[CPMD-list] Use of KOHN-SHAM energies

[John Kofi Dogbe]

Thank you. I'm running my job right now and seemed to be working (at
least, it hasn't died yet).

John
On Tue, 25 May 2004, Axel Kohlmeyer wrote:

> 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> > _______________________________________________
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> APS> > CPMD-list at cpmd.org
> APS> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> APS> >
> APS> _______________________________________________
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> APS>
> APS>
>
> --
>
>
> =======================================================================
> 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/
> =======================================================================
>
>
>

--
**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)