[Wien] Bandstructure plot for SO calculations

[saurabh samant]

Dear Kim Kyoo,

Thanx for clearing my understanding to solve the problem.

Saurabh Samant


On Tue, Oct 22, 2013 at 5:38 AM, Kim Kyoo <kyoo at postech.ac.kr> wrote:

> 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
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>>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/**
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>>
>>
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>>
>
>
> --
> Kyoo Kim,
> dept of Physics,
> POSTECH, Pohang ,
> Korea
>
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