[Pw_forum] Ba ultrasoft psp

Jess Kondor jess.kondor at gmail.com
Fri Jan 12 18:16:08 CET 2007


 Hello everyone,

 Does anybody have a good Ba ultrasoft pseudopotential in LDA approximation?
I generated one from vanderbilt library, but I feel did something wrong -
using it together with Ti and O from pwscf web-site on simple test I cannot
get convergence more than 1.d-10 (moreover, on the last scf steps warning
'some eigenvalues do not converge' appears' - not a good sign according
manual).

 Regards,
   JK
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