Can we do TDDFT calculations in VASP ?

More Shilendra Kumar Sharma's questions See All

P4vasp:Dielctric function real and imaginary plot giving opposite trend from p4vasp software ?

Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...

01 February 2019 1,114 3 View

VASP MD stops automatically ?

Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...

05 June 2018 9,083 5 View

How does confirm type of magnetism ferro, antiferro etc. from density functional theory (using VASP code)?

When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...

11 December 2017 5,179 6 View

Relation between oxidation state and crystal polymorphs ?

What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...

11 December 2017 2,247 3 View

How does confirm doping and phase segregation from positive formation energy ?

If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation...

09 October 2017 6,606 0 View

Why O2 molecule bulk energy is different in two cases ? How does exact make POSCAR for big molecule in VASP ?

I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...

09 October 2017 3,715 0 View

Bader charge and oxidation state ?

Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...

08 September 2017 2,686 3 View

What will be the charge on lattice after lower valence dopant ?

For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...

02 March 2017 5,350 1 View

How does simulate XPS spectra from VASP code ? Any other suitable code for the same ?

I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra

02 March 2017 4,872 0 View

Zeolite Structure Query with VASP code ?

Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...

01 February 2017 5,586 2 View

GC-MS retention index prediticon?

Hello experts, Does anyone know any free software about retention index prediction ?

08 August 2024 7,403 2 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

Why does my protein refolded to beta sheet during thermal denaturation analysis?

Hi! So i attempted to understand a novel protein behavior towards heat application by analyzing its secondary structure change. I subjected the protein to a thermal denaturation analysis using...

06 August 2024 1,989 3 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Why is nonpoint source pollution potentially more harmful and difference between point and nonpoint sources of water pollution?

01 August 2024 1,180 2 View

How do living organisms play a role in the water cycle and why is nonpoint source pollution potentially more harmful than point source pollution?

01 August 2024 7,061 2 View

How does nonpoint source pollution affect ocean environment & why point source pollution is often easier to manage than nonpoint source pollution?

How does nonpoint source pollution affect the ocean environment and why point source pollution is often easier to manage than nonpoint source pollution?

01 August 2024 8,014 2 View

I am working on my Master's thesis on the biogeography of the genus Ruagea and I would like to ask, could someone help me to check whether my result?

I created a file with my outgroup and ingroup species using Beauti, ran it in BEAST, viewed it in Tracer, and then used TreeAnnotator to create a file that I imported into RASP. Could someone...

28 July 2024 2,979 1 View

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View