[Wien] Fermi energy

[Igor Djerdj]

Dear all,
I am calculating band structure of Nd(OH)3 using LDA+U spinpolarized calculation with spin-orbit. U is calculated for Nd 4f electrons according to Novak s prescription. My question is why the Fermi energy is not put on the top of valence band, since the system is insulator and I expect it.
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5

Bandranges (emin - emax):

:BAND : 56 0.010204 0.040840

:BAND : 57 0.021175 0.042021

:BAND : 58 0.021175 0.045710

:BAND : 59 0.031658 0.067796

:BAND : 60 0.035381 0.067796

:BAND : 61 0.043425 0.090945

:BAND : 62 0.055271 0.091609

:BAND : 63 0.055712 0.107653

:BAND : 64 0.073364 0.110813

:BAND : 65 0.091037 0.127724

:BAND : 66 0.101015 0.131476

:BAND : 67 0.116731 0.143803

:BAND : 68 0.124911 0.161086

:BAND : 69 0.136423 0.162638

:BAND : 70 0.136423 0.163338

:BAND : 71 0.425070 0.429473

Energy to separate low and high energystates: -0.22749



:NOE : NUMBER OF ELECTRONS = 64.000

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.10625

According to the calculation highest occupied band is 66, but it should be 70. How to overcome such problem, i.e. how to adjust FE to be on the top of VB?

Regards,

Igor

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