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: binshao1...@gmail.com
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