[Wien] how to extract and plot the spin-charge density

[tran at theochem.tuwien.ac.at]

yes it's ok

On Mon, 5 Aug 2013, Madhav Ghimire wrote:

> Dear Tran,
>     Thanks for your comment.
> In order to plot the spin-charge density, I still have some doubts in
> selecting the necessary appropriate file.
> After going through the userguide as you suggested,
> I have edited the corresponding files as shown below:
> 
> (i) case.in5
> -1 -1 0 4                     # x, y, z, divisor    of origin
> -1  3 0 4                     # x, y, z, divisor    of x-end
>  3 -1 0 4                     # x, y, z, divisor    of y-end
> 3 2 3                       # number of shells
> 100 100        # number of points in x and y dir, (ratio close to lenght
> ratio
> RHO                         #   RHO|DIFF|OVER; ADD|SUB or blank
> TOT VAL NODEBUG             #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG
> ORTHO                       # optional: ORHO|NONORTHO plotting directions
> 
> (ii) lapw5.def
> 5 ,'sr2.in5c', 'old',    'formatted',0
> 6 ,'sr2.output5',   'unknown','formatted',0
> 8 ,'sr2.struct',    'old',    'formatted',0
> 9 ,'sr2.clmup',    'old',    'formatted',0
> 10,'sr2.tmp',       'unknown','unformatted',0
> 11,'sr2.clmdn',  'unknown','formatted',0
> 12,'sr2.sigma',     'unknown','formatted',0
> 20,'sr2.rho_onedim','unknown','formatted',0
> 21,'sr2.rho',       'unknown','formatted',0
> 
> Can you please confirm if (i) RHO and TOT in line 6 and 7 of case.in5c and
> (ii) replacement of "case.clmvalup/dn of unit 9(11) with "case.clmup/dn of
> lapw5.def are correct for obtaining the spin-charge density.
> 
> Thanks for your co-operation.
> Best regards
> Madhav
> 
> On Sat, Aug 3, 2013 at 4:45 PM, <tran at theochem.tuwien.ac.at> wrote:
> 
> > Hi,
> >
> > You can use XCrysDen, see page 188 of the user's guide:
> > http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
> >
> > or run yourself lapw5 (see page 144 of the UG) and then use
> > a software to plot the data in case.rho
> >
> > F. Tran
> >
> > On Sat, 3 Aug 2013, Madhav Ghimire wrote:
> >
> > > Dear wien experts and users,
> > >    I am interested to plot the iso-surface spin charge density using the
> > > wien2k calculated data.
> > > Using the scf file I fail to plot the iso-surface of spin-charge density.
> > >
> > > Does someone familiar on
> > > (i) how to  extract the information of spin-charge density and from which
> > > file
> > > (ii) how to plot the iso-surface of spin-charge density
> > >
> > > I will be very glad for your help.
> > > Thanks in advance
> > > Best regards
> > > Madhav Ghimire
> > >
> > >
> > > --
> > > MANA, Nano-System Theoretical Physics Unit
> > > NIMS, Tsukuba, Japan
> > >
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> 
> 
> 
> -- 
> MANA, Nano-System Theoretical Physics Unit
> NIMS, Tsukuba, Japan
>