[Pw_forum] problem with kband and kpoint in pp.x

[GAO Zhe]

Definitely, you have to determine which |psi|^2 you wanna to check. This idea normaly comes from the band structure analysis. In other words, you should know which part you'd like to study, then such a part can be described as band and k-points index.
There is a good example for |psi|^2 application in paper, even though it is a little bit old one: http://www.nature.com/nature/journal/v399/n6732/full/399132a0.html.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-01-10 15:49:48,"Farzad Molani" <farzad_c81 at yahoo.com> wrote:

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Hello pwscf users,
I want to study |psi|^2 by pp.x, but I don't know how can I choose good numbers for kpoint and kband? please help me.
with the best regards 

Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009891 4442 3308
Tel.: 009821 2306 4280
Fax: 009821 2285 3650
Web: http://www.chem.kntu.ac.ir/~sjalili:/
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