14 Questions 10 Answers 0 Followers
Questions related from Amrish Sharma
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 498 3 View
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 4,890 1 View
I want to know, how the stacking arrangement of graphene affect its stability ?
06 June 2019 1,369 3 View
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 3,530 0 View
Can any body know how to get .xyz co-ordinates of ZnO with 16 atoms ?
11 November 2016 7,029 3 View
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 8,939 2 View
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 1,824 1 View
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 3,645 0 View
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 1,011 1 View
how binding energy explain the stability of complex ?
03 March 2016 6,166 8 View
is C40 fullerene experimentally exsist ? and what are its parameteres like band gap, binding energy?
03 March 2016 4,718 1 View
like meshcutt off PAO Energy shift DM.Mixing weight etc.
01 January 2016 2,503 4 View
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 5,083 3 View
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 8,136 5 View
