Dear All I want to calculate Phonon Phonon interaction on Ti bcc structure by d3.x but it has been employed by norm conserving pseudopotential only. This pseudopotential is not available In pwscf website. I found it (NC-pbe- with 4 valance electron) on FHI website and convert it to UPF format. I tested the pseudopotential but i realized that structural properties is completely wrong. As far as my understanding Ti properties is quite sensitive to number of valence electrons and i checked pseudopotential (van pbe 12 z electron) with 12 valance electrons and the results are reasonable. Kindly, let me to have Ti pseudopotential (Norm Conserving, pbe, with 12 valance electron) if you have it. Thank you very much in advance.
Best wishes Rostam Golesorkhtabar -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/7401dc1f/attachment.htm
