[QE-users] GHz calculation with QE

Dear all, Is it possible to calculate the real and imaginary part of the dielectric function in the GHz region with DFT? Can these calculations be done with QE code? Or does it require a special or complimentary approximation and method? Best regards, Mahdi ___

[Pw_forum] Bader Analysis - Critic2

different "nr" I found out different atomic charge. even with a Dense grid around 429697 G-vectors, the charge does not get converged (Ba = 59.7). Please if somebody has a clue about this let me know. *Mahdi FaghihNasiri* Department of Physics Shahrood University of Technology Shah

[Pw_forum] How to set up the orientation of electrons in valence orbitals

Dear all, I have a question about the orientation of electron in outer orbitals. how can we set up the orientation of electrons in valence orbitals in Quantum ESPRESSO? any advice and suggestions will be greatly appreciated. *Mahdi FaghihNasiri* Department of Physics Shahrood University of

[Pw_forum] Kind of Stress tensor

s are appreciated. Sincerely Mahdi *Mahdi FaghihNasiri* Department of Physics Shahrood University of Technology Shahrood, Iran ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Kind of Stress tensor

erely Mahdi *Mahdi FaghihNasiri* Department of Physics Shahrood University of Technology Shahrood, Iran ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum