[CPMD-list] How to get the the unoccupied orbitals in every md step?

[Axel Kohlmeyer]

On Fri, 16 Mar 2007, [gb2312] É̲¨ wrote:

BS> Dear CPMD users,
BS>      I know it is possible to get the unoccupied orbitals with the keyword
BS> KOHN-SHAM ENERGIES, which is most likely a single point calculation. Is there any
BS> way to output the unoccupied orbitals in every molecular dynamic step? BOMD may be

you you mean as graphics or just the eigenvalues?
the kohn-sham energies run is just a diagonalization, ie.
essentially you increase the total number of states and
diagonalize them all.

in principle this should be doable during a BOMD (you can specify
the number of states). it could be that you have to modify the source 
code, to print the output you need in a suitable format. you didn't
mention what kind of a system you want to run on, there may be other
problems as well. the rule of the thumb is: the fewer people that have
used a given method, the higher the chance that it is not working in
the way you need it, not working at all, or not implemented.


BS> a good choice, if there are any keywords in CPMD to output the orbitals in every
BS> md step? 
BS>      The Path-integral method will be used, if CPMD can not solve this problem
BS> above, is there any other software can do?

path integrals is an additional limitation, since PI-MD only supported 
by a subset of the functionality in CPMD.

sorry, i don't know of any software that would be a suitable 
alternative. i suspect you have to be prepared to implement
some of what you need.


cheers,
   axel.


BS>      Best regards,
BS>      Bo Shang
BS> 
BS>         
BS> 
BS> 
BS> 
BS> 
BS> 
BS> ------------------------------
BS>  B.Shang
BS>  Ph.D. Candidate,
BS>  Hefei National Laboratory for Physical Sciences at   the Microscale,
BS>  University of Science and Technology of China,
BS>  Hefei, Anhui, 230026,
BS>  People's Republic of China
BS>  Tel.: 86-551-3606428
BS>  Fax.: 86-551-3602969
BS>  E-mail: bshang at mail.ustc.edu.cn
BS> _______________________________________________
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BS> 

-- 
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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
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