[Wien] Bandstructure plot for SO calculations

[saurabh samant]

Dear Prof. Blaha and WIEN2k users,

I tried your suggestions for spin up and the bandstructure is plotted
successfully.
But after plotting for spinup I gave the corresponding commands for
spin-down for which I am getting an error after x lapwso -dn step as
follows:

[saurabh at saurabh ni]$ x lapw1 -band -dn
 LAPW1 END
2.777u 0.044s 0:02.83 99.2%    0+0k 0+3032io 0pf+0w
[saurabh at saurabh ni]$ x lapw1 -band -up
 LAPW1 END
2.779u 0.039s 0:02.83 98.9%    0+0k 0+3032io 0pf+0w
[saurabh at saurabh ni]$ x lapwso -dn
  ERROR IN OPENING UNIT:           9
        FILENAME:
 ./ni.vector

    STATUS: old          FORM:unformatted
OPEN FAILED
0.002u 0.005s 0:00.00 0.0%    0+0k 0+0io 0pf+0w
[saurabh at saurabh ni]$

Sir, plz help to remove the problem.

Thanking you,
Saurabh Samant



On Mon, Oct 21, 2013 at 12:31 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> You probably plotted the bandstructure for the regular scf-k-mesh.
>
> The proper steps after the normal scf cycle are:
>
> x lapw1 -band -up
> x lapw1 -band -dn
> x lapwso -up
> x spaghetti -up -so
>
>
>
> ------------
> Subject:
> Bandstructure plot for SO calculations
> From:
> saurabh samant <saurabhsamant9 at gmail.com>
> Date:
> 10/20/2013 10:12 PM
> To:
> A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.**at<wien at zeus.theochem.tuwien.ac.at>
> >
>
>
> Dear WIEN2k authors & users,
>
> I have done spin-polarized SO calculation of Ni whose SCF ran
> successfully. While calculating band structure properties through w2web I
> got a band-structure plot of different nature which doesn't show the
> different symmetry points of BZ. Also there are many splitting of the plot.
> But for spin-polarized calculation without SO of Ni I got a familiar band
> structure which shows the different symmetry points of the BZ.
> I am sending both for your reference.
> Whether for SO calculations the band structure becomes like this or I am
> doing something wrong while calculating bandstructure with SO. An early
> response is eagerly awaited.
>
> Thanking you,
> Saurabh Samant
> --
>
>                                       P.Blaha
> ------------------------------**------------------------------**
> --------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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