[Wien] Basic query like a beginner

Hello Wien community Previously I attacked directly on some complex calculations and got some errors. So I started from beginning and tried to reproduce the results given in UG for Ni and TiC. I am using lates version of Wien2k on Lenovo leptop 4GB ram ifort compiler. I fellowed strictly process

[Wien] EFG dependence on magnetic field

Dear user I am interested to check how electric field gradient behaves when external magnetic field is applied. My question is how can we apply magnetic field in wien2k? I remember in soc calculation my choose some magnetisation direction in case.inrob file. Is it magnetic field or what? Can we

Re: [Wien] Basic query like a beginner

See comments below: *For TiC* (I already posted this query few month ago and got a quick reply from Prof. Marks) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html Reply from Prom Marks was "You do not have a problem! The charge convergence is very sensitive to

Re: [Wien] EFG dependence on magnetic field

To apply external magnetic field Bext inside atomic sphere [1-3] and control its direction, see the section "Input for interaction with Bext (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 usersguide [4]. [1]

Re: [Wien] Basic query like a beginner

Thank you very much Prof Gavin Abo for nice explanation. Now, I got it. Bhamu On Fri, Sep 4, 2015 at 1:53 AM, Gavin Abo wrote: > See comments below: > > *For TiC* (I already posted this query few month ago and got a quick > reply from Prof. Marks) > >