[Pw_forum] Efermi error?

Ravinder Abrol rabrol at us.ibm.com
Mon Oct 25 05:40:46 CEST 2004

Dear Dr. Giannozzi and Dr. Marzari,
Thanks for the references!
Best regards,

Ravinder  Abrol,  Ph. D.
25-143, Department of Physical Sciences
IBM Thomas J. Watson Research Center
Yorktown Heights, NY 10598
Phone: 914-945-1617
Email: rabrol at us.ibm.com

Paolo Giannozzi <giannozz at nest.sns.it> 
Sent by: pw_forum-admin at pwscf.org
10/23/2004 09:37 AM
Please respond to

pw_forum at pwscf.org

Re: [Pw_forum] Efermi error?

On Saturday 23 October 2004 06:50, Ravinder Abrol wrote:

> Thanks very much for the suggestion. It worked. Is there a 
> where I can read more about this?

Gaussian broadening:
        Methfessel, M., and A. Paxton, 1989,
        Phys. Rev. B 40, 3616
Tetrahedron method:
       P. E. Bloechl, O. Jepsen and O. K. Andersen, 1994
        Phys. Rev. B 49, 16223
Cold Smearing:
        Marzari, N., D. Vanderbilt, A. De Vita, and M. C. Payne, 1999,
        Phys. Rev. Lett. 82, 3296.
The implementation is contained in a few simple routines in PW/ 
that should be easily readable:
   gweights.f90  (calculates gaussian weights)
   efermig.f90    (calculates Fermi energy with gaussian weights)
   w0gauss.f90  w1gauss.f90 wgauss.f90  (auxiliary functions)
   tweights.f90   (calculates weights with tetrahedra)
   efermit.f90    (calculates Fermi energy with tetrahedra)


Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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