A R Atique Ulla

15 Questions 10 Answers 0 Followers

Questions related from A R Atique Ulla

Mismatch of Wannier interpolated band with DFT band?

Even with very less wannier spread (nearly 1) band structure deviates a lot from DFT band. Please comment to reduce discrepancy .

13 February 2025 7,527 2 View

What is the problem with ibrave=-12 in Quantum Espresso?

I was trying to relax my monoclinic structure, but after the calculation in the output file the lattice vectors are written instead of lattice parameters for next scf calculation. From the lattice...

01 April 2024 7,363 3 View

Is it possible to restart a incomplete DFPT phonon calculation in VASP?

Up-to a certain number of Degree of freedom calculation in done and calculation is stopped. Is there any way to restart the calculation right from the particular degree of freedom ?

31 January 2024 7,971 2 View

What does exactly mean different columns of a ().trace file from BoltzTraP?

like Ef[Ry] T [K] N DOS(Ef) S s/t R_H kappa0 c chi

05 January 2024 6,024 0 View

How to calculate thermoelectric properties using BoltzTraP?

04 January 2024 9,574 2 View

Can any one help me to how to run Wannier90 in VASP?

23 November 2023 6,059 1 View

Is there any open access (or paid) supercomputing facility where I can submit DFT calculations (VASP , QE) ?

27 October 2023 7,686 2 View

How to find the efficient high symmetric k path for electronic band structure calculation of mono layers?

How to find the efficient high symmetric k path for electronic band structure calculation of mono layers? How it (path) is different that for the bulk structure?

27 October 2023 9,930 2 View

Is there any way to estimate the nature of bonding between atoms by DFT calculation?

18 October 2023 9,134 8 View

How to calculate band structure with hybrid functionals (HSE06)?

As I come to know that non SCF calculation can't be done with HSE06, there are many post regarding the calculation of the same, I am confused with modified IBZKPT file. Can someone please explain,...

11 October 2023 256 0 View

What are the lebelling of each column in in DOSCAR with LORBIT=11 in VASP?

I can not able to figure out which orbital(px,py,pz etc) corresponds to each column in VASP output file DOSCAR

22 September 2023 6,512 1 View

What is standard POSCAR or PPOSCAR and BPOSCAR created in Phonopy?

To calculate band structure in high symmetry point standard POSCAR is needed.

24 July 2023 5,895 0 View

How to plot PROCAR data ?

24 March 2023 2,107 4 View

How to calculate PDOS in Phonopy (using VASP) by finite displacement method?

In the manual it is asked to create a file named pdos.conf , But I cant understand the inputs. Can anyone please explain??????

10 March 2023 991 4 View

How to include VDW-DF calculation in VASP?

13 February 2023 5,061 2 View