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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