[Pw_forum] Pseudopotentials for potassium chloride

glevita at units.it glevita at units.it
Mon Apr 27 15:12:22 CEST 2009

Dear PWSCF users,
I'd like to run a test-system with a KCl monolayer on a copper  
surface. In the PWSCF pseudopotential library it seems options are  
somewhat narrow, namely PZ or BLYP, and no ultrasoft pseudos which can  
match both elements.
I'd just like to know if someone else has ever used any ultrasoft  
approach for potassium chloride, with pseudos which are maybe not  
reported in the library.
If not, would you deem 80 ryd a relatively safe cutoff for either the  
BLYP and the PZ norm-conserving pseudos? Anyway I'll run some tests on  
both, to check which combination better suits my needs....
Thanks a lot,
  Giacomo Levita
(MPI Stuttgart- abt. Kern)

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