Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Thanks Gavin. Its working now :) On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo wrote: > I didn't look too much into it, but it looks like your atomic positions in > are in origin 1 setting: > > Ti 0 0 0 > O 0 0 0.20806 > > I believe WIEN2k needs you to give them in the origin

Re: [Wien] dftd3 in wien2k_14

When you execute "x dftd3", what is written in the file zrs2.scfdftd3? On Friday 2016-12-30 15:21, Guangqian Ding wrote: Date: Fri, 30 Dec 2016 15:21:06 From: Guangqian Ding Reply-To: A Mailing list for WIEN2k users To:

[Wien] dftd3 in wien2k_14

I am running wien version 14 on a machine of type DELL with operating system Fedora, fortran compiler 2013 and math libraries mkl The purpose of my calculations is to test the dftd3 bandstructure dispersive correction in Wien2k. According to the userguide, I download and compile the dftd3

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Dear wien2k users, So far I have seen many papers for structural parameters of *anatase* TiO2, but all are giving the same error as described in earlier mail. In this regard, can anybody send the proper structural parameters for *anatase TiO2*. Looking forward to positive