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Ab initio Calculations Using Wien2k Code

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Another Procedure to calculate the Band Structure using the mbj+U+SO method

Abderrahmane Al jazairi 21:27:00


This is another procedure used by our colleague George Yumnam to calculate the band structure using the mBJ+U+SO method:


init_lapw (with spin polarization)
initso (with spin polarization)
runsp_lapw -so -NI -p
init_mbj_lapw
runsp_lapw -so -i 1 -NI -p
save_lapw -d pbe
init_mbj_lapw
runsp_lapw -so -i 100 -NI -p
Then I create the files:
case.indm, case.indmc, case.indm_so, case.indmc_so, case.inorb, case.inorb_so
runsp_lapw -so -orb -NI -p
then, i wanted to perform the band structure calculation.
So, I did the following:
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -orb -p

Then prepare the case.insp

x spaghetti -up -so -p
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2 Comments

  1. Bhamu27 October 2016 at 07:22

    But according to recent post of Dr. Tran, mBJ +U is not effective.
    http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03146.html

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    Replies
    1. georgeyumnam27 October 2016 at 22:30

      Actually, I think you have misinterpreted the discussion in the provided link.

      It was intended to mean that MBJ already gives the correction to the exchange correlation functional, hence doing the +U calculation would not be effective.

      If I take E_del(functional) as the correction after +U for a particular functional, then:
      E_del(GGA/LDA) >> E_del(MBJ)
      i.e. to say that there is very less energy corrections in case of MBJ after application of +U.

      However, MBJ+U is valid and consistent with available data.

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