[Wien] LDA+U & External Field

[Pavel Novak]

Dear Sherif Yehia,

present WIEN2k implementation does not allow to run LDA+U and external
magnetic field simultaneously. You can circumvent the problem, however, if
you run orb two times - once for LDA+U, once for external field and then
use external field potentials in lapw0 and LDA+U potentials in lapwso. I
never tried that but it should work. An example of the UNIX script, you can
use to this end is attached. Note, however, that unlike in w2web I mix the
orbital potentials, not the density matrices (the script will be a bit
more simple if density matrices are mixed).

Regards
Pavel Novak

On Fri, 10 Oct 2003, Sherif Yehia wrote:

> Hello All,
>   I am working on calculating Magnetic Anisotropy
> Energy MAE in SmCo5 I hope to see effect of external
> magnetic field.
>   I would like to ask if the WIEN2k code allow for
> LDA+U and an external field to be applied
> simultaneously.
>   In the case.inorb file has a switch which can either
>
> call orbital polarization, LDA+U, or an external
> magnetic field.(I hope there is another switch to
> include both)
>
>   In case Wien2k does not do that I would welcome all
> comments ,advice and precaution to  develop better
> understanding about the reason of not  including both
> effects.
>
> Thanks all for efforts  and time
>
> Sherif Yehia
>
> Physics Dept
> Helwan Univ.
> Cairo Egypt
>
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-------------- next part --------------
file=$1
num=$2
i=1
while [ $i -le $num ]
do
cp vorbup_ext $file.vorbup
cp vorbdn_ext $file.vorbdn
$HOME/wien2k/x -f $file lapw0
cp $file.clmsum $file.clmsum_old
cp $file.clmup $file.clmup_old
cp $file.clmdn $file.clmdn_old
cp vorbup_ext vorbup_ext_old
cp vorbdn_ext vorbdn_ext_old
cp vorbup_U vorbup_U_old
cp vorbdn_U vorbdn_U_old
cat $file.scf0>>$file.scf
$HOME/wien2k/x -f $file lapw1 -up        
cat $file.scf1up>>$file.scf
$HOME/wien2k/x -f $file lapw1 -dn     
cat $file.scf1dn>>$file.scf
cp vorbup_U $file.vorbup
cp vorbdn_U $file.vorbdn
$HOME/wien2k/x -f $file lapwso -orb -up       
cat $file.scfso>>$file.scf
cp $file.energydum $file.energydumup
cp $file.energydum $file.energydumdn
$HOME/wien2k/x -f $file lapw2 -so -c -up  
cat $file.scf2up>>$file.scf
$HOME/wien2k/x -f $file lapw2 -so -c -dn  
cat $file.scf2dn>>$file.scf
$HOME/wien2k/x -f $file lapwdm -so -c -up  
cat $file.scfdmup>>$file.scf
cp inorb_ext $file.inorb
cp vorbup_ext_old $file.vorbup_old
cp vorbdn_ext_old $file.vorbdn_old
$HOME/wien2k/x -f $file orb -up  
cat $file.scforbup>>$file.scf
$HOME/wien2k/x -f $file orb -dn  
cat $file.scforbdn>>$file.scf
cp $file.vorbup vorbup_ext
cp $file.vorbdn vorbdn_ext
cp inorb_U $file.inorb
cp vorbup_U_old $file.vorbup_old
cp vorbdn_U_old $file.vorbdn_old
$HOME/wien2k/x -f $file orb -up  
cat $file.scforbup>>$file.scf
$HOME/wien2k/x -f $file orb -dn  
cat $file.scforbdn>>$file.scf
cp $file.vorbup vorbup_U
cp $file.vorbdn vorbdn_U
$HOME/wien2k/x -f $file lcore -up  
cat $file.scfcup>>$file.scf
$HOME/wien2k/x -f $file lcore -dn  
cat $file.scfcdn>>$file.scf
mv *.dmatup dmatup
mv *.dmatdn dmatdn
$HOME/wien2k/x -f $file mixer  
cat $file.scfm>>$file.scf
rm fo*
i=`expr $i + 1`
done