[Wien] engel vosko problem in lapw0

Michael Gurnett michael.gurnett at kau.se
Tue Oct 24 18:29:21 CEST 2006


I was trying to do a calculation using EV-GGA (25). However, where there
are no problems with regular GGA in lapw0, using option 25 causes memory
usage to go through the roof (uses up all memory 4Gb and all swap space)
bringing the system to a halt. What could be causing this. Using
standard GGA lapw0 uses a little under 1Gb. Is EV-GGA the problem


Michael 


More information about the Wien mailing list