[Wien] k-mesh

[Peter Blaha]

a) For an accurate DOS you MUST NOT use Gaussian braodening, but the 
tetrahedron method (standard mode in tetra).

b) What you showed below is just a diagnostic output, telling you, what 
to do, namely to increase NWX.
What happens if you increase NWX and recomupile/rerun ?

c) As far as I remember, there is a limit and we could not increase the 
mesh to arbitary numbers. I cannot remember where this limit is, but 
unless you can 100% convince me that it is necessary to use such huge 
k-meshes, I'll not look into this.


On 05/21/2015 08:30 AM, Yundi Quan wrote:
> Hi, in most cases, density of states can be generated by using Gaussian
> broadening as is implemented in WIEN2k. But I'm interested in the very
> fine details of the DOS at E_f. The parameter NWX in seems to be what
> limits the maximally number of k-points that can be generated. I tried
> to increase it to a higher value. However, I got the following
>
> "Redimension NWX in main.f (gt.   203015098 )"
>
> 203015098 seems to be 2^27.597 which is less than 2^32. Is there a way
> to increase the k-mesh size to say 400x400x400?
>
> Thanks a lot.
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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