[Wien] Inaccurate Tetra integration

[Peter Blaha]

I would not use TETRA for a 2D BZ (a mesh with "1"). The 3D tetrahedra 
collapse to triangles and this leads to degeneracy and problems.

Am 01.11.2016 um 13:50 schrieb Laurence Marks:
> I am continually running in to unacceptably large errors in the TETRA
> integration, e.g.
>
> RESULT OF INTEGRATION: 2856.04291; SHOULD BE: 2856.00000
>
> It is a large cell of  63.8 x  7.98 x 127.43, pmm with a shifted 2x8x1 mesh.
>
> I am using TETRA    0.0001 which for a bit seemed to help with MSR1a,
> but the problem has reappeared with MSR1 (-it noHinv). I will shortly
> test using the standard Tetrahedron method (100). I don't want to
> shift to TEMPS unless I really have to (for convergence reasons).
>
> IMHO this is a "bug" somewhere. I would appreciate any comments on
> work arounds as I don't want to go bug hunting today.
>

-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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