[Pw_forum] Question on scf - nscf and kpoints
leoant21 at hotmail.com
Sat Dec 18 03:55:23 CET 2004
Hello everyone here:
I am trying to use pwSCF to do some calculation, however I have some
1. Is a scf calculation indispensable before calculation on phonon and band
structure? What's the difference between scf and nscf(maybe from the
package realization itsself)?
2. How to determine kpoints for a system step by step? And is there any
criterion? pls refer me to some paper or book.
3. As to charge density plot, what we can learn from it exactly?
Though my questions seem to be laughable, but I really want to make it
clear as enough as possible. Thanks in advance.
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