[CPMD-list] help

[Juerg Hutter]

Hi

This should fix the problem: in file "store.inc"
at line 132 change the parameter MROUT to

      PARAMETER    (MROUT=7)

regards

Juerg


----------------------------------------------------------
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
----------------------------------------------------------


On Mon, 20 Jan 2003, Rongjian Sa wrote:

> Dear CPMD developers:
>
> I have found CPMD3.7 can not work well when I try to calculate ELF properties combined with GEOMETRY optimization. The program can not finish normally. It has waited at the last step. But the early CPMD edition can solve this problem. Also I have get the error message when I use CPMD3.7 calculate the orbital information. The input and output files are listed as bottom.  However, CPMD3.5 has no such a problem. So I wander if who can tell me how to solve it?
>
> Thank you and with best wishes!
>
> Sincerely yours,
> Rongjian
>
> &CPMD
> RESTART WAVEFUNCTION COORDINATES CELL LATEST
> KOHN-SHAM ENERGIES
> 3
> RHOOUT BANDS
> 3
> 17
> 18
> 19
>
> STRUCTURE BONDS ANGLES
> MAXSTEP
> 2500
> ELF
> &END
> ************
>
>  ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS 2410872 kBYTES ***
> LSCR=  1273641 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668
> LSCR=  1273629 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   1]
> LSCR=  1273547 NSTATE+IMAGP*NAX+MAX(2*NGWK,LR=273044668
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   2]
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   3]
>  EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
>
> *****************