[Pw_forum] how to get one-electron kinetic energy for each orbit

[Lorenzo Paulatto]

On 11/15/2013 05:41 PM, 张珅 wrote:
> 
> Dear all:
> 
> 
>     I want to get kinetic energy for each orbit using pwscf. I have read electron.f90, 
> c_bands.f90, g2_kin.f90, cegterg.f90, h_psi.f90.
>     I figure out that for each k points, in g2_kin.f90 it calculate (k+G)**2, and in cegterg.f90 
> psi is normalized, and then it calls h_psi.f90 to calculate \h|\psi>. I added a 'write' command
> to print <\psi|(k+G)**2|\psi> and <\psi|\psi> at the beginning of h_psi. However, the results
>  is somehow suspicious because <\psi|\psi> is not normalized and is different for each orbit.
>     Can anybody tell me how to get the kinetic energy for each orbit?
>     Thank you very much!
>     I use qe-4.3.2.


Dear Alan,
I have written a subroutine that does something similar; I can
immediately tell you that there are many special cases to keep into
account (gamma only, ultrasoft, etc). My code is actually still missing
some piece and it's stored in my computer at work. If you are interested
I'll send it to you on Monday with some comments.

bests


-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
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