[Wien] Reg: error in supercell calculation

Dear Prof. Peter Blaha WIEN2k Users, I am doing supercell calculations for the orthorhombic system of ABC3 type with space group cmmm (65). I created supercell of 2x1x1, (A-2, B-2, C-6 elements created) i removed one element (B1) in order to create vacancy and i replaced

Re: [Wien] Reg: error in supercell calculation

sgroup(16:17:52) warning: No literal name specified for atom 2. Using Z value as identifier. The warning suggests that in StructGen, the first box next to Atom 1 (or 2) is likely empty, when it should contain the name of the atom. lstart(16:18:48) SELECT XCPOT:

Re: [Wien] Reg: error in supercell calculation

Dear Stefaan sir, Thank you sir for your reply. I accepted the new nn, spacegroup files, i did instgen_lapw and i accepted the new case.inst file after initialization but still I am getting same error. Thanking you Regards G.Shwetha ___ Wien mailing

Re: [Wien] Reg: error in supercell calculation

Dear Gavin Abo sir, Thank you for your reply sir, i just want to create vacancy so i removed the atom next to the atom2. Is it correct procedure sir, is there any other way. Thanking you Regards G.Shwetha ___ Wien mailing list

[Wien] mbjlda approximation and experimental lattice constant

Dear WIEN2k experts I want to use the mbjlda approximation to obtain the band structure of a semiconductor compound, but I don’t know how I can choose the lattice constant. when I studied some articles about this compound, I found that the experimental lattice constant is chosen when the mbjlda