[Wien] Basic question about DOS of onsite-hybrid functional calculation

[tran at theochem.tuwien.ac.at]

Hi,

Yes, as you said, NE in case.in2 was not properly copied in
case.in2eece. This is due to a bug in the script runeece_lapw.

In runeece_lapw, replace these two lines

set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80`
echo $emin $nocut >>  $file.in2${complex}eece

by these two

set nocut=`head -2 $file.in2${complex} |tail -1 `
echo $emin $nocut[2-] >>  $file.in2${complex}eece

Then it should be fine.

F. Tran

>Hi, all:
>
>I have a basic question on the DOS calculation of onsite-hybrid 
functional 
>(ONF) calculation. When I check the UG, I can’t find  any notes about the 
>DOS plotting of ONF, so I assume the program flow is the same in ONF as 
>normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I 
>compare the DOS from ONF and pure PBE-GGA calculations, I find that 
>there’s no any change in the selected orbitals with ONF. This stays even 
>when I change the mixing factor alpha from 0.25 to 1.0, which confuses me. 
>Can anyone tell me whether the way I use lapw2 is wrong?
>
>Some details about my calculations:
>I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals 
>of Cr is treated with ONF. HYBR mode is used.
>
>If any further information is needed, please let me know.
>
>Thanks,
>Wenhao