Trivanni Yadav

5 Questions 13 Answers 0 Followers

Questions related from Trivanni Yadav

NEB Calculation Issue?

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 5,635 9 View

Bader Charge Analysis Problem?

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 2,064 1 View

Issue with py4vasp and Jupyter Lab Integration on Windows 10?

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 4,827 0 View

Questions regarding SCF and DOS calculation?

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 3,984 2 View

VASP DOS WARNING: charge density file is incomplete ERROR: charge density could not be read from file CHGCAR for ICHARG>10 ?

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...

08 June 2023 3,158 10 View