[Q-e-developers] nscf calculation in cp

[Hsin-Yu Ko]

Dear Developers,

I was thinking to work on supporting the nscf calculation of the linear
scaling PBE0. Would someone please tell me if the nscf calculation in CP
is still working or not?

 I was a bit concerned because because I saw this line in the release note:

Incompatible changes in version 4.2:
...
* calculation of empty Kohn-Sham states, and related variables, removed
  from cp.x: use option disk_io='high' in cp.x to save the charge density,
  read the charge density so produced with pw.x, specifying option
  "calculation='nscf'" or "calculation='bands'"
...


Thank you very much and best wishes,
Hsin-Yu

-- 
Hsin-Yu Ko
Graduate Student
Princeton University
Department of Chemistry
151 Frick Laboratory

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20150317/5f32c875/attachment.html>