[SIESTA-L] Energy decomposition

Dear SIESTA users, I work with SIESTA since a few months ago. I would like to know the meaning of the diferents terms in the decomposition of energy. I guess the meaning of some of then siesta: Program's energy decomposition (eV): siesta: Eions = 3998.756512 (coulomb interaction?) siesta: Ena

Re: [SIESTA-L] Polymers and Bandstructure

Thanks a lot of, Marcos > Gregorio, > > There should be literature on molecular crystals of conjugated > polymers. I remember a PRL by, if I am not mistaken, by Marilia J. > Caldas and Elisa Molinari where they calculate the influence of > excitonic effects in the spectra of molecular crystals of

Re: [SIESTA-L] Polymers and Bandstructure

Gregorio, There should be literature on molecular crystals of conjugated polymers. I remember a PRL by, if I am not mistaken, by Marilia J. Caldas and Elisa Molinari where they calculate the influence of excitonic effects in the spectra of molecular crystals of PPV - perhaps in the herringbone sta

Re: [SIESTA-L] Polymers and Bandstructure

Hi I think the smaller band gap is an issue of DFT that would always be pronounced in the computations aside from the structure. Thanks Ahmed Huzayyin PhD Candidate ECE Department University of Toronto From: "gjgar...@ujaen.es" To: siesta-l@uam.es Sent: Mon

Re: [SIESTA-L] Polymers and Bandstructure

Sorry. I forgot to write my question. Someone can help me? Thanks > Hi all > I am working with conjugated polymers. I have calculated their band > structure of two differents ways. I calculated the band structure for 3D > crystal and for isolated polymer chain (infinite) too. > Conjugated pol

[SIESTA-L] Polymers and Bandstructure

Hi all I am working with conjugated polymers. I have calculated their band structure of two differents ways. I calculated the band structure for 3D crystal and for isolated polymer chain (infinite) too. Conjugated polymers carry the charge by hopping between adjacents chains. I think calculate band

[SIESTA-L] how to calculate the band structure?

Hi, everyone, When we do the sponon frequence, the bandlines should be block. but how to do it. Is there somebody that can give me som clue? Thank you very much Yours, Fenhong

Re: [SIESTA-L] Re: energy of supercell

When reporting the "total energy", VASP has subtracted the energies of the atoms in their isolated, ground states. But SIESTA does not do this subtraction. For example, if you calculate the total energy of an isolated H atom, whose total energy is known (-13.6 eV), with VASP you probably get an sma

[SIESTA-L] simulated annealing

Dear Siesta users, Is it possible to use simulated annealing in Siesta to find out surface equilibrium structure? Anneal the slab from T>0 K to 0 K and see the resulting surface structure? If somebody has such experience, please tell me. MD.TypeOfRun section in Siesta manual is poorly explained.