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

2012-07-11 Thread guohuaihong 
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--
???: "Gavin Abo" 
: 2012?7?8? ???
???: "A Mailing list for WIEN2k users" 
??:
??: 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
433do 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
449enddo !ii1
450do 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&

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

2012-07-08 Thread 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
433do 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
449enddo !ii1
450do 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
471enddo !ii1
472do 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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[Wien] "case.insp" to define band character for plotting

2012-07-08 Thread 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
> 433do 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
> 449enddo !ii1
> 450do 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
> 472do 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
>
>
>