[Wien] [SPAM?] Re: "case.insp" to define band character for plotting

[Zhou Bing]

郭怀红你好，

我也是WIEN2k的用户，目前从事“百人计划”的研究，我正在做硼酸盐矿物中B原子位置p电子轨道的px, py和pz的分解，就此我想请教你：

1、我的矿物是三斜晶系；

2、px, py和pz的分解和projected时候，是否应该在PAS坐标系？是否需要在local rotation matrix和global coordinate system间转换？

3、如需要这样的转换，应如何编辑相应的输入文件如case.inq?

谢谢！

周兵




-----原始邮件-----
发件人: guohuaihong <hhguo at imr.ac.cn>
发送时间: 2012年7月8日 星期日
收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
抄送:
主题: [Wien] "case.insp" to define band character for plotting

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        &nbsp! ;       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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