How to create POSCAR file for VASP-DFT calculations for a water-graphene system?

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...

03 April 2018 467 5 View

What is the equation that describes the directional dependent shear modulus of orthorhombic crystals in polar co-ordinates?

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,...

08 September 2015 2,460 1 View

How can I relax an Orthorhombic structure using vasp?

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...

07 August 2015 4,369 8 View

What is the Lennard-Jonnes potential of Titanium?

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...

06 July 2015 7,479 2 View

Does anyone know how to calculate free energy using quasi-harmonic Debye model using PHONOPY?

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...

02 March 2014 1,674 10 View

Could anyone share some experience where to start with Python?

Could anyone share some experience, links, documents related to work with Python etc.

08 September 2013 8,975 14 View

Could anybody share a simple document or note on Projector Augmented Wave (PAW) method?

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.

05 June 2013 9,916 5 View

Materials Studio 6.1 problem

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)...

01 February 2013 5,362 7 View

How to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN?

Can anyone tell me how to calculate free energy change (Gibbs free energy) during phase-transition using GAUSSIAN.

31 December 2012 6,958 6 View

Can anybody share a simple document (not paper) related to topological insulator?

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.

10 November 2012 1,253 5 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View