[Pw_forum] different PP give different result. why???

Ganjar Kurniawan zargan88 at yahoo.com
Wed Feb 5 11:03:34 CET 2014


Dear QE users


I am trying to compare the calculation of the Lithium bulk system which 
has BCC structure with lattice constant is 6.597 bohr using different 
pseudopotential between Li.pbe-s-rrkjus_psl.0.2.1.UPF and 
Li.pw91-n-van.UPF.

the calculation give the different results of total energy are -14.82521305 Ry and -1.82426227 Ry respectively...

The question is why this is happen??? anyone can to explain it???

any response very appreciated

Best regard

Ganjar Kurniawan S
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