Re: [SIESTA-L] How to get the wave function

Yusia, read the Denchar manual, it is all explained there. You need the *.PLD and *.DIM files (that you can obtain by setting the WriteDenchar label to true) and the *.ion files. This, besides the *.WFS file of course, is all you need to plot the wave-functions. Riccardo Yusia Rosee

[SIESTA-L] How to define Bulk Modulus

Dear users, I am trying to find the Energy vs alat curve for the B1 phase of LaAs. For this I set the MD. type of run Anneal and Target pressure set to 0.0 GPa and vary the value of alat from 5 to 7 Ang in steps of 0.1. MD.TypeOfRun Anneal MD.AnnealOption

Re: [SIESTA-L] How to define Bulk Modulus

Nidhi: if you are only interested in the E(a) curve, why are you doing MD annealing? You only need a sequence of ~10 static calculations MD.TypeOfRun CG# Default value MD.NumCGsteps 0 (the TypeOfRun does not really matter, but you do not need more than the initial step in

[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.

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).

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)