[Wien] creating a slab

prasad jayasena prasad.j86 at yahoo.com
Wed Aug 1 20:02:16 CEST 2018


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
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180801/c2040e39/attachment.html>


More information about the Wien mailing list