[CPMD-list] Can CPMD do the VARIABLE CELL MOLECULAR DYNAMICS for Metals?

[Axel Kohlmeyer]

On Sat, 4 Aug 2007 osirixu-cpmd at yahoo.com.cn wrote:

R> Dear cpmders,

dear rex,

i have two suggestions for your two problems.

R>    I have tried with the head keywords below:
R>    
R> &CPMD
R> MOLECULAR DYNAMICS CP
R> FREE ENERGY FUNCTIONAL
R> PARRINELLO-RAHMAN NPT
R> [...]
R>
R>     But cpmd-v3.11.1 always reports Two WARNINGS in the standard 
R> output about the requesting of diagonalization and switching to 
R> BO-MD. 

CP-dynamics require fixed occupations so it is 
incompatible with FEMD and your input makes no sense,
but the warning does. in fact, i would consider it a
more consistent behavior if CPMD would terminate.

R> Furthermore, it always crashes at the last md-step when saving the 
R> RESTART file during such a calculation. How to fix this problem?

like with any other open source software: either find somebody 
to fix it for you, or fix it yourself. since i doubt that anybody 
would be interested in investigating this problem for you, i
suggest you write a minimal input that reproduces this behavior, 
compile cpmd with debug information, run your input under the 
debugger, find out what goes wrong, fix it and send us the changes.

cheers,
   axel.

R>
R>     Thank you very much!
R>     
R>     Sincerely yours,
R>      Rex


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R> 

-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.