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Time taken for scf cycle

Posted: Thu Sep 30, 2010 4:03 am
by neo
hi
i am including spin-orbit coupling in my calculations and the time taken to complete the scf cycle is around 20 times than normal scf. why it's so if somebody know than please do reply.

ashutosh

Time taken for scf cycle

Posted: Fri Oct 29, 2010 12:55 pm
by admin
please consider the following:
SO needs to switch off all symmetry and uses complex arithmetics
threfore (ISYM =-1). you might now that this is much more time consuming.