[CPMD-list] Properties

[JOSE LUIS RICARDO-CHAVEZ]

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