[Wannier] Query on kmesh

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Wed May 2 11:31:41 CEST 2012

On 2 May 2012, at 03:58, Ajit Vallabhaneni wrote:

> Prof Jonathan,
>              Thanks for your quick reply. I used the lattice parameters obtained after equilibration( as i mentioned earlier it worked for a coarse grid). I am attaching the output file with this for (iprint=4). 
>              I am confused about your concern on k-points. Are you referring to the units of k-points or just the decimal places? 

In both cases I'm referring to the numerical precision - ie the number of decimal places. It's a bit like applying symmetry operations to a crystal. Unless the lattice (and atomic positions) are given precisely the symmetry operations will not hold to within the specified tolerances. This is usually trickiest in an hexagonal system.

 I created a stand-alone win file from your output, and using a 24 24 1 kmesh grid generated with the kmesh.pl script. That worked fine for me (win and wout posted directly to you). Although I did need to set search_shell=20. This was because the kmesh is much denser in the x,y plane and one has to look to the 18th shell to find bvectors in the z-direction.


Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/

More information about the Wannier mailing list