Hi there
I would like to calculate the adsorption of a charged species on the TiO2 surface. Before running the adsorption calculation, I have tested the calculation for the electron affinity of Iodine. I used both IDILPOL=3 and LDIPOL=.TRUE. for I- (8 electrons). For a cubic cell (10X10X10), I have obtained an excellent electron affinity value (3.05 eV). But whenever I use other than cubic cell, I obtained higher electron affinity value. Since my surface slab is not cubic and I can't make it cubic, I guess its difficult to trust the number for a (13X12X22) cell calculation.
Any idea to solve this problem will be highly appreciated.
Thanks
CHARGED CELL CALCULATION
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asaduzza
CHARGED CELL CALCULATION
Last edited by asaduzza on Thu Dec 18, 2008 8:03 pm, edited 1 time in total.
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admin
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CHARGED CELL CALCULATION
please read the manual: all multipole corrections only work properly for cubic cells.
Last edited by admin on Thu Jan 08, 2009 1:22 pm, edited 1 time in total.