Hi all,
I have a polar surface slab for metal oxide separated by vacuum. The slab is geometrically optimized using high precision. Using the optimized structure, I did a static calculation with dipole correction, and the scf process did not converge. I modified the mixing parameter for Pulay mixing but it didn't help. Other mixing scheme didn't help either. Any idea? Thanks.
My incar reads:
ISMEAR = 0
SIGMA = 0.05
NPAR = 8
LREAL= Auto
PREC= HIGH
ENCUT = 500
NELMIN = 8
IMIX = 4 # Pulay mixing
AMIX = 0.2 # tried 0.05, 0.1, 0.4, 0.6 and 0.8, none converged
NSW = 0
IBRION = 2
EDIFFG = -0.005
IDIPOL= 3
LDIPOL= .TRUE.
scf not converge when using dipole correction in polar slab
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mindflying
scf not converge when using dipole correction in polar slab
Last edited by mindflying on Mon May 20, 2013 7:36 am, edited 1 time in total.
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support_vasp
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Re: scf not converge when using dipole correction in polar slab
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