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-boun...@zeus.theochem.tuwien.ac.at> en nombre de prasad jayasena <prasad....@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 <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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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