The ABINIT Users Mailing List ( CLOSED )

["Xingjun Wang" <wang-5@imr.tohoku.ac.jp>]

Hello :
Recently, I try to calculate the STM image of Si(113) surface.
I checked  the help file which suggested that in order to get the STM image 
of surface,
one has to set positive pristm and  

"positive iscf 
occopt=7, with specification of tsmear 
nstep=1 
the tolwfr convergence criterion 
ionmov=0 (this is the default value) 
optdriver=0 (this is the default value) "

The question is that I just want to caculate the STM image of semiconductor 
surface.If so, did i also need to set occopt=7 with specification of tsmear?
because this option is only used for metal system. In case of Si(113) surface
, I have to set "occopt=7 and tsmear=0.02", I wonder wether it  is reliable 
and how to
calculate the STM image of semiconductor surface.Pls give me some advice.
Thanks in advance.
　

Best Regards
X Wang