Regarding Band gap calculation in siesta ?

Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....

10 November 2019 300 3 View

How to calculate spin multiplicity in siesta ?

Dear All.... I want to calculate the spin multiplicity of the hybrid carbon nano structure. My complex contains 220 carbon atoms and 36 hydrogen atoms. please suggest me how can i calculate the...

09 October 2019 4,761 1 View

Why AB stacked bilayer graphene is more stable than AA stacked ?

I want to know, how the stacking arrangement of graphene affect its stability ?

05 June 2019 1,221 3 View

COMPUTATIONAL FACILITY ?

HII ALL, I WANT TO KNOW ABOUT CENTRALIZED COMPUTATIONAL FACILITIES IN INDIA. WHAT ARE THE INSTITUTES OR AGENCIES FROM WHERE WE GET ACCESS TO USE COMPUTATIONAL RESOURCES.?

11 December 2016 3,444 0 View

ZnO crystal structure with 16 atoms ?

10 November 2016 6,934 3 View

Computational time in SIESTA code ?

07 August 2016 8,836 2 View

Mesh cutt off and energy shift parameters in siesta ?

hii all i have a question in my mind, i am working using siesta code. now i want to shift on another job, how can i set the parameters like mesh or energy shift on the present job which i used for...

06 July 2016 1,692 1 View

How can i use vander wall interaction parameter in input file for siesta code ?

03 April 2016 883 1 View

Can anybody explain how binding energy explains the stability of any complex ?

how binding energy explain the stability of complex ?

02 March 2016 6,019 8 View

Can anybody have an idea about C40 fullerene ? is C40 fullerene experimentally exsist ?

is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?

02 March 2016 4,601 1 View

What is the most Operating System (OS) which can be INSTALL on Tiny hard devices like Raspberry Pi (RPi) hardware ?

I'm targeting to deploy a mesh network and manually configure MANET routing protocols. I'm preparing scenarios, architectures, and hard devices needed to do that. Are there some step-by-step...

03 March 2021 1,931 5 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

How to code open-ended questions in SPSS?

Hello all, In SPSS I am going to code 2 open-ended questions. I have already read all the answers and I made a list of the most important categories to which I can code the answers. This question...

02 March 2021 1,757 4 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Which group formation theory do you recommend for projects that aim to bring together entrepreneurs for training for regional development?

I would like to have ideas about which theories of group formation are suitable for entrepreneurial training projects, with the aim of creating bonds, building trust, and collaboration for...

28 February 2021 4,223 2 View

How to eliminate Steady state error from Reinforcement learning genetic algorithm code?

The following code (see 1st 2 images attached) is used to produce PID controller values that are designed to control the system (G). The code finds the PID controller values (noted as k) by using...

28 February 2021 6,560 14 View

Can anyone help me with the administration of the "Mind the Gap" Scale for satisfaction with transition to adult care?

We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...

28 February 2021 2,338 1 View

How can we simulate an hyperelastic-viscoelastic behavor with Ansys APDL?

I am working on modeling and simulation of biomecanical material behaviour, I have succeded on simulating skin using anisotropic hyperelastic material, on APDL and in our lab's finite element...

28 February 2021 552 3 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

Modeling viscosity using model of Chung?

Hello, As part of simulation of gases mixture and water, I need to calculate viscosity of the fluid components and I am using relationships proposed by Chung et al. (1988). The irony is while I...

25 February 2021 8,053 5 View