[Pw_forum] What is the total energy content of a compound?

r s romeda_8 at yahoo.com
Wed Nov 9 07:24:20 CET 2011


Dear PW Forum,
I try to calculate the total energy of a compound by two packages?
a) PWscf Code (Pseudopotential)     b) Wien2k Code (Full-Potential)
The values that obtained for the total energy are: 
PWscf:  - 5706.6313 eV/cell 
Wien2k:  - 45633.14 eV/Cell
Why are different amounts of this quantity (Total Energy)? 
 Thanks,
--
Romeda
Bhavnagar University Bhavnagar 364002 Gujarat India.
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