[CPMD-list] Scratch array too small in CPMD 3.7

[Juerg Hutter]

Hi Veronika

you have to add the line (at line 590)

      LRHOFIX=0

in the subroutine GIVE_SCR_UPDRHO in the file updrho.F

greetings

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 Wed, 5 Feb 2003, Veronika Brazdova wrote:

> Dear all,
>
> I ran a calculation (input file attached) which used to work fine with
> CPMD 3.5 & 3.4, but with CPMD 3.7 it crashed at this point (the platform
> was a Cray T3E):
>
>  ***    RWFOPT|   CURRENT HEAP LENGTH             3989 KWords ***
> LSCR=   178337 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   0]
> LSCR=   178479 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   8]
> LSCR=   178487 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=  10]
> LSCR=   178467 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   1]
> LSCR=   178467 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
>
>  PROGRAM STOPS IN SUBROUTINE UPDRHO| SCRATCH ARRAY TOO SMALL [PROC=   5]
> LSCR=   178491 2*NHGB+IBRESET*(2*NHGB+2*IBRES=*********
>
> (plus more lines of the same message)
>
> I found that it is the keyword 'LANCZOS DIAGONALIZATION'
> (or 'LANCZOS PARAMETERS') which causes the trouble. The problem
> has also occured with other systems when I tried to use the
> Lanczos diagonalisation.
>
> Here is the input file:
> &CPMD
>     OPTIMIZE WAVEFUNCTION
>     BIG MEMORY
>     HESSIAN UNIT
>     FREE ENERGY FUNCTIONAL
>     TEMPERATURE ELECTRON
>       300.
>     LANCZOS PARAMETERS
>       1   6   20  1.D-18
>     BROYDEN MIXING
>       0.15  200 0.01 0 8
>     CONVERGENCE
>      1.D-4 5.D-4
> &END
>
> &SYSTEM
>    SCALE
>    ANGSTROM
>    SYMMETRY
>     8
>    CELL ABSOLUTE
>     11.618000 3.586000 4.443000  0.0 0.0 0.0
>    CUTOFF
>     120.
>    TESR
>     8
>    KPOINTS MONKHORST-PACK MESH
>     1 3 3
>    POINT GROUP DELTA=3.D-5
>     AUTO
>    STATES
>     80
> &END
>
> &DFT
>    NEWCODE
>    FUNCTIONAL GGA
>    NO EXCHANGE CORRELATION TABLE
> &END
>
> &ATOMS
> *MT/O_MT_GGA_115 KLEINMAN-BYLANDER RAGGIO=1.2
>   LMAX=P
>   10
>    0.85390   -0.00000    0.46336
>    0.14610   -0.00000    0.46336
>    0.64611    0.50000    0.53664
>    0.35389    0.50000    0.53664
>    0.68173    0.00000   -0.00738
>    0.31827    0.00000   -0.00738
>    0.81827    0.50000    0.00738
>    0.18173    0.50000    0.00738
>    0.00000   -0.00000    0.00360
>    0.50000    0.50000   -0.00360
> *MT/V_MT_GGA_semi KLEINMAN-BYLANDER RAGGIO=1.2
>   LMAX=D LOC=S
>   4
>    0.85140   -0.00000    0.10664
>    0.14860   -0.00000    0.10664
>    0.64860    0.50000    0.89334
>    0.35140    0.50000    0.89334
> &END
>
> Any fixes for this problem?
>
> Thanks for help.
>
> 	Veronika Brazdova
>
> --
> _______________________________________________________________________________
>
>                              Veronika Brazdova
>                 Humboldt University, Institute of Chemistry,
>                    Brook-Taylor-Strasse 2, 12489, Berlin
>                           vb at chemie.hu-berlin.de
>                  http://atrey.karlin.mff.cuni.cz/~verunka
>                phone: +49 30 2093 7140 fax: +49 03 2093 7136
> _______________________________________________________________________________
>
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