[CPMD-list] help

[Rongjian Sa]

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

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