The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear X Wang,

When you use prtstm, the tsmear is needed to smear the filtering window
for the selection of states above or below, the Fermi energy, but NOT
to describe the occupation of the states. So, if you follow the recipe
given in the description of the prtstm variable, you will do a correct
calculation for an insulator.

Xavier

Xingjun Wang wrote:
> 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
> 
> 
> 
> 
>