[CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc

[Veronique Van Speybroeck]

On Tue, 10 Sep 2002, Juerg Hutter wrote:

>
> On Mon, 9 Sep 2002, Fernando Alvarez Ramirez wrote:
>
> >
> > Hi Juerg
> >
> > I am trying to run the CPMD code using Vanderbilt pseudopotentials for Cu.
> > I have down loaded the home page Vanderbilt pseudopotential generator
> > uspp-734-2.tgz from his webpage
> >
> > http://www.physics.rutgers.edu/~dhv/uspp/
> >
> > Some pseudopotentials work without problems like Si, C, O, etc, but I
> > have problems when I use other pseudopotential like Fe, Cu etc.
> >
> > I have put the typical input line
> >
> > *fe_ps.uspp NEWF BINARY TPSEU
> > LMAX=D
> >
> > but the program gives me the next outlines
> >
> > !!!  ERROR  !!!   AP(ILP,IL,IK) = 28.03090*******  1  6  9
> >
> > PROGRAM STOPS IN SUBROUTINE AAINIT|  [PROC= 0]
> >
> > Do you know how to solve this problem?
> >
> >
> > thaks in advance
> >
> >
> > Fernando Alvarez Ramirez
> >
> Hi
>
> This most likely related to one of the restrictions of the
> implementation of USPP's in CPMD.
>
> 1) maximum L is d, no f functions possible
> 2) all L channels need the same number of projectors
> 3) the channels are given by the PP program, they can not
>    be changed in the CPMD input, i.e. LMAX=D doesn't have
>    any effect.
>
> Last possibility: your USPP has only s,p,d channels and 2 channels
> each, then this might be a new bug in CPMD.
>
> Please reply to the mailing list
>
> thank you
>
> Juerg
Hi,

I experience a similar problem with a Rh pseudopotential.  I have a
typical input line of the form :
&ATOMS
*../../Rh_VDB_U BINARY NEWF
 LMAX=D
 1
   2.32027  -0.02273   0.00629
&END
as the output I get :
 !!!  ERROR  !!!   AP(ILP,IL,IK) =   6.27358-7.03724   1  4  9


 PROGRAM STOPS IN SUBROUTINE AAINIT|

The Rh pseudopotential was generated with LMAX=D.  Can I solve this
problem, or is it not possible to treat atoms with D functions in the
current version of the CPMD code?

Thanks in advance

Veronique

-----------------------------------------------------------------------
Dr. ir. Van Speybroeck Veronique
Laboratorium voor Theoretische Fysica
Universiteit Gent
Proeftuinstraat 86
9000 Gent
Tel +32-9-264.65.58  GSM : +32/474/259767
Fax +32-9-264.65.60
email : veronique.vanspeybroeck at rug.ac.be
http://inwfaxp2.rug.ac.be/~web/onderzoek/proj_3.html
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