ABINIT Discussion Forums

Hi all
I'm trying to calculate the phonon band of Ba(Ti1-xZrxO3) (x=0.125) with a 2x2x2 supercell structure using abinit 5.4.4p. During the non self-consistent calculation, an error occurs:
"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 160, occ= 2.000000E+00, eigenvalue= 2.993290E+00,
kq-state, band number 161, occ= 0.000000E+00, eigenvalue= 2.993290E+00.
Action : change occopt, consistently, in GS and RF calculations."
I've tried to change the default nband value (nband=165) to the fully occupied value nband=160 but the convergence of tolwfr is very slow. Is there any solution to this problem? Thank you very much!
Regards

(1) Switch to metallic occupation with small tsmear

(2) Use nbdbuf to speed the convergence of tolwfr

(3) Update to the latest Abinit, which improves a lot on speed according to my experiences

Sincerely,
Guangfu Luo