ (John, 18:23)
APS> > _______________________________________________
APS> > CPMD-list mailing list
APS> > CPMD-list at cpmd.org
APS> > http://www.cpmd.org/mailman/listinfo/cpmd-list
APS> > 
APS> _______________________________________________
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APS> CPMD-list at cpmd.org
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APS> 
APS> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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