Tapasendra Adhikary

11 Questions 10 Answers 0 Followers

Questions related from Tapasendra Adhikary

Can we use tetrahedron method with Blöchl corrections for energy minimization of slab?

For the calculation of the total energy in VASP, it is recommended to use tetrahedron method with Blöchl corrections (ISMEAR=-5). And for 2D slabs in the z direction (perpendicular to the...

11 August 2023 6,586 2 View

How to treat atoms with Partial occupancies in VASP?

When I have taken the cif file of "Sodium Vanadium Phosphate" for Na3 V2 ( P O4 )3, and when I read the poscar file in vesta or Medea VASP, it shows Na 24 atoms instead of Na 18 atoms [that is...

23 February 2023 2,323 3 View

Can we do charge density difference calculation between our doped structure and original structure where the atomic positions have changed?

Suppose in our orginal structure we did substitutional doping. But after substitutional doping the atomic positions slightly changed . While trying to do CDD analysis in vesta it is showing...

20 January 2023 2,489 4 View

For cubic system do we need to maintain uniform cell length in all three direction while making a supercell?

Suppose we have a cubic unit cell. We need doping of the alloy with 5 at.%. For that we need to make a supercell for representation the doped composition. So to maintain cubic symmetry should we...

29 July 2020 7,915 3 View

Should we do spin-polarized calculation (ISPIN=2) during structural relxation?

Should we first relax the structure (Volume, cell shape and ions) with non magnetic ground state and then use ISPIN=2 for single point geometry calculation with the relaxed structure? Would this...

08 July 2020 6,536 2 View

Which method should be used in the structural optimization in VASP to obtain a best result?

1. First relax ionic position and then do full volume relaxation where you relax" ionic position, cell shape and cell volume". 2. Doing only volume relaxation with increasing plane wave cutoff...

03 July 2020 5,205 0 View

Should we do full structural relaxation in DFT when calculating Vacancy formation energy?

If we do full structural relaxation then the structure with defect might change its symmetry. So should we do only ionic relaxation of the defect structure and obtain energy from that?

20 April 2020 3,254 2 View

Can i run Medea Vasp jobs through cloud computing to other computers like which have 80 core computing cluster?

The machine on which Medea Vasp is currently running is not able to run many jobs though parallel. So i want to distribute the tasks through cloud computing in other computers which have higher...

06 April 2020 6,406 0 View

When i am doping an element Co to a cubic structure(Fm-3m) such Ni2MnGa alloy, do i need to relax ionic positions or just volume and cell relaxation?

When i am doping Co to a ground state cubic Ni2MnGa, after full structural relaxation i am seeing that the structure does not remains in cubic anymore. But i have seen in other papers that Co...

24 March 2020 7,561 3 View

I want to investigate NiTi bi-layer system of 50-50 at%. How to model multi-layer of NiTi?

To make a multilayer first i made a Ni supercell of 3*3*3, consisting of 108 atoms. Then Ti supercell of 2*3*3 was made consisting of 108 atoms. When i tried to stack two layers it shows " Layer...

12 March 2020 8,752 2 View

How to calculate the inter-site exchange coupling parameters Jij between atoms? Do we have to assign spin values only for the atoms of Jij?

The inter-site exchange coupling parameters Jij are calculated as a function of the inter-site distance in alloys. We know we can find J by total energy difference between FM and AFM , then that...

03 March 2020 3,566 3 View