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

[Juerg Hutter]

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