[Wien] K-point sampling

[Laurence Marks]

When TEMP (TEMPS, GAUSS) the integration is Simpson, a straight sum of
each point multiplied by the relevant weight. While one might think
this is rather bad, in fact it is reasonably good.

On 4/9/07, hazem salem <salemhadihazem at yahoo.com> wrote:
>
>
> Dear all,
>           I have a question about the type of k-space integration. It is
> stated in the manual that KGEN generate the klist that can be used for
> integration using the tetrahedron method . What I understand that this is
> used when the case.in2 has the TETRA option for determining the Ef. So Am I
> right that when using the TEMP as an option of smearing in the case of
> metals, the integration is done using the Monhorst-Pach scheme.
>
> Thanks in advance
> Hazem
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED