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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131108/4551a30a/attachment.html
