Amrish Sharma

14 Questions 10 Answers 0 Followers

Questions related from Amrish Sharma

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....

11 November 2019 476 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...

10 October 2019 4,875 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 ?

06 June 2019 1,351 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.?

12 December 2016 3,517 0 View

ZnO crystal structure with 16 atoms ?

Can any body know how to get .xyz co-ordinates of ZnO with 16 atoms ?

11 November 2016 7,017 3 View

Computational time in SIESTA code ?

hii all. I want to ask a question. on my previous calculations with 200 atoms in siesta code i have stabilize different parameters like mesh, energy shift etc. Now i want to use those parameters...

08 August 2016 8,926 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...

07 July 2016 1,812 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...

05 May 2016 3,627 0 View

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

i want to find out interaction strength between two carbon atoms . can anybody explain how can i put vander wall interaction parameter in .fdf file in siesta code ? and what will be its output ?

04 April 2016 993 1 View

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

how binding energy explain the stability of complex ?

03 March 2016 6,150 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?

03 March 2016 4,704 1 View

In DFT codes(SIESTA) is there any source to understand the physical meaning of input parameters in input file?

like meshcutt off PAO Energy shift DM.Mixing weight etc.

01 January 2016 2,486 4 View

Can anybody know how to compile SIESTA 3.2 parallely?

I am working on SIESTA 3.2 compiled serially, But i want to run jobs on parallely compiled version. Can anybody explain how to compile SIESTA 3.2 parallely?

01 January 1970 5,074 3 View

Vanderwall Pseudos in siesta code?

hello all users. I want to study the interaction between different carbon nanoforms. Is it necessary to include vdw pseudos in my calculations ? How can i generate vdw pseudos using Atom manual in...

01 January 1970 8,124 5 View