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

[Veronique Van Speybroeck]

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