Priyanka Garg

10 Questions 14 Answers 0 Followers

Questions related from Priyanka Garg

How to plot work function plot for nanotube in vasp?

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...

04 August 2017 9,139 0 View

Can we do spin orbit coupling and spin polarized calculation simultaneously?

I am doing electronic properties by inclusion of the spin orbit coupling. I have one polarized gas like oxygen, so I need to do spin polarized dos for my system with the inclusion of SOC. If...

10 December 2016 5,059 4 View

How could I analyze the eigenvectors of the soft modes?

I did phonon dispersion by using Phonopy codes. I got some small imaginary frequency for my system.How could I analysis the eigenvectors of the soft modes and relax the structure accordingly to...

08 December 2016 9,831 5 View

How to calculate carrier mobility by theoretical method ?

I want to calculate the carrier mobility for a photocatalyst. If there is any simplest method for calculation of carrier mobility then please let me know.

02 November 2016 4,650 13 View

How to calculate piezoelectric tensor in vasp?

I want to calculate the piezoelectric tensor, so I have used LEPSILON=true in INCAR. Is this tag is working without giving strain on the system? or there is another method to calculate the...

04 June 2016 5,487 3 View

How to make supercell in fractional number ?

I have seen in many papers in which they form supercell in fractional number. I used "exp" command for making supercell. Is any way to make fractional number supercell by exp command or other way...

19 February 2016 3,655 6 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...

25 December 2015 4,977 1 View

Which one is more appropriate ISIF4 or ISIF2 for stress strain calculation?

I tried to do stress strain by taking both ISIF4 or ISIF2 ,but i have doubt which one is suitable for this.

29 June 2015 1,994 1 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...

13 June 2015 8,133 1 View

What are the INCAR tags for calculating the stress strain in vasp?

I want to calculate the stress strain so I need incar.

13 April 2015 6,416 4 View