[Wien] XANES from a converged solution obtained using HF
    shamik chakrabarti 
    shamik15041981 at gmail.com
       
    Tue Feb 14 15:31:08 CET 2023
    
    
  
Dear Wien2k users,
                     I have a converged solution obtained using HF. Now I
want to plot XANES. Is it right to calculate the same from the converge
solution obtained using HF? Also whether I need to put -hf at any stage as
required for DOS or band structure?
Looking forward to listen from you.
with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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