[CPMD-list] Use of KOHN-SHAM energies

[John Kofi Dogbe]

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)
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> >
>

--
**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)