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
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non-neutral solid calculation
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luke419
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non-neutral solid calculation
Last edited by luke419 on Sun Jul 15, 2012 11:13 am, edited 1 time in total.
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olson139
non-neutral solid calculation
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
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
Last edited by olson139 on Fri Jul 20, 2012 1:13 am, edited 1 time in total.