[Pw_forum] Shall we calculate some of the parameters by USPP and some other properties by norm conserving PP for same compound?

Sudha Priyanka sudhapriyanga24 at gmail.com
Fri Jan 12 13:25:20 CET 2018


Dear Experts,
   I did scf and other calculation by using USPP, but in epsilon
calculation (optical properties) I have no option but have to use only norm
conserving PP, Is this correct? Will it make any difference? Shall I
compare the calculated properties and parameters by using these different
pseudopotentials? For example, If I have calculated electronic properties
by USPP and optical properties by norm conserving PP, can I do
interpretation of these properties for the same compound?

With warm regards
Sudha Priyanka G
Assistant Professor,
Lady Doak College,
Madurai, Tamilnadu, India.
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