7 Questions 19 Answers 0 Followers
Questions related from Tanmoy Chakraborty
I tried the following way to calculate (& visualize) the bonding charge density difference in my system. I did the DFT calculations using LAECHG = T tag which produces AECCAR files. I then...
19 October 2015 1,273 7 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...
04 August 2015 3,537 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...
21 July 2015 2,452 2 View
Hi, I am having unstable high temperature phases and I want to calculate free energy of those structures, what is the best and efficient method to calculate it? I know there are ways to calculate...
20 June 2015 4,347 9 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...
18 March 2014 4,809 9 View
Can anyone tell me how to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN.
04 January 2013 7,506 5 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...
09 November 2012 4,988 1 View
