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

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

Can impedance of antenna be less than 50 ohms?

I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...

27 February 2021 4,218 7 View

What are the application of Fixed points thoery in Chemistry.?

It is said that fixed point theory has lot of applications not in the field of mathematics only but also in various areas. So I am looking for applications in Chemistry only..

26 February 2021 3,533 1 View

How to add missing citation?

Dear colleagues, I have found that many authors have a concern regarding their missing citation in RG because often citation in RG is lower than google scholars. I also missed some citation...

26 February 2021 928 6 View

Centrality measures computation in Biblioshiny/ Vosviewer?

26 February 2021 7,279 2 View

Why do the air flow results vary totally when adding scalar in CFD ?

Dear All, We are using Autodesk cfd to calculate the air flow in a single sided naturally ventilated room, where air flow depends only on buoyancy due to temperature difference between inside and...

25 February 2021 9,602 4 View