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
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