[Pw_forum] Efermi error?
rabrol at us.ibm.com
Mon Oct 25 05:40:46 CEST 2004
Dear Dr. Giannozzi and Dr. Marzari,
Thanks for the references!
Ravinder Abrol, Ph. D.
25-143, Department of Physical Sciences
IBM Thomas J. Watson Research Center
Yorktown Heights, NY 10598
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?
Methfessel, M., and A. Paxton, 1989,
Phys. Rev. B 40, 3616
P. E. Bloechl, O. Jepsen and O. K. Andersen, 1994
Phys. Rev. B 49, 16223
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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