[CP2K:5886] Pseudo potential regex example

[hut... at chem.uzh.ch]

Hi

this is a left over from the very old optimization program.
The last projector " 0.21133247    0 " is a dummy projector
with 0 coefficient.
Your output is absolutely equivalent.

regards

Juerg


--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Geoffrey Wood 
Sent by: cp... at googlegroups.com
Date: 11/21/2014 08:18PM
Subject: [CP2K:5886] Pseudo potential regex example

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
 




  
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