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non-neutral solid calculation

Posted: Sun Jul 15, 2012 11:13 am
by luke419
I'd like to calculate the system in which net charege is not zero.
I think that the running of this system without writing the total charge in INCAR will not give the correct result.

What should I do for it in INCAR?
Thanks for your help in advance.

Luke

<span class='smallblacktext'>[ Edited ]</span>

non-neutral solid calculation

Posted: Fri Jul 20, 2012 1:13 am
by olson139
What I have done in the past is run the system without any charge information, just a simple SCF iteration will do.

Look to the OUTCAR, and it will report how many electrons are used in the calculation. To charge the system, set NELECT= to higher or lower than the reported value to charge the system appropriately.

Don't forget to set the dipole approximations for this setup, since you might create a some kind of black hole if you infinitely replicate a charged cell
:)