Hi everyone! I'm doing some phonon calculations with espresso right now. The available pseudo potentials for the atoms in the material I'm interested in are of the US kind so I was thinking about how to get the correct LO/TO splitting. As a test I run a calculation with .epsil. true for BaTiO3 using US PP and got a quite good agreement for the effective charges with the litterature (Zhong, King-Smith and Vanderbilt 1993) .
Is that a coincidence given the information from http://www.pwscf.org/pseudo.html? Best, Adam Jacobsson, Diploma student The theoretical magnetism group Uppsala University _________________________________________________________________ Var sommaren f?r kort? H?r hittar du solen! http://resor.se.msn.com/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081219/94dc85a8/attachment.htm
