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
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xinhuanwen
about AMIX BMIX
Last edited by xinhuanwen on Thu Jun 24, 2010 1:43 am, edited 1 time in total.
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forsdan
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about AMIX BMIX
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>
Cheers,
/Dan
<span class='smallblacktext'>[ Edited Thu Jun 24 2010, 11:18AM ]</span>
Last edited by forsdan on Thu Jun 24, 2010 9:17 am, edited 1 time in total.