[Wien] "case.insp" to define band character for plotting
guohuaihong
hhguo at imr.ac.cn
Tue Jul 10 18:06:54 CEST 2012
Dear Prof. Gavin Abo:
Thanks for your reply. The column counting is more clear to me. For instance,
if PZ and DZ2 is concerned, according to the 'case.qtl file',
--------------------
LATTICE CONST.= 5.5755 5.5755 20.2062 FERMI ENERGY= 0.99511
425 < NMAT < 463 SPIN=1 NAT= 6 SO 0
JATOM 1 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
JATOM 2 MULT= 1 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
-----------------------
I use "6" and "8" for the "jtype", respectively.
Now I have one new question, do you think if it is possible to mess up with cathesian direction?
I mean, I expect to get a big weight from Pz orbital, but result gives out Px, similar problem
occurs between the weight of DZ2 and that of DX2Y2. I have double checked the Catesian
coordinate for the structure, but found no problem. Do you think if there exists some bugs in
the process of orbital decomposition? My version is WIEN2K_09.1.
Thanks again!
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-----原始邮件-----
发件人: "Gavin Abo" <gsabo at crimson.ua.edu>
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: Re: [Wien] "case.insp" to define band character for plotting
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
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