I am able to do the calculations after considering your suggestion. Thank You very much Regards Asif
On Wed, Nov 24, 2021 at 8:11 PM Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > I do not know about wanniertools. > > However, I do not see any advantage of using a slab with 600 atom > thickness. This is a complete overkill, in particular when you use > inaccurate positions. > > 0.33333300 is NOT 1/3 ! > > I do not know how you generated the struct file, but usually all > WIEN2k-tools recommend/ask about coordinates close to 1/3, .... > > After fixing the positions, I'd use x supercell and generate a slab > with eg. 5-7 triple-layers + vacuum. This is an easy calculation with just > 15 atoms/cell and when you use eg. "fat bands" it is easy to identify > surface states. > > PS: Wien2k will always restore to highest symmetry. When you don't want > this, "label" the two Te atoms as Te1 and 2. Then the symmetry programs > will not change their position/multiplicity. > Am 24.11.2021 um 06:53 schrieb Asif Ali: > > Dear all, > > I am running wien2k + wannier90 + wanniertools to calculate the surface > state spectrum of NiTe2 as shown in ref. [Fig. 4(c) of *Chem. Mater.* 2018, > 30, 14, 4823–4830]. > I did the following - > 1. DFT+SO calculation with NiTe2.struct > 2. Wannierization with wannier90 -> match with wien2k bands > 3. Prepared input for wanniertools > > However, I run into one problem where wanniertools generates an incorrect > slab (one end is Ni terminated and another is Te, POSCAR-slab). To resolve > this, I shifted atoms in the struct file (NiTe2_shited.struct), but the > initialization in wien2k brings me back to the original structure. I have > checked many articles using wien2k with wanniertools to do such > calculations. I am still not able to resolve the problem. > I would be grateful if I can get any help from wien2k developers and > users. > For reference I am attaching the structure files. > Sincerely > Asif > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > -- > ----------------------------------------------------------------------- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > ------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > 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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