[Wien] creating a slab

[Gavin Abo]

Yes, or at least as far as I currently can tell, I believe support for 
CYZ lattices has not been implemented for "x supercell".

I haven't tried it, but my guess is that happens for example with any 
space group 38_Amm2 structures (generated by sgroup):

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17648.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15437.html

As I have seen but not tried, a solution to the problem may have been to 
convert the CYZ lattice to a primitive (P lattice) using makeprimitive 
before using "x supercell" or using instead makesupercell of the octave 
structeditor (section 9.29 on page 218 of the WIEN2k 18.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]):

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11050.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11115.html

On 8/1/2018 12:02 PM, prasad jayasena wrote:
> Dear Wien2k developers and users
>
> I need to create a slab of a lattice type CYZ (orthorombic) material 
> of 11 atoms for work function calculation. It has 3 layers in the unit 
> cell. I tried to follow the steps in the exercise sheet of last 
> workshop. 
> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Exercises.pdf
>
> But when I try to run  "x supercell" with the struct file of CYZ type 
> structure, the program terminated with the error below.
>
>  Fatal Error occured:
>  Unknown lattice type: CYZ
>
>  Program terminated.
>
>
> Does this mean this program does not support CYZ type structures? Then 
> how to proceed with my structure?
> I could complete the example for MgO in the above pdf. Can someone 
> please advice me how to do this? I am using wien2k 17.1.
>
> Thank you
>
> Prasad
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