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Cell parameter for DOS of metal oxide cluster
Date: 2013/07/02 13:43
Name: sanjeev   <>

Dear all user,

I want to calculate the DOS for the metal oxide cluster (like AO, AO2, AO3, A2O, A2O2, A2O3 where A is the metal atom) for which there is no experimental data available. So I am facing problem how to choose the cell parameter. To solve this, I just pick the coordinate of the system (from ghemical) and make the openmx input without defining the cell parameter. Then again I use the cell parameter automatically generated by openmx, for the same cluster,and then I perform DOS calculations. But the results are not favorable. My problem is that how to choose the cell parameter for a cluster of fev atoms.

with regards
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Re: Cell parameter for DOS of metal oxide cluster ( No.1 )
Date: 2013/07/03 17:02
Name: T. Ozaki


The cell size determined by OpenMX automatically is the minimum cell size
which avoids hopping via basis functions. We have also electrostatic interaction
with images due to introduction of periodic boundary condition. If the interaction
largely modifies the electronic structure, one has to carefully check how the
electronic structure depends on the cell size by systematically changing the cell
size. This may happen for highly polar clusters, but can be almost neglected
for non-polar clusters in general.



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