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

[Veronique Van Speybroeck]

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
> > > ----------------------------------------------------------
> > >
> > >
> > >
> > >
> >
> >
>
>