Generating PAW datasets and keeping the initial number of valence electrons for Doppler spectra calculation

Hello all,

I’m trying to calculate Doppler spectra with different PAW sets. There are two methods generating PAW datasets in the Electron-positron annihilation tutorial. The first is to include semicore electrons and keeping the initial number of valence electrons. The second is to include the electron states in the PAW dataset (i.e. the increase of valence charge).

The second method in the tutorial gives an example (Si_paw_pw_12el.xml) of Si, and the first method has no related PAW xml files.

The first method is very attractive, because the number of electrons does not increase and relatively low calculating amount.

I hope you can provide a paw xml files of Si generated by the first method.

Thank you.

Qiang Li

Dear Qiang Li,
The xml file given in the tutorial was given as an example to explain clearly how additional electrons may influence the results. It was obtained with an experimental version of the atompaw code which was never included in the official version (and I must admit that I don’t know where this version now).
However you should be able to produce such a dataset manually. What you have to do is to produce a XML dataset including additional semicore projectors and the edit the XML file : restore the correct number of valence electrons, modify the <atom core valence>, <valence states>, and <kinetic_energy_differences> tags (supress tags related to exact exchange, useless in that case).
It’s a bit annoying, I know… but you could script that…