[Pw_forum] phonon

Hi I've calculated the phonon distribution, But at a point other than the gama point is negative frequency !! What is the reason? and What to do? thanks ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] QHA(with SOC)

Hi I've calculated the thermodynamic properties, But in the case of spin-orbit, column of F_vibration and E_internal are empty and NAN written, whilst column of spesific heat is calculated. What caused this? masoud alavi ___ Pw_forum mailing list

[Pw_forum] QHA

Hi I've calculated the thermodynamic properties, But in the case of spin-orbit, column of F_vibration and E_internal are empty and NAN written, whilst column of spesific heat is calculated. What caused this? masoud alavi plz help me ___ Pw_forum mailing

[Pw_forum] pp.x

Hi dear all I want to calculation total valence charge density of my composition withe pp.x code, for a typical plane and special direction and special state, For example: The total valence charge density without including d band for the X state, in the plane(1 -1 0) and along the<1 1 1>

[Pw_forum] Fwd: phononi

Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached information and image. please help me -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] phononi

Hi, dear all I did run the phonon, and there is the problem in result. the part of optic is unusual. Image've attached it. please help me -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] phonon calculation

Hi I am trying to do phonon calculation in the case of noncolin=.true. and lspin=.true. I have some problems with fildyn. They are in .xml format. Thanks fot your help, masoud alavi Shahid Chamran University of Ahvaz -- next part -- An HTML attachment was scrubbed... URL: