[CPMD-list] Re: k-points & SIGSEGV

[Veronika Brazdova]

Hi Martijn,

You need to specify the k-point mesh in this way:
   KPOINTS MONKHORST-PACK
   8 8 8
so that CPMD recognizes the keyword. Otherwise it will 
just use the Gamma point - and it will not issue any 
warning.

I don't know if this is the reason for the crash, since
I was not able to reproduce it (CPMD 3.5.2 on SUSE linux,
PC cluster, Intel compiler).

	Cheers

		Veronika

> perfectly. However, when we include k-points by means of adding 
> the following lines:
> 	POINT GROUP 
> 	AUTO
> 	K-POINTS MONKHORST PACK
> 	8 8 8
> The calculation crashes with a SIGSEGV error when it does the 
> ewald sumation in real space. The last line printed in the output is 
> "EWALD SUMATION IN REAL SPACE OVER 1* 1* 1 CELLS". No 
> other error messages apear in the output and lowering the amount 
> of k-points to 1 1 1 doesn't change what happens.
> Anybody any clue what might be the problem?? CPMD runs on a 
> linux beowulf (both tested on multiple (MPI/mpich) and single 
> processor).
> 
> cheers,
> 
> Martijn
> -------------------------------------------------------------------------
> Martijn Zwijnenburg
> Lab. of Applied Organic Chemistry and Catalysis
> Delft University of Technology
> Julianalaan 136
> 2628 BL Delft
> The Netherlands
> Tel: 0031-(0)152782691
> Fax: 0031-(0)152784700
> e-mail: M.A.Zwijnenburg at tnw.tudelft.nl
> web page: http://come.to/tock
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-- 
_______________________________________________________________________________

                             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
_______________________________________________________________________________