[Wien] creating a slab

[delamora]

CYZ lattices may not be implemented, but I think that CXY are, so what you can do is shift

Y => X

Z => Y

in the struct file

and you will be able to use "supercell"


________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de prasad jayasena <prasad.j86 at yahoo.com>
Enviado: jueves, 2 de agosto de 2018 11:51 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] creating a slab

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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