Muhammad Sufyan Ramzan

3 Questions 12 Answers 0 Followers

Questions related from Muhammad Sufyan Ramzan

Including vdW's correction ( GRIMME /D2 or D3) make difference on final relaxed geometry ?

I have two cases where, (1). if we do structure optimization (ligand adsorption on a 2D-surface) without vdW's correction and followed by single point calculation when vdW's correction is...

10 October 2016 5,697 9 View

How can i make sure pseudo-hydrogen passivation is done properly ?

I am passivating the surface of a 2D-materials. For the calculation of charge on pseudo-hydrogen i used "Electron Counting Method" . After relaxing the structure in SIESTA now i want to make sure...

17 February 2016 7,881 4 View

How can I invoke vdW corrections D2. D3 or TS corrections in VASP using LDA-CA correlation function ?

I am calculation gas (NO2, NH3) binding with graphene using VASP. At first i used GGA_PBE but it gave no binding. Now i am using LDA_CA which gives good binding and i want to include GRIMME (D2...

06 December 2015 4,476 4 View