St Th Jayawardane

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Questions related from St Th Jayawardane

How to modify and create a crystal structure (poscar file) for new compound using existing data?

can anybody help me to create a crystal structure using existing data? pls suggest suitable software and guide me.

02 December 2022 1,401 2 View

Could anybody help me to find POSCAR or cif file of Ag3BiI6, Ag3BiIS compounds for the VASp analysis?

09 July 2021 8,639 0 View

When converting cif file to POSCAR using VESTA , what is accurate selection ? can anybody explain me?

When converting cif file to POSCAR , what is accurate selection? can anybody explain me?

29 June 2021 2,710 0 View

Please explain this?

The linear tetrahedron method can not be used with the KPOINTS file

02 May 2021 4,617 0 View

How to calculate bandstructure using hybrid functionals in VASP?

I try to calculate the band gap using HSE, but couldn't plot the band plot, procedure is as follows. What's the error? Band structure calculation by using HSE 06 is completed in two steps 1....

01 January 1970 7,676 1 View