[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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