[CPMD-list] [Fwd: Charge calculation]

[Julia Khalack]

Dear Juerg,

Thank you very mauch fo your help.
I  have tried the suggested bug fix.
Now cpmd.x runs without any error messages
while calculating atomic charges.

But the result it gives at the output
is slightly embarrassing:
The sum of the charges computed according
to the method of Hirshfeld is -29.014
for my neutral system of 31 H2O  + 1 OH.

Does it have anything to do with
the calculation method as applied to
Vanderbilt PP?

Another problem I still have is an error message
while trying a PROJECT WAVEFUNCTION option.
The last part of cpmd.x output is given below:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS


 ****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************

 RV30! NUMBER OF ACCUMULATOR ENTRIES HAS CHANGED          20   50

 RESTART INFORMATION READ ON FILE                     ./RESTART.1
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS   46724 kBYTES ***
LSCR=      100 MAX(LRNLSM1,LRNLSM2)          =   857682


 PROGRAM STOPS IN SUBROUTINE RNLSM| SCRATCH ARRAY TOO SMALL

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Could you advise my anything?

Yours sincerely,
Julia



Juerg Hutter wrote:

>Hi
>
>please try the following bug fix:
>
>Replace the last subroutine in proppt.F by the following
>code:
>
>C     ==================================================================
>      SUBROUTINE GIVE_SCR_ESPC(LESPC,TAG)
>C     ==--------------------------------------------------------------==
>      IMPLICIT NONE
>      INCLUDE 'system.h'        !NHG
>      INCLUDE 'elct.inc'        !N
>      INCLUDE 'pslo.inc'        !TIVAN
>C     Arguments
>      INTEGER   LESPC
>      CHARACTER TAG*30
>C     Variables
>      INTEGER   IL_QPHI, LRNLSM
>C     ==--------------------------------------------------------------==
>      CALL GIVE_QPHI(IL_QPHI)
>      IF(TIVAN) THEN
>         CALL GIVE_SCR_RNLSM(LRNLSM,TAG,N,.FALSE.)
>      ELSE
>         LRNLSM=0
>      ENDIF
>      LESPC=MAX(2*NHG+IL_QPHI,LRNLSM)
>      TAG='2*NHG+IL_QPHI'
>C     ==--------------------------------------------------------------==
>      RETURN
>      END
>C     ==================================================================
>
>
>
>
>----------------------------------------------------------
>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
>----------------------------------------------------------
>
>
>
>>
>
>