[Wien] Inaccurate Tetra integration

Laurence Marks L-marks at northwestern.edu
Tue Nov 1 13:50:37 CET 2016


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.

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


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