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

[Juerg Hutter]

Hi

your semi-core PP has 2 s, 1p and 1d channel, this is
not allowed in CPMD.

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, Arnaud Travert wrote:

>
> Hi,
>
> I had the same kind of errors with Vanderbilt PPs for alcali and alcali
> earth metals.
> It seems (at least  in "my" case) that the error occurs when I include sp
> semi-core states. For example, the following PP for Ca (for which 3s,3p are
> semi-core states) produces the same kind of errors as reported in the
> previous messages.
>
>   ============================================================
>    |  pseudopotential report: version  7.3.4 date  9- 9-2002  |
>    ------------------------------------------------------------
>    |  calcium                   ceperley-alder exchange-corr  |
>    |  z =  20.00  zv =  10.00  exfact =   0.00000             |
>    |                            etot  = -72.93096             |
>    |  index    orbital      occupation    energy              |
>    |    1        300           2.00       -3.95               |
>    |    2        310           6.00       -2.57               |
>    |    3        400           1.00       -0.67               |
>    |  keyps = 3     ifpcor = 0                                |
>    |  rinner =      1.20     for L=    1                      |
>    |  rinner =      1.20     for L=    2                      |
>    |  rinner =      1.20     for L=    3                      |
>    |  rinner =      1.20     for L=    4                      |
>    |  rinner =      1.20     for L=    5                      |
>    |    new generation scheme:                                |
>    |    nbeta =  4     kkbeta =  589     rcloc =    1.4000    |
>    |    ibeta     l     epsilon   rcut iptype                 |
>    |       1      0      -3.95   1.80      0                  |
>    |       2      0      -0.67   1.80      0                  |
>    |       3      1      -2.57   1.40      2                  |
>    |       4      2      -0.30   1.80      2                  |
>    |  npf    = 6  ptryc =  10.000                             |
>    |  lloc   =-1  eloc   =   0.000                            |
>    |  ifqopt = 2  nqf    = 6  qtryc =  10.000                 |
>    |  all electron calculation used koelling-harmon equation  |
>    |         ************logarithmic mesh************         |
>    ============================================================
>
> with the following error :
>
>
>  !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********  13  7  7
>
>  PROGRAM STOPS IN SUBROUTINE AAINIT|   [PROC=   1]
>  !!!  ERROR  !!!   AP(ILP,IL,IK) =   9.27067-1.21777   1  8  9
>
>  PROGRAM STOPS IN SUBROUTINE AAINIT|   [PROC=   0]
>  !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********  13  7  7
>
>  PROGRAM STOPS IN SUBROUTINE AAINIT|   [PROC=   2]
>  !!!  ERROR  !!!   AP(ILP,IL,IK) =   0.00000********  13  7  7
>
>  PROGRAM STOPS IN SUBROUTINE AAINIT|   [PROC=   3].
>
>
> On the other hand, the Following PP (no semi-core state) works fine (at
> least with no error !!!) :
>
>    ============================================================
>    |  pseudopotential report: version  7.3.4 date  7-30-2002  |
>    ------------------------------------------------------------
>    |  Calcium                   ceperley-alder exchange-corr  |
>    |  z =  20.00  zv =   2.00  exfact =   0.00000             |
>    |                            etot  =  -1.32226             |
>    |  index    orbital      occupation    energy              |
>    |    1        400           2.00       -0.28               |
>    |  keyps = 3     ifpcor = 0                                |
>    |  rinner =      0.60     for L=    1                      |
>    |    new generation scheme:                                |
>    |    nbeta =  1     kkbeta =  691     rcloc =    1.8000    |
>    |    ibeta     l     epsilon   rcut iptype                 |
>    |       1      0      -0.28   1.80      2                  |
>    |  npf    = 8  ptryc =  10.000                             |
>    |  lloc   =-1  eloc   =   0.000                            |
>    |  ifqopt = 2  nqf    = 8  qtryc =  10.000                 |
>    |  all electron calculation used koelling-harmon equation  |
>    |         ************logarithmic mesh************         |
>    ============================================================
>
> Hence, my question is : does CPMD handle semi-core states with Vanderbilt
> PPs ? or am I completely wrong ? (I am new in using CPMD)
>
> regards,
>
> Arnaud.
>
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