[Pw_forum] what's wrong with 'nscf' when doing bands?

[W. YU]

Dear Stefano,

Thank you very much for answering my question.

>you should not specify calculation='nscf' but
>calculation='bands' for
>band structure run.

The above suggestion really works for my case. But I
am at a lost. I have been using 'nscf' for band
structure calculation for a very long time and found
no error at all. BTW, I found 'nscf' and 'bands' key
words mixed in the examples of espresso 3.1.1 for band
structure calculation. Examples05 use 'nscf' while
example01 use 'bands'. Both works. Then what is the
difference between these? If we must use 'bands' for
band structure, when do we need 'nscf' or it is
obsolete?

best regards,

Wen Yu


 
____________________________________________________________________________________
Need a quick answer? Get one in minutes from people who know.
Ask your question on www.Answers.yahoo.com