[Pw_forum] PAW potential for Uranium

Hello QE users, Can any one please share PAW potential for Uranium as it is not available in the QE potential list. Thanks in advance Partha Ghosh B.A.R.C. INDIA -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/

[Pw_forum] pseudo potential for Yb and U

Hello QE users, I need PAW potential (for QE use) for Yb and U in my calculation. If any one is having please shear with me. Can any one please give references for some documents containing making of PAW pp using QE for these kind of high Z elements which contains spin-orbit coupling. With warm re

[Pw_forum] Quarry about special k-point

Dear QE users, I am interested in plotting phonon dispersion curve of a crystal having space group Cmcm (63) [orthorhombic base centred structure with b>c>a]. For that I took some of the special k-points from the website : http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list (for b>a). I want

[Pw_forum] Phonon_quarry

Dear all, I want to do phonon calculations using PWSCF. How to calculate phonon dispersion curve using ph.x that I know ,but I want to displace a particular atom in a particular direction with adjustable displacement. I want to know is it possible to control ?? P S Ghosh --

[Pw_forum] negative frequency

Dear all, I am trying to do phonon calculation of bcc-Zr from (0,0,0) to (1,1,1) in q-space.But I am getting negative frequencies in several q-points, also my curve is very different from experimental one. I optimized the system w.r.t ecutwf, ecutrho ,conv_thr, k-point sampling .I also

[Pw_forum] negative frequency

Dear all, Thank you xirainbow and Michael J. Mehlfor for your reply & suggestion . I was trying to calculate longitudinal phonon dispersion of Zr along [111] direction. I wanted to validate my calculation with experimental results for bcc-Zr (not hcp) given in the paper