6 Questions 16 Answers 0 Followers
Questions related from Anji BABU Kapakayala
Dear All, Hope you are fine and doing well in this pandemic. I am working on a FORTRAN program, where I need to sum the Gaussian functions over time. I have observed that my computing time is...
06 January 2021 3,175 3 View
Dear all, I am trying to do band structure calculation for anti ferromagnetic material with LDA+U method by using VASP code. here i am confused with Hubbard parameter , how to get U parameter and...
06 April 2015 3,226 12 View
Dear all, I am trying to calculate ΔG of adsorbed species by using VASP. For this I need to calculate Zero point energies and Entropy of absorbed species. But I am confused with that. What type...
21 March 2015 2,312 3 View
Dear friends, I want to do Vibrational analysis and RAMAN calculations for solids using VASP. Can anybody explain how to do it? Thanks anji
12 January 2015 2,974 12 View
Dear friends, I have tried to get self Consistent band structures of layered material by using VASP, PBE , but I got the underestimated values. I have repeated the calculations with LDA but am...
09 January 2015 2,472 7 View
Hello All, I would like to setup a replica exchange MD simulation in gromacs using GPU. Where I am using below command to run conventional MD in gpu. gmx_mpi mdrun -v -nb gpu -pme gpu -bonded gpu...
01 January 1970 6,729 3 View
