[Pw_forum] The effect of cold smearing on DOS

[mashiat alaaii]

Dear Paolo,
I did use cold smearing and the output shows the smearing contribution
(which is almost -0.01 RY (I don't know what negative sign means)).
However, my concern is the effect of cold smearing on DOS. Does using
"cold smearing" change DOS. If positive, I was wondering whether it
adds some specific parts to it or it changes DOS radically.
I really really appreciate your help.
Yours
Mashiat
On Apr 6, 2011, at 22:14 , mashiat alaaii wrote:

>* Since scf gave me this error: "charge is wrong, smearing in needed",
*>* and I could not fix it by adding the number of the bands or number
*>* of electrons, I used cold smearing with degauss=0.018.
*
if the code says "smearing is needed", smearing is needed.
Are you sure you used it? what the code uses should be
reprinted on output

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/7e7ea0e4/attachment.htm