[Wien] Bandstructure plot for SO calculations

[Kim Kyoo]

Drar Saurabh,

I think you already got what you want by running: (note "x lapwso -h" tells
there's no -dn option, -up indicates spin polarized. )
x lapw1 -band -dn
x lapw1 -band -up
x lapwso -up

With SOC, you are working in (up,dn)- mixed space and up/dn is not a good
quantum number anymore.
with spaghetti -up, all "up+dn" bands are plotted already.
you can get spin projected state with lapw2 -qtl -up/dn if you need

Best,
Kyoo


2013/10/22 saurabh samant <saurabhsamant9 at gmail.com>

> 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
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
>> theochem/ <http://info.tuwien.ac.at/theochem/>
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>
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-- 
Kyoo Kim,
dept of Physics,
POSTECH, Pohang ,
Korea
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