Re: [SIESTA-L] basis problem

> Dear users; > How to use 2 different basis for the same element? such as use both > DZP and SZP for different O atoms in CO2. Thank you. Declare them as different species and assign to them different labels (O1, O2)

Re: [SIESTA-L] basis problem

Dear Zhu Xi, You have to specify different labels for each atom: NumberOfAtoms 3 NumberOfSpecies3 %block ChemicalSpeciesLabel 1 14 C # Species index, atomic number, species label 28 O1 38 O2 %endblock ChemicalSpeciesLabel AtomicCoordinatesFormat Ang %block AtomicC

Re: [SIESTA-L] basis problem

You have to define two different atomic species with atomic number = 8 and different labels, and put the .psf files for both labels into your dir. It's all described in the manual. Also, I think that there was this Hfloat input example that has two different H species (if I'm not mistaken). 2008/4

[SIESTA-L] basis problem

Dear users; How to use 2 different basis for the same element? such as use both DZP and SZP for different O atoms in CO2. Thank you.