[Pw_forum] force

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Aug 9 21:51:26 CEST 2008

On Sat, 9 Aug 2008, ali jalaukhan wrote:

AJ> Dear All

dear ali,

AJ> I want to know about the suitable value for force-convergence 
AJ> threshold .Is .002 0r 0.003(Ryd/a.u) appropriate or not ?

sorry, but this question is as easy to answer as whether blue 
or green is a suitable color for a car.

as you can see from the many, many discussions in the mailing archives,
the answer always depends on the kind of accuracy you expect from
your calculation and how accurate your electron strucuture calculation
is, and many other tiny details.

if you want absolute answers, you have to change fields 
to philosophy or religious studies... 


AJ> thanks
AJ> Ali jalaukhan
AJ> karbala university,Iraq
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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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