[Wien] creating a slab

[prasad jayasena]

 Dear Prof.. Gavin Abo
Thank you for your valuable advice.
I will try this.
Prasad

    On Wednesday, August 1, 2018, 10:41:44 p.m. CST, Gavin Abo <gsabo at crimson.ua.edu> wrote:  
 
  
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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