[CPMD-list] ask for help

[Axel Kohlmeyer]

On Sun, 25 Dec 2005, [gb2312] ·ò²¨ Ìï wrote:


>   Dear sir,
>      Can I get a input about how to calculate dos from you .

hi! there is no such facility directly integrated into CPMD.
if you perform a kohn-sham energies run after a wavefunction 
optimization, the code will diagonalize the KS matrix and print
out the eigenvalues for all states.

feel free to implement such a feature and share it with us. 
the printing of eigenvalues is done in the subroutine WREIGEN()
in the file wrener.F. 

best regards,
      axel.

>     
>      Thanks very much .
> 
> 
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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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If you make something idiot-proof, the universe creates a better idiot.