[wien] fermi energy problem

Zhou Taojun tjzhou at bohr.physics.hku.hk
Thu Oct 6 08:12:05 CEST 2005


Dear Wien users,

I use wien2k to calculate aluminium. When I checked the fermi level, I 
found there are several k points with six enegy levels below the fermi 
enegy. As I known, including semicore 2p, there should be five enegy 
levels, three 2p shells, one 3s shell and sometimes one 3p shell. Please 
help me find what happened there.

The lattice parameter of aluminium I used is 7.65 AU, crystall structure 
is face center.  And the other input data is the default output from init 
script with k mesh 20x20x20. I use the command "run_lapw -cc 0.0001 " to 
process the scf. After the charge of SCF converges, the fermi energy is 
chosen from the Al.scf file, as the last one according to the ":FER" grep.

If you get any idea for that please let me know, Thank you very much.

Sincerely,
Zhou Taojun


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