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

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

Mesh cutoff and Energy Shift parameters in SIESTA code ?

I everyone, one question always struck in my mind what is the physical significance and actual meaning of two terms used in "SIESTA" code called Mesh cut off and Energy shift parameter. ? How can...

04 May 2016 3,172 0 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

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

MGL tools

20 June 2021 0 0 View

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

The procedure compute?

02 March 2021 5,204 3 View

Is there a powerful system for the security of the systems distributed on IoT systems?

Is there a powerful system for the security of the systems distributed on IoT systems?

02 March 2021 3,858 10 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

If you haven't computer? how you show the photons to pupils?

Educational Process

01 March 2021 1,827 1 View

Please can i get topic and materials that will relate computer with telecommunication companies?

I am a master student and i am working on my research, so I am a bit confuse don't really know how to match computer with telecommunication as a topic

28 February 2021 7,039 6 View