[Wien] Reg:LDA+U

[f.tran at pci.uzh.ch]

No, you can not use run_lapw before LDA+U. runsp_lapw needs case.clmup/dn,
which are not generated by run_lapw. In general, it's not a good idea to do
spin-polarized and non-spin-polarized calculations in the same directory.
Also, LDA+U is implemented only with runsp_lapw.

F. Tran

-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: ----- 
To: wien at zeus.theochem.tuwien.ac.at, wien-owner at zeus.theochem.tuwien.ac.at
From: Swetarekha Ram 
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 03/10/2013 06:30AM
Subject: [Wien] Reg:LDA+U

Dear Users,

     I am doing LDA+U calculation.
I have done the spin-polarization calculation, by using the command runsp_lapw.

After that I have edited the file case.indm and case.inorb for the LDA+U calculation.
And by using the runsp_lapw -orb,
I got the result fine.
But I have a doubt that, is it necessary that each time we have to do the spin-polarization calculation before LDA+U ?

OR

Can we do the LDA+U calculation, after the run_lapw ?

-- 
Swetarekha Ram,
Research Scholar,


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