[CPMD-list] V3.11.1 gives SCRATCH ARRAY TOO SMALL in geometry optimization

[Axel Kohlmeyer]

On Tue, 5 Feb 2008, Dave Sherman wrote:

dave,


DS> During my geometry optimization, I got
DS> 
DS> PROGRAM STOPS IN SUBROUTINE RGDIIS| SCRATCH ARRAY TOO SMALL [PROC=   0]
DS> 
DS> even though I'm using version 3.11.1.  I checked the rgdiis.f file and it

please provide an input, so we can check it.

DS> has the bug fixes described by Juerg Hutter in
DS> his 11 Nov. 2004 e-mail about this.

there are many reasons for this kind of message
to show up. it needs to be checked on a case-by-case
basis.

cheer,
   axel.




DS> Any suggestions?
DS> 
DS> Dave Sherman
DS> ______________
DS> David M. Sherman
DS> Professor of Geochemistry
DS> Department of Earth Sciences
DS> University of Bristol
DS> Bristol BS8 1RJ UNITED KINGDOM
DS> Phone: 44-(0)117-954-5446
DS> http://mineral.gly.bris.ac.uk
DS> 
DS> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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