[Wien] [Wien2k] Fermi Energy in case.in1 file

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Thu Dec 10 10:19:41 CET 2009



My current system is having a space group no 194 
[SuddhasattwaGhosh] 
The SCF cycle converges for 12000 k-points with APW+lo with rkmax 8.00, 8,5,
9.00, 9.5 and 10.0 
The Fermi energy in the .scf2 file changes from 0.67 to 0.70 in case of
rkmax of 10.00 (Emax is 2.5) 
I guess rkmax is quite good as well as the number of k-points. 
Can anybody suggest if still I have to increase rkmax to improve the
accuracy 

Suddhasattwa Ghosh 




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