[CPMD-list] Properties

[Juerg Hutter]

Hi

the same problem was reported by Julia Khalack on Nov 15.
http://www.cpmd.org/pipermail/cpmd-list/2002-November/000521.html
I posted a bug fix
http://www.cpmd.org/pipermail/cpmd-list/2002-November/000522.html
but there was another problem we haven't yet solved.

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, 2 Dec 2002, JOSE LUIS RICARDO-CHAVEZ wrote:

> Dear CPMD community,
>
> I an using CPMD to perform LSD calculations on bimetallic magnetic clusters
> using ultrasoft pseudopotentials. The optimization of cluster geometry works
> fine but when I try to use the computed wavefunction to obtain the Mulliken
> charges  using the default basis set it gives the following message:
>
> --------------------------------------------------------------
> PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS
> MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS
>
>
>  ****************************************************************
>  *                    PROPERTY CALCULATIONS                     *
>  ****************************************************************
>
>
>  RESTART INFORMATION READ ON FILE                       ./RESTART
>  ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS   11948 kBYTES ***
> LSCR=      100 MAX(LRNLSM1,LRNLSM2)          =    20264
>
>
>  PROGRAM STOPS IN SUBROUTINE RNLSM| SCRATCH ARRAY TOO SMALL
> FORTRAN STOP 999
> --------------------------------------------------------------
>
> Does anybody knows how to correct this error?
>
> Thanks in advance, greetings.
>
>  - José Luis
>
>
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