Sumegha Godara

4 Questions 5 Answers 0 Followers

Questions related from Sumegha Godara

Bader Analysis ./chgsum.pl Error?

Hello Everyone, I am getting the following error while trying to sum charges to produce CHGCAR_sum. Could anyone please help? $./chgsum.pl AECCAR0 AECCAR2 Can't open file No such file or...

12 June 2020 235 0 View

How to read the results of a dimer run in VASP for Transition state search?

I used dimer method to run TS search, as written in the mannual I did not get any DIMCAR file. Can anyone please tell me now how to get energy barrier with this dimer run? Thanks in advance.

18 October 2017 1,711 2 View

How to use Phonopy to calculate vibrational frequencies and Gibbs free energy?

I want to calculate vibrational frequencies and Gibbs free energy of 55 atoms cluster of the transition metal (e.g. Fe, Pt, Ru etc.). I went through the manual of Phonopy but the process of...

29 August 2016 727 3 View

Is it possible and appropriate to calculate vibrational frequencies using IBRION=5 in VASP?

Please suggest if there is any other method. Thanks

19 August 2016 8,161 5 View