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Questions related from Trivanni Yadav
Hello everyone, I have completed my NEB calculations and now want to generate a movie. I found a brief description of the `nebmovie.pl` script on the webpage and followed the instructions. I made...
11 February 2025 754 0 View
Hello, I’m running NEB calculations using VASP for interstitial diffusion, but my job seems to be stuck at the 84th iteration. There are no error messages or issues in the output files, and the...
06 October 2024 6,007 0 View
I’ve just started my NEB calculations. Initially, when I used the nebmake.pl script to generate 5 images, I found that in two images, some ions were overlapping. I then used the nebavoid.pl...
25 September 2024 294 3 View
Hello, This is my VERY first time attempting a NEB calculation, and I must admit, I'm feeling quite confused. I would sincerely appreciate any feedback or suggestions. Here's the...
08 May 2024 5,807 9 View
I have just started using Bader Charge. As per the instructions, I first unpacked all the required files (for instance, Bader binary files, source code files, and chgsum.pl script). I ran...
14 March 2024 2,122 1 View
Hello everyone, I am currently working on a project involving py4vasp for crystal structure analysis. I have successfully installed py4vasp, Jupyter Lab, and Jupyter Notebook in a Conda...
09 September 2023 4,873 0 View
Why do we specifically need an SCF-generated charge density for calculating the density of states (DOS) and band structure? How does using ISMEAR=0 or ISMEAR=-5 affect the calculation of DOS? Is...
12 June 2023 4,038 2 View
I'm working with a system of 192 atoms. I've already relaxed the structure (with ISIF=2 and ISMEAR=0) and achieved the required accuracy. Then, as per the instructions in the VASP manual, I ran...
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