[Wien] Inconsistency between case.inwf and case.win

[Rubel, Oleg]

I remember wandering about that too when requesting a “p” orbital and getting triple “s”. I tried both. In fact it doesn't matter as long as you have :s for every WF in your *.inwf file.

Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

> On Jul 22, 2017, at 3:54 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 
> There was a previous post about the orbital labels in case.win.  You should able to view the post at the following link:
> 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12320.html
> 
> In the NEWS file [1], I see that the latest Wien2Wannier included with WIEN2k 17.1 contains several fixes to write_win.
> 
> However, I'm not seeing an entry about the orbital labels in case.win.  Maybe the writing of the orbital labels has been corrected and just not documented in the NEW file.  So, the new version would need to be tried to see.
> 
> [1] https://github.com/wien2wannier/wien2wannier/blob/v2.0.0/NEWS
> 
> On 7/22/2017 1:39 AM, Peng Bingrui wrote:
>> Dear wien2k commuity
>> 
>> I'm using wien2k of 14 version and now I'm working with the wien2kwannier interface. I find that there is inconsistency between the content in these two files: case.inwf and case.win. 
>> 
>> For the projections, I choose: 
>> Gd: d
>> Pt: s,d
>> Bi: p
>> 
>> My case.inwf seems to be OK, and it is like this:
>> -------------------------------------------------------------------------------
>> BOTH             # AMN, MMN, or BOTH
>>  41  93          # min band, max band
>>   3  28          # LJMAX in exp(ibr) expansion, #WF
>> 2         # Gd:d -> 1:dxy
>>  1 2 -2   0.00000000   0.70710678   
>>  1 2  2   0.00000000  -0.70710678
>> 2         # Gd:d -> 1:dxz
>>  1 2 -1   0.70710678   0.00000000
>>  1 2  1  -0.70710678   0.00000000
>> 2         # Gd:d -> 1:dyz
>>  1 2 -1   0.00000000   0.70710678
>>  1 2  1   0.00000000   0.70710678
>> 2         # Gd:d -> 1:dx^2-y^2
>>  1 2 -2   0.70710678   0.00000000
>>  1 2  2   0.70710678   0.00000000
>> 1         # Gd:d -> 1:dz^2
>>  1 2  0   1.00000000   0.00000000
>> 1         # Pt:s,d -> 2:s
>>  2 0  0   1.00000000   0.00000000   
>> 2         # Pt:s,d -> 2:dxy
>>  2 2 -2   0.00000000   0.70710678
>>  2 2  2   0.00000000  -0.70710678
>> 2         # Pt:s,d -> 2:dxz
>>  2 2 -1   0.70710678   0.00000000
>>  2 2  1  -0.70710678   0.00000000
>> 2         # Pt:s,d -> 2:dyz
>>  2 2 -1   0.00000000   0.70710678
>>  2 2  1   0.00000000   0.70710678
>> 2         # Pt:s,d -> 2:dx^2-y^2
>>  2 2 -2   0.70710678   0.00000000
>>  2 2  2   0.70710678   0.00000000
>> 1         # Pt:s,d -> 2:dz^2
>>  2 2  0   1.00000000   0.00000000
>> 2         # Bi:p -> 3:px
>>  3 1 -1   0.70710678   0.00000000  
>>  3 1  1  -0.70710678   0.00000000
>> 2         # Bi:p -> 3:py
>>  3 1 -1   0.00000000   0.70710678
>>  3 1  1   0.00000000   0.70710678
>> 1         # Bi:p -> 3:pz
>>  3 1  0   1.00000000   0.00000000
>>  
>> ............ ( only show half of it )
>> 
>> ---------------------------------------------------------------------------------
>> 
>> However, the content about projections in my case.win is like this: 
>> ---------------------------------------------------------------------------------
>> begin projections
>>   1:s
>>   1:s
>>   1:s
>>   1:s
>>   1:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   3:s
>>   3:s
>>   3:s
>>   1:s
>>   1:s
>>   1:s
>>   1:s
>>   1:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   2:s
>>   3:s
>>   3:s
>>   3:s
>> end projections
>> ---------------------------------------------------------------------------------
>> 
>> It seems to be all s orbitals for projections, which is not what I want. 
>> 
>> Does this problem matter ?  As far as I'm concerned, if w2w reads information about projections from case.inwf, but not from case.win, to calculate the matrix Amn, then it doesn't matter, right ?
>> 
>> Thank you very much for your attention.
>> 
>> Sincerely Yours,
>> Bingrui Peng
>> from the Department of Physics, Nanjing University, China
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