[Pw_forum] How to compute the average Coulomb repulse U and exchange parameter J

[Gabriele Sclauzero]

To have an idea, you can start having a look at the tutorial:

http://vlab.msi.umn.edu/events/lecture.shtml

Use the supercell extrapolation utility with care and counter-check results,
since it has been reported on this forum that it may not be working as expected
for some lattice types which have not yet been tested.

HTH

GS

clie wrote:
> Dear friends,
> Have you ever computed the average Coulomb repulse U and exchange parameter J
> by pwscf. Could someone give some more detailed explanation about how to
> process the output to get the U and J. I have read this pape(PHYSICAL REVIEW B
> 71, 035105, 2005), but I am still confusing about how to get U. Thank you in
> advance.
> All the best,
> Zhi Li
> 
> -----------------------------------------------
> Ex5 group Extreme Condition Physics, Institute of Physics, Chinese
> Academy of Sciences, P. O. Box 603, Beijing, 100190, People’s Republic of
> China
> 
> 
> 

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