[Wien] Orbital angular momentum band character

[Gavin Abo]

If I read previously referenced post [2] correctly, "x lapw2 -qtl -band" 
can be replaced by "x qtl".

[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html


On 9/4/2017 10:16 AM, Zhu, Jianxin wrote:
> Dear Gavin,
>
> But that qtl is for the partial DOS, not for the fat band structure 
> plotting.
> Have I missed anything here?
>
> Cheers,
>
> Jianxin
>
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at 
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Gavin 
> Abo <gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu>>
> Reply-To: A Mailing list for WIEN2k users 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Date: Monday, September 4, 2017 at 10:12 AM
> To: "wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>" 
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
> Subject: Re: [Wien] Orbital angular momentum band character
>
> There is likely a procedure(s) for what you want either in the WIEN2k 
> usersguide or mailing list.  For example, see the post at:
>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html
>
> If the QSPLIT in case.inq to 1 that Yundi sent doesn't give what you 
> want, I believe there is an option for specifying your own custom 
> basis.  I think that is described either in the WIEN2k usersguide or 
> the QTL technical report [ 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13915.html 
> ].
>
> On 9/4/2017 9:50 AM, pluto at physics.ucdavis.edu wrote:
>> Dear Yundi, Gavin,
>>
>> Thank you for your comments.
>>
>> What I need is "fat band" plotting, but with the weight related to the
>> angular momentum of orbitals (means different orbital basis, as Yundi has
>> mentioned). So instead of the basis px and py one needs the basis px+ipy
>> and px-ipy. And I am interested in bands, of course one can trace it
>> somehow from DOS, but it's not very convenient.
>>
>>
>> Is there some built-in procedure in one of the programs to calculate and
>> plot these?
>>
>> Best,
>> Lukasz
>>
>>
>>
>>> If you are asking about fat band plotting [1,2], there is section
>>> "3.11.5 Bandstructure with band character plotting / full lines" in the
>>> WIEN2k 17.1 usersguide [3].
>>>
>>> Spaghetti-primavera on the unsupported page [4] might also be of
>>> interest for band character plotting.
>>>
>>> [1]
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15555.html
>>>
>>> [2]
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html
>>>
>>> [3]http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>>>
>>> [4]http://susi.theochem.tuwien.ac.at/reg_user/unsupported/
>>>
>>> On 9/4/2017 8:32 AM,pluto at physics.ucdavis.edu  wrote:
>>>> Dear WIEN2k experts,
>>>>
>>>> Is there an easy way to plot orbital angular momentum character of the
>>>> bands? Here I mean for example px+ipy and px-ipy, and similar for d and
>>>> f
>>>> levels.
>>>>
>>>> Best,
>>>> Lukasz
>
>
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