I want to analyse the bonding interaction using Lobster COHP analysis. I am done with the calculations. I am trying to follow the LOBSTER manual and it says to use wxDragon to analyse the results. All I can download is wxDragon file. Can someone help me to how to analyse the results?
Dear Gurpreet Kour,
I hope my answer is not too late.
You can download a 2019 version of wxDragon for Linux or Windows on the website cohp.de under the tab "Download" (where you presumably got your LOBSTER copy from).
wxDragon is a GUI-based program. In a Linux terminal you can navigate to the directory of your calculation and then type "wxdragon COHPCAR.lobster" to open your file. There you can plot the COHP curves (you have to play a bit with the settings).
In Windows, it is better to first open wxDragon by double-clicking on the icon (note that the glut64.dll file has to be in the same folder as the wxDragon binary. It's best to put the binary under "Programs" and link it to your desktop). Then you can open a COHPCAR.lobster file via "File > Load Props > LOBSTER Props > LOBSTER COHPCAR" in your desired calculation directory. Here again you have to play around with the software to get used to it, since most of the buttons are self-explanatory.
I really hope that can help you!
LOBSTER (Local Orbitals for Band Structures: Tight-Binding approach) is a software tool that can be used to calculate the Coulomb interaction between atomic orbitals in solid-state systems, including bonding interactions such as those analyzed using the COHP (Coulomb orbital Hamilton population) method. The COHP analysis is used to determine the strength and character of the chemical bonds between atoms in a solid-state system, which can be useful for understanding the structural, electronic, and magnetic properties of materials.
To analyze the results of a LOBSTER COHP calculation, you will need to use the wxDragon software. wxDragon is a graphical interface that can be used to visualize and analyze the data generated by LOBSTER, including COHP data.
To use wxDragon, you will need to first download and install the software on your computer. Once wxDragon is installed, you can open it and use it to view the data generated by your LOBSTER COHP calculation. To do this, you will need to select the appropriate data file(s) generated by LOBSTER and use the wxDragon interface to visualize and analyze the data.
The LOBSTER manual should provide detailed instructions on how to use wxDragon to analyze COHP data. If you are having trouble understanding or following these instructions, you may want to consult with an expert in computational materials science or seek additional guidance from the LOBSTER developers or user community.
In addition, there is a library in Python that allows you to automatically build graphs and summaries based on the results of Lobster. https://pypi.org/project/lobsterpy/
Hi..
I have made three videos for COHP Calculation Using VASP. If you discover this information to be beneficial, kindly express your support by giving it a thumbs up, leaving a comment, and sharing it with others. We appreciate your viewership.
1. How to do calculation for Crystal Orbital Hamilton Population COHP Analysis | LOBSTER Analysis
https://www.youtube.com/watch?v=7bFh4jKjW_w
2. How to download LOBSTER code for COHP Analysis
https://www.youtube.com/watch?v=20gi6LkFDUY
3. How to do pCOHP plot using OriginPro - PART 2 | Analysis of pCOHP results
https://www.youtube.com/watch?v=3LsLy1w6tO8
Thank you
Best
SB
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