[Pw_forum] Doubt in occupations

[Padmaja Patnaik]

Dear all

I have a doubt in the 'occupations'. As mentioned in the INPUT_PW document the occupations = tetrahedra for DOS calculations. Is it compulsory for all materials? Occupations = tetrahedra is not accepting K_POINTs = Gamma. If i want to do Gamma point calculations then can i change the occupations argument? Say for my case its an semiconductor so can i give 'occupations= fixed' in the DOS calculations and take K_POINTS as Gamma?

Please suggest.

Regards and thanks,
Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090112/896f217c/attachment.html>