[Pw_forum] the keyword in the pw.x

[archygu]

Dear QE Users,

As a beginner of QE, I get problem in understanding some keywords in PW.x, it will be very kind of you to give me a more

detailed explanation:

nbnd: acturally I do not know how to use this parameter , sometimes, a lot of levels appear in the valence bands, but only several in the conduction band. 
         so I want to know how can I accurately set the parameter, then can obtain the energy levels properly.

nosym: if it is true, that means the symmetry in the structure will be ignored?



nraise: how can we define one "nraise" step, it is the same as one time step if we set nraise=1;

many thanks for you help.

 
2010-09-30 



archygu,NTU 
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