[SIESTA-L] negative PDOS

Dear siesta users, Has any one encountered the problem of negative value of projected DOS which is calculated with the mprop utility? It seems quite unreasonable for me, any ideas how this come out? Best regards, Bing

Re: [SIESTA-L] negative PDOS

Thanks for the post...I have also encountered the same problem...Still I don't understand what is the reason for this unreasonable PDOS... On Sun, Apr 12, 2015 at 1:01 PM, BingHuang wrote: > Dear siesta users, > > Has any one encountered the problem of negative value of projected DOS > which is

Re: [SIESTA-L] negative PDOS

This is a well known "problem", but has not to do with SIESTA. It has to do with the physical meaning of the decomposition of DOS to PDOS. If you decompose to orbitals with different orientation you may probably not have those "problems". Zacharias Fthenakis > Dear siesta users, > Has any one enc

RE: [SIESTA-L] negative PDOS

Dear Fthenakis, Thanks for your quick reply. The negative PDOS DOES happen even when the angular channel is "s", which is certainly orientation independent. How to explain this then? Yet I've never encountered the same problem if I were tusing VASP or DACAPO (both are plane-wave based packages) (

Re: [SIESTA-L] negative PDOS

Can you provide us any reference.. On Sun, Apr 12, 2015 at 1:23 PM, wrote: > This is a well known "problem", but has not to do with SIESTA. It has to > do with the physical meaning of the decomposition of DOS to PDOS. If you > decompose to orbitals with different orientation you may probably not

Re: [SIESTA-L] negative PDOS

I got the negative values of the PDOS while using double zeta polarized basis set implemented within the SIESTA...Are these basis sets non-orthogonal? On Sun, Apr 12, 2015 at 1:40 PM, Emilio Artacho wrote: > The mentioned well-known problem is related with > the use of non-orthogonal basis sets.

Re: [SIESTA-L] negative PDOS

The mentioned well-known problem is related with the use of non-orthogonal basis sets. For orthogonal ones the PDOS is definite positive, which is what people expect. But for non-orthogonal ones that is not the case (although negatve values tend to be small since the diagonal bit dominates and tha

Re: [SIESTA-L] negative PDOS

I fully agree with Emilio. The fact that you find negative PDOS even for s orbitals has to do with the interactions between those s-orbitals with the orbitals of the other atoms, which might give small negative contributions. If you select different orientations of the atoms, you may have different

Re: [SIESTA-L] negative PDOS

In this situation my question is suppose I have obtained negative PDOS for a particular structure. If I will give this values in the manuscript and send to any journal for publication and if the referee will ask about this then what should I do? On Sun, Apr 12, 2015 at 3:05 PM, wrote: > I fully

[SIESTA-L] Fused quartz Structure

Hi all. I want to generate amorphous SiO2 (fused quartz) structure for my simulation. I searched it in materials studio but could not find it. any suggestions from your side? Younas Khan

[SIESTA-L] HSE functional for energy/optimization calculations

Dear all, Recently, I have come across a thesis by Dr. Mikko Hakala, where it is mentioned that HSE is implemented in SIESTA. May I know, how to use it within siesta-3.2 (or any other version) for the energy/optimization calculations. Thanking for your help, Sincerely, Sharma. **