Determining xred, rprim, and shiftk
Posted: Wed Jan 29, 2020 2:43 am
I am computing the workfunction of (111), (011), and (001) surfaces of transition metals using an approach developed by M. Verstraete (PR B70, 205427 (2004) and in a tutorial in the ABINIT tree structure). In the tutorial, Verstraete says that "to get the planar averaged potential (generated by prt1dm command), you would need to do a little geometry and extract the real cartesian projection". I need help to understand what geometry Verstraete is referring.
Secondly, I do not know how to construct xred or rprim for a 6 atom (111) fcc unit cell structure, and more importantly how to construct xred and rprim in general. Any help or references would be greatly appreciated. Verstraete provided the xred coordinates for a 3 atom (111) fcc unit cell structure.
Lastly, I do not know how to generate the shiftk values for the structures I am investigating. Up to now I have been using shiftk 0 0 0, but a better representation would give me greater accuracy.
I have tried to understand these questions by using the parameter definitions on the website to no avail.
I hope this inquiry is sufficient.
Secondly, I do not know how to construct xred or rprim for a 6 atom (111) fcc unit cell structure, and more importantly how to construct xred and rprim in general. Any help or references would be greatly appreciated. Verstraete provided the xred coordinates for a 3 atom (111) fcc unit cell structure.
Lastly, I do not know how to generate the shiftk values for the structures I am investigating. Up to now I have been using shiftk 0 0 0, but a better representation would give me greater accuracy.
I have tried to understand these questions by using the parameter definitions on the website to no avail.
I hope this inquiry is sufficient.