[Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter pseudopotential

[Axel Kohlmeyer]

On Thu, 2 Oct 2008, willy kohn wrote:

WK> Hi, Axel:
WK> 
WK> Thanks a lot for your quick answer. I need to do some calculations on some
WK> compound semiconductors of Ge. But the PP (Ge.pz-bhs.UPF) provided in the
WK> PWSCF website yeided some results that I don't understand. So I would like

perhaps it would be useful to explain in more detail what 
is confusing you and what calculation you did with what input.
perhaps some people here can comment on it. it is always easy
to blame the pseudopotential (sometimes rightfully so), but 
more often than not, the real cause is in not doing a calculation
correctly, or not using a pseudopotential correct.

WK> to use some other PP's to check if I did the calculation correctly. Any
WK> suggestions?

i have a set of Ge pseudopotentials generated from parameters 
for a norm-conserving troullier-martins potential that is in
the extended CPMD psp library. they have seen only very minimal 
transferability testing (using an atomic code in bessel basis),
but so far seem to be ok, except for the OLYP one which has a 
ghost in the s-channel.

i can send them to you in a private mail, if you are interested.
no guarantees etc...

cheers,
   axel.

WK> 
WK> Best,
WK> 
WK> Wei
WK> 
WK> On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu
WK> > wrote:
WK> 
WK> > On Thu, 2 Oct 2008, willy kohn wrote:
WK> >
WK> > WK> Dear PWSCF users:
WK> > WK>
WK> > WK> I have a quick question about using
WK> > WK> Hartwigsen-Goedeker-Hutter<
WK> > http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade
WK> > >pseudopotential
WK> > WK> with PWSCF. Is there any converter to transfer the HGH pp
WK> > WK> format to UPF used in PWSCF?
WK> >
WK> > none that i am aware of.
WK> >
WK> > the GTH pseudopotentials are analytical in real and reciprocal
WK> > space and to incorporate them properly, one would have to do a
WK> > lot of programming. in the CPMD code (from http://www.cpmd.org)
WK> > they are treated as a special case, similar to ultra-soft psps.
WK> >
WK> > is there any particularly reason you'd need any of those?
WK> >
WK> > cheers,
WK> >   axel.
WK> >
WK> >
WK> > WK>
WK> > WK> Best,
WK> > WK>
WK> > WK> Wei
WK> > WK>
WK> > WK> Georgia Tech
WK> > WK>
WK> >
WK> > --
WK> > =======================================================================
WK> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
WK> >   Center for Molecular Modeling   --   University of Pennsylvania
WK> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
WK> > tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
WK> > =======================================================================
WK> > If you make something idiot-proof, the universe creates a better idiot.
WK> >
WK> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.