[Wien] Dear W2k users,

Kim Kyoo kyoo at postech.ac.kr
Wed Jul 24 16:49:53 CEST 2013


Dear W2k users,
Sorry for previous mail. plz ignore it.

for hexagonal case, the crystal field splitting is grouped as
a1g,eg_pi,eg_sigma
but qtl splitting with L=2, qsplit=4 cannot split DOS well.

I put a new lines in transf.f
------------------------------------------------------------------------------------
if(L.eq.3) then
   if (nm.eq.5)then
.....
   endif
endif

!!KK
if ((L.eq.2).and(nm.eq.4))then
   T=0
   a=s2/s3/2.;b=1./s3
   T(-2,-2)=-a ; T(-2,-1)=-b ; T(-2, 1)=-b;  T(-2, 2)=a
   T(-1,-2)= a ; T(-1,-1)=-b ; T(-1, 1)= b;  T(-1, 2)=a
   T( 0,-2)=-b ; T( 0,-1)= a ; T( 0, 1)= a;  T( 0, 2)=b
   T( 1,-2)= b ; T( 1,-1)= a ; T( 1, 1)=-a;  T( 1, 2)=b
   T(2,0)=1.
endif
!=========================================

one can edit qtltext.f accordingly, something like a1g,eg,eg'
-- 
Kyoo Kim,
dept of Physics,
POSTECH, Pohang ,
Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130724/3cf780ce/attachment.htm>


More information about the Wien mailing list