monoclinic optimization
Posted: Tue Oct 28, 2008 1:30 am
I guess the monoclinic optimization is very painful.
I set EDIFF=1E-6 and EDIFFG=-1E-2
The result is reasonable for volume and a,b,c.
But I calculate the Beta angle and find it is about 15% smaller than the experimental data.
By the way I trid IBRION=1 and 2 both, and set ISMEAR=0 SIGMA=0.3.
How to improve the result?
I set EDIFF=1E-6 and EDIFFG=-1E-2
The result is reasonable for volume and a,b,c.
But I calculate the Beta angle and find it is about 15% smaller than the experimental data.
By the way I trid IBRION=1 and 2 both, and set ISMEAR=0 SIGMA=0.3.
How to improve the result?