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

[Madhav Ghimire]

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
> >
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
MANA, Nano-System Theoretical Physics Unit
NIMS, Tsukuba, Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130805/d1fc8491/attachment.htm>