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
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neo
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Time taken for scf cycle
Last edited by neo on Thu Sep 30, 2010 4:03 am, edited 1 time in total.
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admin
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Time taken for scf cycle
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.
SO needs to switch off all symmetry and uses complex arithmetics
threfore (ISYM =-1). you might now that this is much more time consuming.
Last edited by admin on Fri Oct 29, 2010 12:55 pm, edited 1 time in total.