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Hi,

I am relaxing a big system and I have problem at how to get best electronic convergence?

This is my original INCAR file:
------------------------------------------
SYSTEM = Cu

ISTART = 0
EDIFF = 0.0001
EDIFFG = -0.01
LREAL = AUTO
PREC = ACCURATE


ENCUT = 500
ENAUG = 2000
NELM = 200

NSW = 200
IBRION = 2

ISMEAR = 0
SIGMA = 0.2

LWAVE = .FALSE.
LCHARG = .FALSE.

ALGO = FAST

#For optB88-vdW
GGA = BO
PARAM1 = 0.1833333333333333333
PARAM2 = 0.2200000000
LUSE_VDW = .TRUE.
AGGAC = 0.0000
-------------------------------------------
I tried different mixing tags: AMIX=0.05, AMIX=0.1, MAXMIX and AMIX=0.2 with BMIX=0.0001. However it does not go well. At the best situation, it goes for some electronic iterations within ionic iterations well but then it can not converge for subseqent one and it exceeds the 200 as I have identified in my INCAR.

Is there any other way to best relax my structure while its ionic and electronic iteartions are going well?


Thanks,
Zahra

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