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

[guohuaihong]

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                     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'
    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                     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                  endif
    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



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