cannot perform LMONO and LDIPOL corrections simultaneously

[NathanPinney]

I'm trying to use the monopole and dipole correction functionality on some cluster calculations (isolated cluster in large cubic vacuum box). I am unable to get both the LMONO and LDIPOL correction tags to function simultaneously. If I specify in the INCAR:

Code: Select all

LMONO?=?T
LDIPOL?=?T
IDIPOL?=?4

the OUTCAR file will show that the calculation has reset LDIPOL to "F". If I remove the LMONO tag from the INCAR, all else kept constant, the calculation will allow LDIPOL to be set to T and will calculate the correction. I have tried rearranging the order of the tags in the INCAR (e.g. dipole tags before monopole) and the same behavior is observed.

Is this proper operation? Is there some reason why both corrections should not be performed simultaneously?

PS: I'm running on 4 cores with Vasp5.2.

[tlchan]

LMONO is to correct the electrostatic potential for a charged molecule, while LDIPOL is for a charged slab. I believe you should not apply both corrections at the same time.