[Wien] setup of slab calculation

[Steven Homolya]

Torsten Andersen wrote:
>>
>> Q1) The .struct file has to have the coordinates specified as positive 
>> ratios of the unit cell parameters, i.e. they are relative to the unit 
>> cell parameters.  If I am doing the slab calculation, and I want to 
>> increase the amount of vacuum, that makes one of my cell parameters 
>> larger.  Does that mean I need to change the relative coordinates of 
>> the atoms by hand?  I could write something to do this, but is there 
>> some utility that does that allready?  Or, am I totally out to lunch 
>> on this?
> 
> 
> This is correct. I don't know of any existing programs for that. I do it 

The "supercell" script that comes with wien2k will do the job.

Steve