[Pw_forum] What is the total energy content of a compound?
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)?
Bhavnagar University Bhavnagar 364002 Gujarat India.
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