Projected Band Structure

[Eugene]

I need to calculate a band structure in a certain region of my system, so projected band structure. Could you recommend me the best way how to do it?

My current ideas are the following. I convert the whole system to reciprocal space. Then I find where primitive cell in reciprocal space is. Then I locate the part of the primitive cell in reciprocal space which corresponds to the system 3D region I am interested in. Then I choose set of K-points which correspond to that part of the primitive cell and calculate band structure on that K-points.
Is it a valid approach or not?

Thank you.

[panda]

Hi Eugene! You are on the right track and are certainly thinking of the system in the correct physical manner. First you will want to perform an scf calculation to relax your structure to ground state. I do this by choosing ISIF = 3 and IBRION = 2. Set ICHARG = 2 and LORBIT = 2. Set NSW = 200 or greater, and specify any other parameters in the INCAR you might need. Use auto kpoints. After this run is finished add the tag ISTART = 1 to INCAR, set NSW = 0, comment out ISIF and IBRION tags, and change ICHARG = 11. Copy CONTCAR to POSCAR. Use kpoints along high symmetry lines for the band structure calculation. The projected band structure will be in the PROCAR file. Once you have gotten this far I can walk you through how to parse the PROCAR file and plot the output if you don't already have a script to do so. I am currently leaning python for this purpose and it's really great for scripting and file parsing. There is a great python utility called matplotlib that is alot like matlab plotting tool only free!! and much more powerful. Good luck! If you need any more help you can post to this thread. I have been working on projected band structure for the past few months nearly every day. I am by no means an expert but if I can help in any way I will try

[panda]

this is very useful and will help you as well:

http://cms.mpi.univie.ac.at/vasp/vasp/node69.html

[admin]

why don't you simply use p4vasp? this has a feature to pick out selected bands