[CPMD-list] Use of KOHN-SHAM energies

[Ari P Seitsonen]

Dear John,

  Please see page 74 in the manual:

"Kohn-Sham energies   The calculation of canonical Kohn-Sham orbitals
requires a restart. ..."

  Thus you do have to restart from a previous run.

    Greetings from the Sunny Zurich,

       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      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

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

> Hi,
> 
> I did set it to zero and the error was that it requires a restart file.
> I could reproduce that error with h2o tutorial and send it to you if you
> want ...
> 
> Thank you.
> John
> On Tue, 25 May 2004, Ari P Seitsonen wrote:
> 
> >
> > 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
> >  Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
> >  Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
> >  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)
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://www.cpmd.org/mailman/listinfo/cpmd-list
> > >
> >
> 
> --
> **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)
> 
>