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

[Arnaud Travert]

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.