11 November 2015 0 10K Report

I want to calculate Gibbs free energy or change in Gibbs free with temperature . Is there any good literature ?

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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 812 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 8,763 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 4,974 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 2,060 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 6,385 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 3,520 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 2,476 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 5,187 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 4,598 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 5,344 2 View

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