No convergence with Pr
Posted: Tue Jan 10, 2006 3:19 pm
I have a problem converging the energy in my system, which contains Pr atoms.
I have tried all sorts of combinations of IALGO and mixing parameters ([AB]MIX, [AB]MIX_MAG, IMIX). While things seem well-behaved in the initial cycles, as soon as the charge is allowed to change the energies go crazy, often settling into an oscillatory cycle. Increasing NELMDL (and NELM) doesn't help.
For similar, Ce-containing systems I saw this kind of behaviour for restricted spin calculations, but allowing polarisation settled it all down nicely.
Does anyone have any ideas about other parameters to tweak, or other tricks to try?
I have tried all sorts of combinations of IALGO and mixing parameters ([AB]MIX, [AB]MIX_MAG, IMIX). While things seem well-behaved in the initial cycles, as soon as the charge is allowed to change the energies go crazy, often settling into an oscillatory cycle. Increasing NELMDL (and NELM) doesn't help.
For similar, Ce-containing systems I saw this kind of behaviour for restricted spin calculations, but allowing polarisation settled it all down nicely.
Does anyone have any ideas about other parameters to tweak, or other tricks to try?