DOS Projection in Bader Volumes (total charge problem)
Posted: Mon Apr 22, 2013 8:31 am
Hi,
I tried the Cu_Pt example of DOS projection in bader volume. I got a problem about the result.
That is: in priciple, the bader volume has no missing area which means the sum of bader volume is equal
to the total cell volume. So if we project the charge into the bader volume, the sum of the atomic charge
should be equal to the total charge of the sample, right ?
But from the calculation of the example, if we do a general DOS calculation without DOS projection in bader volume,
the total charge printed in the OUTCAR file is 39.009 e, while after projecting into the bader volume, the
total charge increased to 40.59 e. It does improved somehow, but it's still not close to the exact total charge which should be 43.0 e.
What's the reason of this? Anything wrong or i just misunderstood something?
Thanks for any help!
Min WU
ZheJiang University
I tried the Cu_Pt example of DOS projection in bader volume. I got a problem about the result.
That is: in priciple, the bader volume has no missing area which means the sum of bader volume is equal
to the total cell volume. So if we project the charge into the bader volume, the sum of the atomic charge
should be equal to the total charge of the sample, right ?
But from the calculation of the example, if we do a general DOS calculation without DOS projection in bader volume,
the total charge printed in the OUTCAR file is 39.009 e, while after projecting into the bader volume, the
total charge increased to 40.59 e. It does improved somehow, but it's still not close to the exact total charge which should be 43.0 e.
What's the reason of this? Anything wrong or i just misunderstood something?
Thanks for any help!
Min WU
ZheJiang University