ABINIT Discussion Forums

Hello,

I notice that when I start a calculation that progresses slowly, for the first few SCF cycles, with each SCF cycle the amount of memory used increases. Is this due to the iteration history for the Pulay mixer getting longer (until it has 7 datasets)? Will decreasing npulayit lessen the memory load?

Thank you,
Mamikon

Hi,

it's possible that it's the pulayit - does the memory keep increasing or does it stabilize? It could also be a proper memory leak if not. I have not seen the npulayit to be an issue elsewhere, so I doubt it. Does abinit allocate much more than announced in the output file?


Matthieu