How to plot work function plot for nanotube in vasp?

08 August 2017 0 3K Report

I did work function calculation for nanotube in vasp. I am using locplot script for plotting the electrostatic potential graph. I have doubt that does this script properly work for nanotube or not. If yes then how to use this script for nanotube?

Badges
Science topic

Similar topics
Mathematical Sciences
Graphs

More Priyanka Garg's questions See All

What is the underlying reason behind the charge carrier (electron and hole) separation in one dimesional system?

In general, one dimensional nanostructure materials show less possibility of electron and hole recombination because of charge carrier separation. I have read that in some 1D system electrons...

10 November 2017 3,597 0 View

Can anyone tell that the total electron density is the representation of total electrons or valence electrons?

When we plot the CHGCAR in VESTA the representation shows the electron density. My doubt is that is it the representation of total electrons or valence electron?

01 February 2016 7,155 4 View

How can I use dosanalyze.pl ?

I want to calculate the d-band center of Pt(111) surface. I am using the VTST script of Henkelman's group. Can anyone tell me how to use the dosanlaze.pl using LORBIT=11. Supppose, I have 5 atoms...

11 December 2015 9,484 1 View

What is the pKa value of methanol, water and HCl in acetonitrile solvent ?

I can't find this if anyone know this, so please help me.

06 July 2015 2,904 0 View

How can I insert more images between two images in NEB calculation (in VASP) ?

First I insert 4 images, the results reveal 02 image is the highest energy. I choose the 02 and 03 structures, then insert 4 images between them. After adding 4 more images between 02 and 03 the...

05 June 2015 7,277 1 View

How can i get the cif files of all allotropes of boron?

I have cif file of alfa-boron only which I got from this link" https://github.com/cryos/avogadro/blob/master/crystals/elements/B-Boron.cif" but I need the cif files of all allotropes of boron .Is...

04 May 2015 4,430 3 View

How does biaxial strain applied on a system?

Is biaxial strain apply on x and y direction? or it is different . Please anybody clear this doubt.

04 May 2015 7,760 2 View

What is meant by baseline of FTIR data?

I got comment on my FTIR data figure from a reviewer. The reviewer said "FTIR data in Figure should be repeated. there is no bassline." I made Y off set comparison graph of FTIR on OriginLab. Can...

03 August 2024 6,070 3 View

Is the mentioned CV graph a valid one as this graph have only one peak prominent (reduction)?

I have used Prussian blue nanoparticles as a redox couple. The PBNPs have been made using only one salt precursor. Also, during scan rate studies, a small oxidation peak can be consistently found...

31 July 2024 9,697 0 View

Entropy measure and QSPR modeling in Graph Theor. How to construct the table for lengthy equation?

The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...

30 July 2024 3,126 0 View

There is possible way to calculate experimental DOS from the UPS spectrum of the material. How to calculate the DOS from UPS?

Here, I have attached the UPS graph. I'm trying to calculate the DOS/DOVS from the UPS.

29 July 2024 4,971 1 View

What are the perfect mathematical model for a solar-powered ship implementation?

A computational study of heat flux on cylindrical surfaces using CNT hybrid nanofluids

28 July 2024 4,985 1 View

Can we convert a thousand of FASTA sequence in numeric form in .csv format? If yes kindly send me the script for the same?

I have a .text file for various FASTA sequence , and i want to convert these sequences into a numeric file which will be in .csv format. OR I want to extract physiochemical properties(features)...

25 July 2024 3,650 2 View

Critique Calculaltion in Topological Indices and QSPR Modeling?

The first step is to analyze a 2D molecular graph and implement partitioning techniques to calculate the topological indices. Secondly impose statically tools to generate QSPR model, may or may...

24 July 2024 9,644 1 View

How to do calculation of Louvain methods calculation for excel sheet and and is there any software available?

The Louvain method – named after the University of Louvain where Blondel et al. developed the algorithm – finds communities by optimizing modularity locally for every node’s neighborhood, then...

23 July 2024 6,659 0 View

Cell optimization in 1D Nanotubes?

Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here. For 3D, cell_dofree = 'all' or...

22 July 2024 5,708 0 View

How Do Length of Pylon and Rotor Disk Radius Impact Angular Frequency and Torsional Stiffness in Whirl Flutter Analysis for a 2 DOF Propeller System?

Actually, I'm having trouble implementing the plot of the flutter region for the whirl prop system with 2 DOF (Influences of structural damping and propeller—pivot point distance on whirl flutter...

21 July 2024 5,047 2 View