Amrish Sharma

12 Questions 6 Answers 0 Followers

Questions related from Amrish Sharma

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...

02 October 2019 5,284 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 ?

01 June 2019 4,701 3 View

Vdw calculations in siesta?

heloo experts, I want to study the interaction between carbon nanostructures, for that i have planned to include vdw pseudos(vdw/DRSLL). When i run single point calculations over the relax...

13 December 2016 9,356 3 View

Parallel compilation of siesta4.0b ?

Does any fellow know how to compile siesta 4.0b parallely ? till now i am working on siesta series compiler and have no knowledge for its parallel version. your answers will be highly valuable.

14 October 2016 8,777 5 View

Vander wall potential in siesta ?

hii all i want to study a system in which two different carbon nanoform interact with each other using siesta code. But i have confusion in using vander wall potential parameter in my .fdf file....

22 July 2016 7,736 3 View

Fineness of real space grid ?

hii everyone i have read from some source that mesh cuff off parameter used in siesta input file is nothing but it represent the fineness of real space grid . can any one elaborate it and explain...

22 July 2016 7,983 1 View

DOS plot in siesta?

i am using SIESTA code but i am unable to understand how to predict DOS plots so Can any body explain how can i predict from DOS plot whether my optimized structure is mettalic or semiconducting...

24 May 2016 3,571 4 View

What is van der Waals potential? how can i generate vander wall interaction potential in SIESTA like pseudo potential ?

Can anybody explain how van der Waals potential is different from pseudo potential? how can I generate van der Waals potential in SIESTA ?

05 May 2016 8,725 4 View

How can we optimise a given complex at different temprature ?

I am using siesta code. in which i want to run my job at different temperature to find out the structure stability .how can i do that ?

26 March 2016 9,842 2 View

Does binding energy of any complex depends on number of atoms in the complex?

i am using SIESTA computational code. here i have seen binding energy of the system changes with change in number of atom in the system. can any body explain why this so?

16 March 2016 8,870 2 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?

07 March 2016 7,207 1 View

Can any body tell me the what projected density of states means in SIESTA input file?

Projected density of states and density of states

14 January 2016 1,194 3 View