[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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