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about AMIX BMIX
Posted: Thu Jun 24, 2010 1:43 am
by xinhuanwen
I have two systems A and B.I want to know the changes of the energy between the two systems.
but I have set for A :AMIX and BMIX default
for B :AMIX=0.2 BMIX=0.0001
i want to know ,it is OK?
about AMIX BMIX
Posted: Thu Jun 24, 2010 9:17 am
by forsdan
The mixing tags (AMIX, BMIX, AMIX_MAG, BMIX_MAG) determines the density mixing between each electronic step. If your two settings reach electronic convergence the energies will be identical to the precision (EDIFF) you have specified. Caution should however be made if you are running spin-polarized calculations, since the mixing tags may effect which magnetic state you converge to (provided that there are several local minimas). But as long as you converge to the same magnetic state the energy will be the same.
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Thu Jun 24 2010, 11:18AM ]</span>