[Pw_forum] Another SCF convergence problem

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Wed Oct 3 20:07:17 CEST 2007

On Wed, 3 Oct 2007, Vidur Parkash wrote:

dear vidur,

VP> Sorry bout that....yes I meant K_POINTS, is there any thumb rule for
VP> deciding how many K-points are good for convergence. Is it dependent
VP> on the nature of the system, or on the number of atoms or something
VP> else

how about picking up a text book about condensed matter electron
structure calculations and answering that question yourself?
look for BZ-sampling...

you might find the answers to some other (future) problems, too. :)

VP> Pardon me for my newbie like questions...

nothing bad about that in general, but if you use a computational
tool, it is usually helpful to know - at least to some degree - 
what you are doing. this way you can mostly avoid asking newbie
like questions altogether. we all understand that when starting
fresh with a new software, it takes a while to get used to the
technical problems of running the software and figuring out all
the little technical details. the whole process is much less 
painful, if you have some pre-existing knowledge about the 
underlying theoretical framework.

best regards,

VP> Vidur
VP> Vidur Parkash
VP> Michigan Technological University
VP> 716 EERC, 1400 Townsend Drive
VP> Houghton, MI-49931, USA
VP> Tel: 1-906-487-0023

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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