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
<gs...@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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