[CPMD-list] Re: Problems with Vanderbilt PPs for Fe, Cu, Y etc
Juerg Hutter
hutter at pci.unizh.ch
Tue Sep 10 14:10:57 CEST 2002
Hi
I would suggest to use the PP generated with the new version
of the atomic code. In addition I would use the parameters
from the USPP library provided with the code. These
PP are tested and comparison to others is easier.
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 1 635 4491
Physical Chemistry Institute FAX : ++41 1 635 6838
University of Zurich E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Tue, 10 Sep 2002, Veronique Van Speybroeck wrote:
>
> Hi again,
>
> All the other USPP I use are generated with this early version, and they
> seem to work (f.e. N,O,C,..), the only problem occurs with Rh.
> Do you think it is save to user the USPP for the atoms for which it works
> or should I regenerate the PP's with the newer version.
>
> Regards
>
> veronique
>
>
> On Tue, 10 Sep 2002, Juerg Hutter wrote:
>
> > Hi
> >
> > The current version of the USPP atomic code is 7.3.4 .
> > Your PP was produced with
> > > ============================================================
> > > | pseudopotential report: version 3.0.0 date 0- 0- 0 |
> > > ------------------------------------------------------------
> >
> > I don't think this will work. The current version of CPMD
> > was only tested with USPP produced by the atomic code
> > with versions higher than 7.3.2
> >
> > Juerg
> >
> > ----------------------------------------------------------
> > Juerg Hutter Phone : ++41 1 635 4491
> > Physical Chemistry Institute FAX : ++41 1 635 6838
> > University of Zurich E-mail: hutter at pci.unizh.ch
> > Winterthurerstrasse 190
> > CH-8057 Zurich, Switzerland
> > ----------------------------------------------------------
> >
> >
> > On Tue, 10 Sep 2002, Veronique Van Speybroeck wrote:
> >
> > >
> > > Hi my pseudopotential report looks like this (there are differences)
> > >
> > > ============================================================
> > > | pseudopotential report: version 3.0.0 date 0- 0- 0 |
> > > ------------------------------------------------------------
> > > | rhodium ceperley-alder exchange-corr |
> > > | z = 45.00 zv = 17.00 exfact = 0.00000 |
> > > | etot =-221.70208 |
> > > | index orbital occupation energy |
> > > | 1 400 2.00 -5.65 |
> > > | 2 410 6.00 -3.61 |
> > > | 3 420 8.00 -0.48 |
> > > | 4 500 1.00 -0.31 |
> > > | keyps = 3 ifpcor = 0 rinner = 1.3000 |
> > > | new generation scheme: |
> > > | nbeta = 6 kkbeta = 475 rcloc = 1.9000 |
> > > | ibeta l epsilon rcut iptype |
> > > | 1 0 -5.65 2.00 * |
> > > | 2 0 -0.31 2.00 * |
> > > | 3 1 -3.61 2.00 * |
> > > | 4 1 -5.65 2.00 * |
> > > | 5 2 -0.48 2.00 * |
> > > | 6 2 -5.65 2.00 * |
> > > | lloc =-1 eloc = 0.000 |
> > > | ifqopt = 0 nqf = 3 qtryc = 10.000 |
> > > | all electron calculation used schroedinger equation |
> > > | ************logarithmic mesh************ |
> > > =====================================================
> > >
> > > regards
> > >
> > > 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
> > > -----------------------------------------------------------------------
> > >
> > > On Tue, 10 Sep 2002, Juerg Hutter wrote:
> > >
> > > > Hi
> > > >
> > > > this is the PP report printed in CPMD for an iron USPP
> > > > that works on my computer. Any noticable differences to
> > > > your USPP's?
> > > >
> > > > ------------------------------------------------------------
> > > > | iron PBE - GGA exchange-corr |
> > > > | z = 26.00 zv = 16.00 exfact = 5.00000 |
> > > > | etot =-252.61135 |
> > > > | index orbital occupation energy |
> > > > | 1 300 2.00 -7.01 |
> > > > | 2 310 6.00 -4.52 |
> > > > | 3 320 6.50 -.69 |
> > > > | 4 400 1.00 -.59 |
> > > > | 5 410 .00 -.28 |
> > > > | keyps = 3 ifpcor = 0 |
> > > > | rinner = 1.50 for L= 1 |
> > > > | rinner = 1.50 for L= 2 |
> > > > | rinner = 1.50 for L= 3 |
> > > > | rinner = 1.50 for L= 4 |
> > > > | rinner = 1.50 for L= 5 |
> > > > | new generation scheme: |
> > > > | nbeta = 6 kkbeta = 599 rcloc = 2.0000 |
> > > > | ibeta l epsilon rcut iptype |
> > > > | 1 0 -7.01 2.00 2 |
> > > > | 2 0 -.59 2.00 2 |
> > > > | 3 1 -4.52 2.00 2 |
> > > > | 4 1 -.28 2.00 2 |
> > > > | 5 2 -.69 2.00 2 |
> > > > | 6 2 .60 2.00 2 |
> > > > | npf = 8 ptryc = 10.000 |
> > > > | lloc = 3 eloc = .000 |
> > > > | ifqopt = 3 nqf = 8 qtryc = 10.000 |
> > > > | all electron calculation used koelling-harmon equation |
> > > > | ************logarithmic mesh************ |
> > > > ============================================================
> > > >
> > > > Juerg
> > > >
> > > > ----------------------------------------------------------
> > > > Juerg Hutter Phone : ++41 1 635 4491
> > > > Physical Chemistry Institute FAX : ++41 1 635 6838
> > > > University of Zurich E-mail: hutter at pci.unizh.ch
> > > > Winterthurerstrasse 190
> > > > CH-8057 Zurich, Switzerland
> > > > ----------------------------------------------------------
> > > >
> > > >
> > > >
> > > >
> > >
> > >
> >
> >
>
>
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