[Wien] FW: Suggestions on min_lapw

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Mon May 21 13:54:15 CEST 2012


 

Dear Dr. Marks, 

Thanks for the mail. This is what I am not able to accept this argument. The
default value of RMT=2.5 (for a d-block and an f-element) is chosen by
Wien2k itself. Even if I reduce to 2.00, it takes 2.50 only. Using RMT=2.50,
I have got a very smooth variation of energy-volume (from -10% to +10%) and
c/a vs energy (-10% to +10%). I cannot reduce the RMT as it has a problem in
x lstart. 

How can I reduce the RMT below 2.50? 

 

Can you please suggest Sir

 

Regards 

Suddhasattwa 

 

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