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
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