13 Questions 32 Answers 0 Followers
Questions related from Tanmoy Chakraborty
I actually want to have few water molecules on graphene sheet in a POSCAR file format so that I can run DFT calculations in VASP. I tried this in VESTA where I added a water molecule on Graphene...
04 April 2018 744 5 View
May be the question is bit specific, but I want to know if anyone has any idea about it, just in case. I know the relations for bulk modulus and Young's modulus from the paper (J. Appl. Phys. 109,...
09 September 2015 2,526 1 View
I don't want to use ISIF 3 tag (in vasp) because I actually need to know how the b/a and c/a ratio changes over a set of volumes. Let's say for a given Orthorhombic structure, initially I don't...
08 August 2015 4,514 8 View
Hi, I am looking for a LJ-type potential for Titanium. Does anyone have idea about it ? Actually, I tried the EAM potentials for Ti but it didn't work out at least while calculating the phase...
07 July 2015 7,522 2 View
For some unstable states, one should expect negative phonon frequencies in the harmonic approximations. If you have negative phonon frequency then you can't get the free energy using that. For...
03 March 2014 1,720 10 View
Could anyone share some experience, links, documents related to work with Python etc.
09 September 2013 9,023 14 View
I just want have some detail on PAW method and am looking for a simple note which must include the basics of PAW method. In addition, if there are any DFT related materials, please share.
06 June 2013 9,958 5 View
I am trying to run a quench molecular dynamics on a molecule. This molecule consists of Cyclopentadienyl rings with Fe together with a (CH)2 chain. I am using Materials Studio 6.1 (Accelrys)...
02 February 2013 5,411 7 View
Can anyone tell me how to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN.
01 January 2013 7,026 6 View
Is it possible anyway to calculate free energy change during phase transition (liquid-gas or gas-liquid) using GAUSSIAN?
12 December 2012 5,871 1 View
It is known that carriers in the surface states of topological insulator have their spin locked at a right angle to their momentum (called spin-momentum locking). Now, I cannot visualize this that...
11 November 2012 6,198 2 View
Please try to give a very simple note on topological insulator which may bear information related to the theory, band-gap structure and most importantly application/use etc. of topological insulator.
11 November 2012 1,288 5 View
How does the density of ethanol vary with temperature (up to the critical point of ethanol). Can anyone share a graph, which shows the density variation of ethanol with temperature (upto 514K,...
10 October 2012 1,520 4 View
