Re: [Wien] Inaccurate Tetra integration

[Laurence Marks]

So...no fix (sigh)?

No integration should go so badly wrong

On Tue, Nov 1, 2016 at 7:58 AM, Peter Blaha
 wrote:
> 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: 2856.0
>>
>> It is a large cell of  63.8 x  7.98 x 127.43, pmm with a shifted 2x8x1 mesh.
>>
>> I am using TETRA0.0001 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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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
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Re: [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: 2856.0

It is a large cell of  63.8 x  7.98 x 127.43, pmm with a shifted 2x8x1 mesh.

I am using TETRA0.0001 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.



--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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