Movva Babu

4 Questions 4 Answers 0 Followers

Questions related from Movva Babu

How to choose K-point (path) for band structure calculations of Metal-Carbon interface?

I am trying to calculate the band structure for Metal-Carbon interface system, but unfortunately, I am face errors (I believe, these errors are due to incorrect defined kpath, (please correct me...

12 February 2019 8,402 0 View

Any suggestions on how to print Second order perturbation section in output file?

I am trying to perform NBO calculations for Cu(II)-Gd(III) dimer model, I tried with different inputs but I was not able to print Second order perturbation section in the output file and it gives...

12 October 2015 1,569 3 View

Problem in producing band structure for Graphene supercell

I am trying to produce band structure for graphene supercell. But unfortunately ending up with incorrect bands (as shown in the attachment). I used different KPOINT symmetry coordinates. I presume...

01 January 1970 2,413 4 View

Unsuccessful in reproducing band structure of graphene

I am VASP user and trying to reproduce the band structure of graphene, my methodology is as follows, Step-1: Calculating the SCF (corresponding INCAR named as - INCAR-SCF) with 12x12x1 K-points....

01 January 1970 1,315 7 View