?????? ???WIEN2k????????????????????????????B????p?????px, py?pz????????????
1??????????? 2?px, py?pz????projected????????PAS?????????local rotation matrix?global coordinate system???? 3???????????????????????case.inq? ??? ?? -----????----- ???: guohuaihong <hhguo at imr.ac.cn> ????: 2012?7?8? ??? ???: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> ??: ??: [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  ! ; 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/13cd898f/attachment.htm>