[Wien] LDA+U & External Field
Pavel Novak
novakp at fzu.cz
Wed Oct 22 12:43:58 CEST 2003
Dear colleague,
in order to get the two input files for orb, you have to create them
separatelly and then, before running orb, copy corresponding file to
case.inorb:
cp inorb_ex smco5.inorb
x orb -up
cp smco5.vorbup vorbup_ex
cp inorb_U smco5.inorb
x orb -up
cp smco5.vorbup vorbup_U
and the same repeat for -dn.
I realized, however, that this is still not enough - before running
x lapwso -up -orb
it is necessary to sum vorbup_ex and vorbup_U (similarly dn) and copy the
sum to smco5.vorbup. To this end a simple program is to be written. I am
interested, so let me know more about your project and I could then do it.
Regards Pavel Novak
On Fri, 17 Oct 2003, Sherif Yehia wrote:
> 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
> > >
> > > __________________________________
> > > Do you Yahoo!?
> > > The New Yahoo! Shopping - with improved product
> > search
> > > http://shopping.yahoo.com
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > >
> >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> > >
> > > 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
> >
>
> __________________________________
> Do you Yahoo!?
> The New Yahoo! Shopping - with improved product search
> http://shopping.yahoo.com
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
More information about the Wien
mailing list