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 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070112/1bff6e10/attachment.htm
