[Wien] (no subject)

[sudha sankaran]

Dear Prof. Blaha/Wien2k users,
Iam working on wurzite CdSe system with Mn doping. non-spin polarised 
calculation went on smoothly, but for spin plolarised calculation (with 32 
atom supercell of CdSe doped with Mn, 1 k point), i did
runsp_lapw -cc 0.0001, which resulted in energy convergence(0.0001) in 15 
cycles, but fermi energy i obtained is as shown below
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18194
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18195
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18195
spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
But the fermi energy has to be unique. Where have i gone wrong? Iam using 
wien2k_05 version, mkl8.0.1, fortran compiler 9.0.
For unit cell calculation with spin polarised (CdSe)calculation i get the 
fermi energy same.
How can i solve the above mentioned problem? Nothing is said in UG as well 
as in mailist.
Regards
Sudha Sankaran,
IIT Delhi
India

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