I have read what the manual has to say on mixing tags. We are supposed to grep for GAMMA in OUTCAR and adjust AMIX or BMIX to make the value close to 1. My question is: do we try to make the initial or final value of GAMMA close to 1? I often have runs where GAMMA begins near 0.2 and slowly rises. Should we set AMIX and BMIX to try to make this initial value close to 1? Or, if we do not get convergence, should we try to make the GAMMA value at the last step close to 1?
Many thanks.
optimal mixing tag values
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tholme
optimal mixing tag values
Last edited by tholme on Thu Aug 27, 2009 4:19 pm, edited 1 time in total.
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optimal mixing tag values
this depends whether you re-start the run completely (use the initial GAMMA) or whether you continue from the last step (CONTCAR,WAVECAR,..., final Gamma) )
Last edited by admin on Mon Oct 12, 2009 2:06 pm, edited 1 time in total.