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

[Juerg Hutter]

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

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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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