[Pw_forum] Relaxation with Spin-Orbit Coupling

Julen Ibanez Azpiroz julen.azpiroz at gmail.com
Sun Aug 1 11:13:43 CEST 2010


You were right, the thallium PP was not totally smooth, one of its channels
had a small kink, even though it gave the correct lattice parameter. We
fixed it and now it works, the energy in the relaxed position of the slab is
the minimum, thank you very much for your help

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100801/dd01d188/attachment.html>

More information about the users mailing list