[Wien] (no subject)

[sudha sankaran]

Dear Prof. Blaha/Wien2k users,
Iam working on wurzite CdSe system with Mn doping. non-spin polarised 
calculation (32 atom) 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?  Any thing to be changes in the 
  .inst file since Mn is also present in the supercell. Nothing is said in 
UG as well as in mailist.
Regards
Sudha Sankaran,
IIT Delhi
India

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