PDOS - plotting

[Hepsibahpriyadarshini C]

I am actually trying to obtain PDOS for Ag2O  Can somebody please explain

1) Is it possible to obtain the PDOS for the stoichiometric structure i.e Ag4O2 ?? Because when I started the PDOS-energy type calculations for 6 atoms the total energy that I observed was positive (which shouldn't be) whereas when I tried for 3 atoms i.e (Ag,O,Ag) and gave multiple unit cell 2x2x2 I obtained a negative value..

2) How to plot using the smeared.dat file

3) How to obtain a combined plot containing Ag and O

Regards

C. Hepsibah

[Fabian Ducry]

Hi,

Yes, it is certainly possible to calculate the PDOS for any number of atoms. I guess that you have a mistake in your input geometry and/or the SCF did not converge. But without your input files that's impossible to tell.

Fabian

[Hepsibahpriyadarshini C]

Hi,

I have attached my input and output files for your reference. Can you kindly let me know..

The total energy is too high!!

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[Fabian Ducry]

Your cell and atom coordinates do not match. Make sure to appropriately enlarge the cell when adding more atoms. I think you are putting the atoms of two unit cells into one. Therefore, the geometry is very unphysical and you get a positive energy.

If you have to turn CONNECTIVITY OFF that means that there is probably an error in your geometry.

Fabian

On Friday, 29 May 2020 15:40:49 UTC+2, Hepsibahpriyadarshini C wrote:

Hi,

I have attached my input and output files for your reference. Can you kindly let me know..

The total energy is too high!!

On Fri, May 29, 2020 at 6:57 PM Fabian Ducry <fabia...@gmail.com> wrote:

Hi,

Yes, it is certainly possible to calculate the PDOS for any number of atoms. I guess that you have a mistake in your input geometry and/or the SCF did not converge. But without your input files that's impossible to tell.

Fabian

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