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?
monoclinic optimization
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linglin
monoclinic optimization
Last edited by linglin on Tue Oct 28, 2008 1:30 am, edited 1 time in total.
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linglin
monoclinic optimization
Oh, I'm sorry. I made a mistake for calculation.
Last edited by linglin on Sat Nov 01, 2008 3:11 am, edited 1 time in total.