Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 and then to add 30 bohr vacuum to the y-axis direction.
In the second method, by using METADISE code, I can create a surface along 010 and then the supercell based on that and add the vacuum. I felt that VESTA method is easy to do. But I am bit hesitated if I am has a wrong structure with VESTA (missing symmetry or anything). Can someone please let me know, if you know, which is the correct way? or what is wrong with VESTA method? I am waiting for your answer to continue my calculation Thank you for your valuable comments Daya
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