Hi, I am a Quantum Espresso beginner user, and I am simulating the Ta2O5 structure, with the employment of the hybrid functional PBE0. I have some questions :
- if I choose a k-point grid not in automatic, how should I pick the nqx1,2,3? Is there a rule? - when one wishes to have informations (ex. plot) about the density of states from the scf run, how should I proceed? Thank you, regards Valentina > > -- -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130409/de7bd859/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/jpeg Size: 19579 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130409/de7bd859/attachment.jpe -------------- next part -------------- A non-text attachment was scrubbed... Name: firma 2013.jpg Type: image/jpeg Size: 19579 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130409/de7bd859/attachment.jpg
