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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html