[Wien] adding SO to old calculation

[Pavel Novak]

Dear Lukasz,

the way we are using goes as follows:
1/ x symmetso
2/ x kgen with case.struct_so, increase Emax in case.in1_so to ~4 Ry
3/ use the attached script
    ./jcontsocp case
it is written for the case without inversion, but you can modify it 
easily.

The difficulty is that the script sometimes works, sometimes it does not 
and we still did not analyse where the problem is.

Regards
Pavel
On Sat, 2 Oct 2010, pluto at physics.ucdavis.edu wrote:

> Hello All,
>
> I have an old Fe30 slab converged calculation made with Wien2k_08. Is it
> possible to add the spin-orbit interaction to this calculation without
> going through the full SCF cycle again ?
>
> I am intetested to get the band structure along the main surface BZ
> directions.
>
> If this is possible could you list the steps which (sequence of x lapw etc
> runs...) should be taken in order to get the band structure properly.
>
> Regards,
> Lukasz
>
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>

-- 
-------------- next part --------------
file=$1
rm *broyd*
x -f $file lapw0  
cp $file.struct_interm $file.struct
cp $file.vnsup_so $file.vnsup
cp $file.vnsdn_so $file.vnsdn
cp $file.vspup_so $file.vspup
cp $file.vspdn_so $file.vspdn
cp $file.in1_so $file.in1c
cp $file.in2_so $file.in2c
cp $file.inc_so $file.inc
cat $file.scf0>>$file.scf
x -f $file lapw1 -c -p -up       
cat $file.scf1up>>$file.scf
x -f $file lapw1 -c -p -dn    
cat $file.scf1dn>>$file.scf
x -f $file lapwso -c -orb -p -up       
cat $file.scfso>>$file.scf
cp $file.struct_so $file.struct
x -f $file lapw2 -so -c -p -up  
cat $file.scf2up>>$file.scf
x -f $file lapw2 -so -c -p -dn  
cat $file.scf2dn>>$file.scf
x -f $file lapwdm -so -c -p -up  
cat $file.scfdmup>>$file.scf
x -f $file lcore -up  
cat $file.scfcup>>$file.scf
x -f $file lcore -dn  
cat $file.scfcdn>>$file.scf
x -f $file mixer  
cat $file.scfm>> $file.scf