Sufyan M. Shaikh

3 Questions 5 Answers 0 Followers

Questions related from Sufyan M. Shaikh

How do you quantify the lattice distortion from XRD?

Is it the FWHM in the Raidal Distribution Function OR Pair Distribution Function? Is it the XRD peak width (after separating all the other peak broadening)? Can you quantify the lattice distortion...

15 March 2022 8,167 9 View

Which ISIF tag is correct in VASP with selective dynamics ON?

top 2 and bottom 2 layers as : F F F middle layers as : F F T Which is correct ISIF=3 or ISIF=2? I only want the middle layers to relax in Z-direction.

06 July 2020 4,856 6 View

How to calculate SQS having local ordering?

I have a supercell having dimensions of about 6 A x 6 A x 30 A. It has 48 atoms out of which the central 12 atoms are fixed (local ordering). I am using MCSQS of ATAT to generate the SQS but it is...

04 June 2020 4,608 0 View