Basis set problem

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Tian

Basis set problem

#1 Post by Tian » Thu Sep 06, 2007 3:34 am

Dear Vaspers,
I am doing 1D polymer calculations. I am wondering if the size of the box (unit cell) can affect the basis set size for the same ENCUT. For example, the two boxes are 10*10*3 and 20*20*3, the ENCUT are both 400eV. Dose it mean the basis set is more complete for the later than the former.

The reason I ask is that my system is a kind of charged polymer with helical geometry, and I want to optimized the geometry to get the helical pitch. When I changed the size the box, I got different very different pitch values. Also, I noticed that the optimized helical pitch is highly dependent on the ENCUT I used.

Thank you!!
Last edited by Tian on Thu Sep 06, 2007 3:34 am, edited 1 time in total.

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Basis set problem

#2 Post by admin » Wed Sep 12, 2007 1:00 pm

for a fully covberged basis set, it should not affect the results if you increase the unit cell size further.
--) please be aware of the effects when you charge a periodically repeated polymer!
Last edited by admin on Wed Sep 12, 2007 1:00 pm, edited 1 time in total.

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