[Wien] "case.insp" to define band character for plotting

[Gavin Abo]

Click "Edit case.insp" in w2web under Utils. -> Bandstructure.   You 
should see on the screen something like:

ATOM atom_name: jatom tot, s, p, d, ...

If it is not seen in a version older than Wien2k 11.1 or you cannot use 
w2web, you can see around line 5 in case.qtl, where one line should look 
like:

JATOM 1 MULT= 1 ISPLIT = 2 tot,0,1,2, ...

The (0,1,2,3) in case.qtl correspond to (s,p,d,f).

The jtype (1,2,3,4,...) usually corresponds to (tot,s,p,d,...). However, 
look at your case.qtl as mentioned above and count the columns to 
determine the number for jtype.

If you use "plot bandstructure" in w2web, it should also label on the 
plot such as "tot" if jtype 1 was used in case.insp.

On 7/8/2012 7:17 AM, guohuaihong wrote:
> Dear Wien2K users and Prof. Blaha:
>
> When calculating band structure with band character for plotting, we 
> need to change
> "case.insp" file accordingly. I have two questions concerning with 
> 'jtype':
>
> 1.   Is jtype (0,1,2,3) correspoding to orbital (s,p,d,f) for each 
> atom speficified ?
>
> 2.   How to define 'jtype' if I want to calculate band character of 
> projected orbitals, such as Px, Py
> and dx2-y2 and so on?
>
> In the SRC_spaghetti/spag.f, PX, PY, PZ, DXY, DYZ, DXZ, DX2Y2 and DZ2 
> as listed below may give
> some hint, but I am still confused with it.
>
> ===============================================
>     430              xmlabel1(:)=label1(:)
>     431              index_shift=0
>     432              do jj1=1,3
>     433                do ii1=1,39
>     434                  if(xmlabel1(ii1:ii1+1).eq.'PX') then
>     435                     index_shift = index_shift+4
>     436                     xmlabel1(! ii1+6:12+index_shift) = 
> xmlabel1(ii1+2:12+index_shift-4)
>     437                     xmlabel1(ii1:ii1+5) 
> ='p'//achar(92)//'sx'//achar(92)//'N'
>     438                  endif
>     439                  if(xmlabel1(ii1:ii1+1).eq.'PY') then
>     440                     index_shift = index_shift+4
>     441                     xmlabel1(ii1+6:12+index_shift) = 
> xmlabel1(ii1+2:12+index_shift-4)
>     442  &nb! sp;           & nbsp;      xmlabel1(ii1:ii1+5) 
> ='p'//achar(92)//'sy'//achar(92)//'N'
>     443                  endif
>     444                  if(xmlabel1(ii1:ii1+1).eq.'PZ') then
>     445                     index_shift = index_shift+4
>     446                     xmlabel1(ii1+6:12+index_shift) = 
> xmlabel1(ii1+2:12+index_shift-4)
>     447                     xmlabel1(ii1:ii1+5) 
> ='p'//achar(92)//'sz'//achar(92)//'N'
> &n! bsp;   448                  endif
>     449                enddo !ii1
>     450                do ii1=1,39
>     451                  if(xmlabel1(ii1:ii1+2).eq.'DZ2') then
>     452                     index_shift = index_shift+6
>     453                     xmlabel1(ii1+9:12+index_shift) = 
> xmlabel1(ii1+3:12+index_shift-6)
>     454    &n! bsp;      xmlabel1(ii1:ii1+8) 
> ='d'//achar(92)//'sz'//achar(92)//'S2'//achar(92)//'N'
>     455                  endif
>     456                  if(xmlabel1(ii1:ii1+2).eq.'DXY') then
>     457                     index_shift = index_shift+4
>     458                     xmlabel1(ii1+7:12+index_shift) = 
> xmlabel1(ii1+3:12+index_shift-4)
>     459                     xmlabel1(ii1:ii1+6) 
> ='d'//achar(92)//'sxy'//achar(92)//'! N'//achar(92)//'N'
>     460                  endif
>     461                  if(xmlabel1(ii1:ii1+2).eq.'DXZ') then
>     462                     index_shift = index_shift+4
>     463                     xmlabel1(ii1+7:12+index_shift) = 
> xmlabel1(ii1+3:12+index_shift-4)
>     464                     xmlabel1(ii1:ii1+6) 
> ='d'//achar(92)//'sxz'//achar(92)//'N'//achar(92)//'N'
>     465      !             end if
>     466                  if(xmlabel1(ii1:ii1+2).eq.'DYZ') then
>     467                     index_shift = index_shift+4
>     468                     xmlabel1(ii1+7:12+index_shift) = 
> xmlabel1(ii1+3:12+index_shift-4)
>     469                     xmlabel1(ii1:ii1+6) 
> ='d'//achar(92)//'syz'//achar(92)//'N'//achar(92)//'N'
>     470                  endif
>     471         ! ;       enddo !ii1
>     472                do ii1=1,39
>     473 if(xmlabel1(ii1:ii1+4).eq.'DX2Y2') then
>     474                     index_shift = index_shift+13
>     475                     xmlabel1(ii1+18:12+index_shift) = 
> xmlabel1(ii1+5:12+index_shift-13)
>     476 
> xmlabel1(ii1:ii1+17)='d'//achar(92)//'sx'//achar(92)//'S2'//achar(92)//'N'//achar(92)//'s-y'//achar(92)//'S2'//achar(92)//'N'
>     477                  endif
> ==============================! =======================================
>
>
> Can you please give me some tips about it, thanks in advance.
> Yours,
>
> H.H. GUO
>
> Magnetism and Magnetic Materials Division
> Shenyang Materials Science National Laboratory
> Institute of Metal Research
> Chinese Academy of Sciences
> 72 Wenhua Road,Shenyang 110016, China
>
>
> +86-15140243901 (mobile)
> work:     hhguo at imr.ac.cn
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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