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Questions related from Sumegha Godara
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
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
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
Please suggest if there is any other method. Thanks
19 August 2016 8,161 5 View