Is this a metal, single element compound or an oxide (insulator)? If it is a compound probably none of the methods is right. Otherwise all are equally right or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda <[email protected]> wrote: > 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 > > > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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