[Wien] How to monitor a -hf calculation

Laurence Marks L-marks at northwestern.edu
Thu May 18 19:04:02 CEST 2017


I am running a -hf calculation, watching the energy change. I have a
suspicion that the case.vectorhfup_old is changing (hopefully
converging), but I don't see any good way to monitor this. Is there
something beyond the standard terms in case.scfm, case.scf2hf$updn ?

-- 
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


More information about the Wien mailing list