[Wien] Fermi energy & SO calculation

Arena Konta wien2kuser at yandex.com
Wed Mar 29 11:56:22 CEST 2017


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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