[Wien] Fermi energy & SO calculation

[tran at theochem.tuwien.ac.at]

Hi,

"lapw1 -band" uses case.klist_band instead of case.klist.
case.klist_band contains the k-points along your chosen k-path in
the BZ, such that the electron density and Fermi energy generated
by lapw2 are nonsense.

FT

On Wednesday 2017-03-29 11:56, Arena Konta wrote:

>Date: Wed, 29 Mar 2017 11:56:22
>From: Arena Konta <wien2kuser at yandex.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Fermi energy & SO calculation
>
> Dear All,
> I have problem with determination of the right value of Fermi energy in my SO calculation. Which value should I use to plot bandstructure, DOS and Fermi surface? When Ef  from case.scf should be equal the one from case.scf2 ? What i we use mJB potential?
>
> SCF: (100 000 k-points)
>
> lapw0
> lapw1
> lapwso
> lapw2 -c -so
> lcore
> mixer
>
> in cycle 98    ETEST: .0000001350000000   CTEST: 0
> ec cc and fc_conv 1 1 1
>
>>   stop
>
> Then:
>
> case.scf
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
> case.scf2
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045
>
>
> Bandstructure (the same number of k-points)
> lapw1 -band
> lapwso
> lapw2 -band -qtl -so -c
> spaghetti -so
>
> case.scf
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
> case.scf2
> :FER  : F E R M I - ENERGY           =   0.5268010276 (!!!)
>
>
>
> DOS (the same number of k-points)
> lapw1
> lapwso
> lapw2 -qtl -so -c
>
> case.scf
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
> case.scf2
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045
>
> Fermi surface
> kgen -so (500 000 k-points)
> lapw1
> lapwso
> lapw2 -so -fermi -c -so
>
> case.scf
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
> case.scf2
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5199105116
>
> Thank you
>
> Arena, Moscow
>
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