[Pw_forum] how to consider the "dt" flag during vc-relax calculations

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Oct 22 17:23:54 CEST 2007

On Mon, 22 Oct 2007, Chaohao Hu wrote:

CHH> I am very sorry for sending this mail again. But I am still 
CHH> awaiting your response.

...and you think that by not even waiting a single day for 
a response and reposting, you will increase your chances of
getting a (useful) reply? hmmmmm...

please keep in mind that people responding to questions do
this voluntarily and are not getting paid for it (as you
didn't have to pay for the code), so nobody is obliged to
answer, even more so in a timely fashion. 

if you don't get an answer to a question right away, 
can have a lot of reasons. for example:
- nobody knows an answer.
- nobody understood your question.
- nobody feels like answering your question.
- a person that would answer is in a different time zone, 
  e.g. 7-8 hours behind you.
- a person that would answer feels that you should search
  the mailing list archive fist.
- a person that would answer does not have the time to do
  it right now.
- ...

the best chance for you would be to have a closer look at
the mailing list archives (there have been a lot of questions
about vc-relax) and see if you can find something applicable
to you. IIRC, the main reason for non-convergence are too
tight convergence criteria on the forces.


CHH> Regards,
CHH> C. H. Hu

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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