[Wien] How to set the occupation number in Wien2k?

[Bin Shao]

Dear all,

I want to calculate an excited state of Er ion and need to set the
occupation number of f electron. Can we achieve it in Wien2k? Since the
orbital occupations are expressed into a spherical harmonics basis, can we
set them manually and do a constrained DFT calculation?

any comments will be appreciated and thank you in advance,

Best regards,

Bin Shao

-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1118 at gmail.com
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