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[Michel Cote <Michel.Cote@umontreal.ca>]

Hello,

Since I cannot analyze your input file, you should really include it in your question to the forum, I can suggest to change the convergence factor. For band structure calculations starting from a well-converged density, it is better to use tolwfr and set it to a small value. If you use another convergence criterion, it might converge well the lower bands but not the upper bands.

Michel

Le 07-07-09 à 17:04, hbao@purdue.edu a écrit :

Dear all,

I am using abinit to calculate band structure of anatase TiO2. The band gap is good and trends is good too. However, the bands are not smooth curves. Instead, they are fluctuating, especially at higher energy levels. What might be the reason for that?

_____________________________________

Michel Cote

Departement de physique

Universite de Montreal

emai: Michel.Cote@umontreal.ca

web: http://www.phys.umontreal.ca/~michel_cote