[Pw_forum] Questions about pwscf: Pseudo pp choice and spin polarized calculation

life related liferelated at gmail.com
Sat Nov 9 06:34:24 CET 2013


Hi,
I have the following questions about applying quantum espresso

1. Generally, is it fine to apply one psuedo potential for geo relaxation
and scf calculation, while applying another pseudo potential for electronic
property calculation such as dos and band?  Any reference/criteria to
choose pseudo potentials, for example vanderbilt versus atomic ?

2. Is it faster and good enough to start geometry optimization with
non-spin polarized calculation and then switch to spin-polarized
calculation with initial geometry optimized in non-spin polarized
structure?

3. Is it possible to calculation partial charge density within a certain
energy range or band like similar functions in vasp?

Thanks

Leo
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