[Wien] (no subject)

Dear All please help me, i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error 0.161u 0.010s 0:07.86 2.1%  0+0k 0+0io 0pf+0w - continue with kgen or edit the BaAlSiH.inst file and rerun lstart (c/e) c -

Re: [Wien] (no subject)

12.11.2013 18:04, kalsoom Khan wrote: i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error - continue with dstart or execute kgen again or exit (c/e/x) kgen has executed, it is dstart which has a problem:

[Wien] Reg: Supercell calculation

Dear wien2k users and developers, I am working on Heusler alloys, i am trying to create the supercell then dope with some element. I created 2x2x2 supercell, then it is lowering the symmetry and changing the space group (giving the lattice type P, B..). Is it possible to be

[Wien] band in Hybrid functunal sumhfpara'

Dear Prof. Blaha I'm calculating the band structure by hybrid functional B3LYP. for polting band structure as discussed on page 53 of UG, we should run run_bandplothf_lapw -p which will takes about two weeks for a structure with 2 atoms.  I see,   lapw1 -band -p   hf -band -p   sumhfpara

Re: [Wien] ‘lapw2 -so’ hangs

Hi, Regarding my original problem, it has disappeared upon another “lapw0; lapw1; lapwso” cycle, only this time I first did a ‘clean’. I guess something must have been left in an inconsistent state from previous calculations in that directory, and ‘clean’ removed the offending file.

Re: [Wien] Reg: Supercell calculation

If I understood your question correctly then here is a suggestion. start with P, B or F according to it's symmetry and make each atom as inequivalent atoms. Suppose you have two Fe atoms in your supercell, present the two Fe as inequivalent atoms by writing Fe 1, Fe 2. In that case it can not