[Wien] LDA+U & External Field

[Sherif Yehia]

Dear Prof.Novak

   Thank you very much for sending that wonderful and
genius  script
 I started as you advice before
1-SCF using GGA calculation
2-x symmetso
3-x kgen
4-run your Unix script jcontso
5-runsp_lapw -so
6-runsp_lapw -orb -so
all the above were done with the following smco5.inorb
  1  1  0                     nmod, natorb, ipr
BROYD  0.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC,
2..HFM
   0.39 0.05                      U J (Ry)

later for mixing Bext calculations
I ran vorb and used the following smco5.inorb
before using your Bext script

3  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
1 1 3                          iatom nlorb, lorb
4.                             Bext in T
0. 0. 1.                    Direction Bext in the
lattice vector

it gave no error but looking at the script
it needs these six files
1-vorbup_ext
2-vorbdn_ext
3-vorbup_U
4-vorbdn_ext
5-inorb_ext
6-inorb_U
 which I didn't get after running vorb up/dn in my
working directory  although it says the following in
case.outputorbup/dn
 calculation of orbital potential for spin block: up
 Type of potential:            Interaction with Bext
 Vorb applied to atom   1 orbit. numbers   3
  end of OP input
        Bext=   4.00000 T; muB*Bext= 0.17018E-04 Ry

   Could you help me please and point my mistake with
the input for Bext.
   I still with all the missing files tried to run
Bext
script. It develop four of the above missing  files
(1-4) I noticed that all have the same data and no
change if I ran it for say n cycle

  Till I hear you kindly advice and comments

Thanks very much for help ,support and your concern

my  best wishes and regards

Sherif Yehia

--- Pavel Novak <novakp at fzu.cz> wrote:
> 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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> >
> >
> > 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
> 

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