Vasp visualization using VNL

[Arqum]

Dear Sir,
Actually sir, i am using vasp and try to use VNL to visualize its bandstructure using EIGENVAL file and to calculate effective mass with the help of vnl.

VNL showing all properties like charge density and structure visualization of vasp files but bandstructure EIGENVAL file is not showing in LabFloor and i cannot draw band from EIGENVAL file in VNL.

Please i need your help.
Thanks in advance
Cheers
Arqum Hashmi

[Anders Blom]

As I think is stated in the tutorials for VASP in VNL, the EIGENVAL file is not enough, you must also have KPOINTS. In older version of the plugin you even need the DOSCAR as well, but we are removing the constraint from version 1.5 and above. The updated plugin will be published soon.

Also note that the EIGENVAL file must come from a non-selfconsistent calculation with k-points corresponding to a Brillouin zone route (like L-G-X) if you want to plot the band structure. If you are trying to visualize the EIGENVAL file from the self-consistent calculation with a Monkhorst-Pack k-point grid, that is not possible (nor would the results make any sense).

[Arqum]

Dear all
Please guide me on following issues

1st... I have all files including KPOINTS along high symmetry, DOSCAR each and every file from non-SC calculation.
This is the surprising thing that i did non-sc calculation along high symmetry KPOINTS, and i have all files from that NON-SC run, with all this VNL band option is not active and i cannot draw band in vnl.

2nd....  i wanna ask is vnl is able to draw FAT band (orbital resolved band), if yes then it should use PROCAR file instead of EIGENVAL file.

3rd.... is vnl able to calculate effective mass from bandstructure (the bnadstrcture which will be draw by EIGENVAL file)

Thanks in advance

[Anders Blom]

1. We have improved support for KPOINTS files and an update to the VASP plugin will be published with ATK 2014.2, which is coming out soon. Without seeing your files I don't know if the fix solves your problem.

2. Not available yet.

3. No, because the computation of the effective mass is actually a separate calculation. What you can do with small effort is a parabolic (or non-parabolic) fitting, you can see an example here: http://quantumwise.com/documents/tutorials/latest/InAs-2D/index.html/chap.analysis.html