[CPMD-list] Problems Rh uspp potentials

[Veronique Van Speybroeck]

Hi,

a few weeks ago I experienced problems using uspp potentials of Rhodium.
These potentials were generated with the old version of the uspp program.
I now regenerated the Rh uspp with the new version, but my problems
running the CPMD code remain.  All other atoms like C,N,O run fine.
I get an output as follows :

   ============================================================
   |  pseudopotential report: version  7.3.3 date  9-20-2002  |
   ------------------------------------------------------------
   |  rhodium                   ceperley-alder exchange-corr  |
   |  z =  45.00  zv =  17.00  exfact =   0.00000             |
   |                            etot  =-221.70348             |
   |  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 =      1.30     for L=    1                      |
   |  rinner =      1.30     for L=    2                      |
   |  rinner =      1.30     for L=    3                      |
   |  rinner =      1.30     for L=    4                      |
   |  rinner =      1.30     for L=    5                      |
   |    new generation scheme:                                |
   |    nbeta =  6     kkbeta =  475     rcloc =    1.9000    |
   |    ibeta     l     epsilon   rcut iptype                 |
   |       1      0      -5.65   2.00      0                  |
   |       2      0      -0.31   2.00      0                  |
   |       3      1      -3.61   2.00      0                  |
   |       4      1      -5.65   2.00      0                  |
   |       5      2      -0.48   2.00      0                  |
   |       6      2      -5.65   2.00      0                  |
   |  lloc   =-1  eloc   =   0.000                            |
   |  ifqopt = 0  nqf    = 8  qtryc =  10.000                 |
   |  all electron calculation used schroedinger equation     |
   |         ************logarithmic mesh************         |
   ============================================================

 ****************************************************************
 *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
 *    Rh    102.9050   1.2000   NO              VANDERBILT      *
 ****************************************************************
 ***     RGGEN| THE NEW SIZE OF THE PROGRAM IS  122486 kBYTES ***

 ************************** SUPERCELL ***************************
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 66.14041
 CELL DIMENSION:  66.1404  1.0000  1.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                            289334.77897
 LATTICE VECTOR A1(BOHR):           66.1404     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000    66.1404     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000    66.1404
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0151     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0151     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0151
 REAL SPACE MESH:                   192          192          192
 WAVEFUNCTION CUTOFF(RYDBERG):                           20.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)          80.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:            218524
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                1747687
 ****************************************************************

 !!!  ERROR  !!!   AP(ILP,IL,IK) =  -6.27356 7.03722   1  4  9


 PROGRAM STOPS IN SUBROUTINE AAINIT|


Can anybody help me with this problem?
Thanks to everybode for the help with previous problems

Veronique

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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
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