Suraj Dhongade

6 Questions 3 Answers 0 Followers

Questions related from Suraj Dhongade

Does anyone ever simulated the nanotube structures using HSE06 (or say Hybrid Functional) as the minimum number of atoms would still be around 50?

I am sure that I am getting an underestimated bandgap in nanotube. But it is not feasible to do a Hybrid Functional calculation for such a large complex structure. How would anyone suggest me to...

22 February 2022 3,478 1 View

In Vasp structural relaxation, what is Bond charge predicted in VASP.OUT?

Everything is fine with no error or warning but the Bond charge predicted is present in VASP.OUT How does it affect the accuracy? Can we ignore this?

22 February 2022 6,451 1 View

What are the things need to be considered during Structural Relaxation of nanotube?

Hello everyone, I am not able to do structural optimization of a nanotube with 46 atoms on multicore. Is there any suggestion to get rid of this. Also what are the restriction on atoms during...

31 January 2022 2,738 3 View

I am getting an error in VASP calculations while running on multiple cores. Please suggest method to avoid it?

LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE...

01 January 2022 8,974 0 View

VASP: Please share a OUTCAR file of a relaxed structure so that I could get an idea of forces acting on atoms in that?

I am getting converged structure but the forces acting on that is larger that expected minimum. I am sharing that file. Please find that and reply. Also share an OUTCAR file so that I could look...

22 December 2021 3,083 2 View

How to create a nanotube of a inorganic molecule?

Consider Mn2O3 as an example (The molecule of 5 atoms with two different elements spread in space)

20 December 2021 2,368 3 View