I am using ELK-FPLAPW code to compute band structure of some materials. From the output files, I can plot l (or m_l) resolved band structure using Origin-Pro. But since I have the license of this product for a limited period of time I want to use xmgrace, which is free, to plot the same.
Has anyone done it? If yes then could you guide me or point me toward appropriate resources.
Plotting orbital-resolved band structures using xmgrace, a free plotting tool, involves manipulating the data from your ELK-FPLAPW output files. While xmgrace might not directly provide specific functions for orbital-resolved band structures, you can organize your data in a way that represents the desired information.
Here are general steps to approach plotting orbital-resolved band structures using xmgrace:
While xmgrace might not have dedicated features for orbital-resolved band structures, you can manipulate your data to achieve a representation that conveys this information effectively in the plot.
Thank you so much for your reply Dimitrios Sargiotis
In my output file I have (column wise):
k-points (path) | Energy | Total atomic character | l-character (0,1,2)
So I have numbers representing l-characters in the 4th column and onward. When you are suggesting to make separate files then it means that I should separate data into different files depending on l-value right(keeping first two or three column in all the files)? Here l-character/value is kind of weightage. So what I wanted to know is how to use this value/weightage in combination with what feature of xmgrace to plot those graphs...
Organize Data into Separate Files:
After organizing your data into separate files, you can use xmgrace to plot the band structures for different l-values.
To incorporate the l-character or weightage into the plot, you can utilize xmgrace's features such as:
Plot Multiple Datasets: Plot each l-value as a separate dataset (using different colors or line types for distinction).
Legend: Label each dataset with its respective l-value for clear identification.
Error Bars/Additional Data Columns: Utilize extra columns to represent the l-character value, for instance, by varying symbol size or color according to this value.
Customize the plot appearance, including axis labels, title, legends, and other formatting options as needed to enhance readability and presentation.
Once you have set up the plot to represent each l-value separately, you can compare and analyze the band structures for different l-values.i hope i helped.
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