[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