Pseudo potential regex example

[Geoffrey Wood]

Hello ---

I was running the Pseudo potential input file in the regex examples (O-PBE0-q6.inp) 
it runs fine except the final pseudo potential file doesn't seem to have 
enough parameters in it (i..e it is missing the last projector).   The file 
should look something like this:

    2    4

     0.24455430    2   -16.66721480     2.48731132

    2

     0.22095592    1    18.33745811

     0.21133247    0


but I only get:

 

    2    4    0    0

    0.244554300000       2  -16.667214800000    2.487311320000

       1

    0.220955920000       1   18.337458110000



I ran a number of other atoms (H,C,Cl,Br) and the same thing occurs for 
carbon i.e. it is missing the last projector function,  for the other atoms 
(H,Cl,Br) the files havethe correct numbers in them.  I thought that it may 
have something to do with multiplicity but if I explicitly set this, say 
for carbon:

ELECTRON_CONFIGURATION  (3) [He] 2s2 2p2 

I'm still missing the last line.  

This is the input for C that I used:

&GLOBAL

  PROGRAM_NAME ATOM

  PRINT_LEVEL DEBUG

&END GLOBAL


&ATOM

  ATOMIC_NUMBER 6

  ELEMENT C

  RUN_TYPE PSEUDOPOTENTIAL_OPTIMIZATION

  CORE [He]

  ELECTRON_CONFIGURATION (3) [He] 2s2 2p2

  MAX_ANGULAR_MOMENTUM 3

  COULOMB_INTEGRALS ANALYTIC

  EXCHANGE_INTEGRALS ANALYTIC

  &METHOD

     METHOD_TYPE  KOHN-SHAM

     RELATIVISTIC DKH(2)

     &XC

       &XC_FUNCTIONAL BLYP

       &END XC_FUNCTIONAL

     &END XC

  &END METHOD

  &OPTIMIZATION

    EPS_SCF 1.e-10

  &END


  &AE_BASIS

     BASIS_TYPE GEOMETRICAL_GTO

  &END AE_BASIS

  &PP_BASIS

     BASIS_TYPE GEOMETRICAL_GTO

  &END PP_BASIS

  &POTENTIAL

    POTENTIAL_FILE_NAME C_blyp_gth_q1

    POTENTIAL_NAME C

    PSEUDO_TYPE GTH

    CONFINEMENT 0.0 4.0 2.0

    &GTH_POTENTIAL

    2    2

     0.33806609    2    -9.13626871     1.42925956

    2

     0.30232223    1     9.66551228

     0.28637912    0

    &END

  &END POTENTIAL


  &POWELL

     ACCURACY   1.e-6

     STEP_SIZE  0.005

     MAX_FUN 100

  &END

&END ATOM




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141121/0d0c0be2/attachment.htm>