problem in phonon spectrum

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

Moderators: mverstra, joaocarloscabreu

Locked
kanagaraj
Posts: 7
Joined: Thu Jun 02, 2011 9:37 am

problem in phonon spectrum

Post by kanagaraj » Tue Jul 05, 2011 6:51 am

Hi All
I am new to Abinit. I am doing phonon calculations for the Cl based system. Based on the input file given in tutorial, i modified for my system. I encountered the error like this.
occeig : ERROR -
In a non-metallic case (occopt<3), for a RF calculation,
if the eigenvalues are degenerate, the occupation numbers must also be degenerate.
However, the following pair of states gave :
k -state, band number 25, occ= 2.000000E+00, eigenvalue= 2.731104E-01,
kq-state, band number 26, occ= 0.000000E+00, eigenvalue= 2.731104E-01.
Action : change occopt, consistently, in GS and RF calculations.

i am doing calculations with occopt 1 only. How can i rectify this error.please anyone can give some suggestions to me or send me some related phonon spectrum input files.

Thanks
C.KANAGARAJ

Locked