Hi!

My guess is that the data coming in 3 columns is from the selected Eu states and is split up in spin up and spin down components. If you can also tell me what kind of program you use for plotting this would help. Please attach a plot-script-file if you use one.

Cheers, Michael

Hi!

The previous answer is wrong, sorry about that.

First you only plotted and exported the spin up contribution of Eu. If you select both spin components your data output is different and the 3 columns start exactly at 50% of your file length. (Right now it is at 66% because you only have spin up) I think the whole bandstructure is given again, with the third column indicating the contribution of Eu. The number should be directly related to the point size in the p4v plot.

Try plotting only the lines where the third column is non-zero and see if it gives you the Eu bands.

Cheers, Michael

Hi!

Michael is right, you only exported spin up bands.

One way to get exactly the same graph you see in p4vasp is to export .agr instead of .dat, and then yo can use xmgrace to edit the plot.

Find attached a jpg file with the plot as shown in xmgrace after exporting .agr file from p4v (I edited the axis range).

Cheers, Maxi

Dear Maximiliano Ramos, first thank you for reply.

My point is that I can visualize same bands in xmgrace as in p4vasp but I want to plot it in gnuplot for good quality and x-axis editing to high symmetric K-POINTS labeling for that I need data file in .dat format.

Shilendra

If you use gnuplot you can use the third column as  the point size. I got this from stackoverflow:

plot 'dataFile.dat' u 1:2:3 w points lt 1 pt 10 ps variable

I attach the link to the stackoverflow thread.

Cheers, Michael

http://stackoverflow.com/questions/2689403/gnuplot-dot-plot-with-data-depending-dot-size

Hi Dr. Michael Wolloch. I have plotted bandstructure in GNUPLOT now it is looking same as in p4vasp. I have attached here axis modified bandstructure of LaVO4:Eu (doped) in which green is total bandstructure and red are the Eu bands in total bandstructure.

Here I want to ask in data file after extracting from p4vasp for individual atoms like Eu it shows in third line data points corresponding to total bandstructure.

I am not fully getting these point values somewhere are 0.000, somewhere 0.9897 and somewhere .0001. What are significance of these values in third column in different places.

Thank you for your kind help and support always !!!!!

Shilendra

Hi!

I am pretty sure that the third column gives you the contribution of the selected atom (or spin direction or whatever you select) to each band. So if you select Eu with spin up and get a value of 0.8 at a specific point in the bandstructure it means that this band at this K-point is made up of 80% of spin up Eu states. The remaining 20% are made up from other elements, spin components. I suspect that you will never see a value of 1 because of hybridization.

In p4vasp this contributions are visualized by point size. If you adjust your KPOINTS file to contain many more intersections between high symmetry points you will get somewhat continuous lines with varying thickness.

While I am pretty sure that this is the way p4vasp formats the data, I am not 100% sure. As the p4vasp documentation is not the most exhaustive, maybe it would be best to directly ask the author of the program, Orest Dubay.

Cheer, Michael 

Ok, now I have cleared many things regarding bandstructure.

Thank you

Shilendra

how to make cif file on p4vasp?