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
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> Ali jalaukhan
AJ> karbala university,Iraq
AJ> Pw_forum mailing list
AJ> Pw_forum at pwscf.org
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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