Sumit Kukreti

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Questions related from Sumit Kukreti

Can VASP users tell me how to overcome convergence problem in Phonon calculation using finite difference method?

I tried phonon calculation using the following tag in INCAR for a Double Perovskite material. IBRION = -1, EDIFF = 1e-8, IALGO = 38, ISMEAR = 0, SIGMA = 0.05, ADDGRID = .TRUE, ENCUT = 350,...

09 April 2022 8,315 6 View

How can we get information about dark and bright excitons on doing GW-BSE calculation in VASP ?

In literature, people have talked about dark and bright excitons. In Yambo code, it is possible through some commands but in VASP to know about this what is the procedure I am unable to find.

21 August 2021 8,121 2 View