Showkat Mir

6 Questions 14 Answers 0 Followers

Questions related from Showkat Mir

How to define ShengBTE CONTRAL file ?

I want to calculate the lattice thermal conductivity of Bi2Te2Se. I calculated second-order Force constants using phonopy and third order force constants using Third_order.py.v.1.1.1. But when I...

07 April 2021 2,726 2 View

How to mention the oxidation state of a molecule in vasp?

I have an Iron complex in which Fe has oxidation state 3. I want to mention the oxidation state explicitly. Is there any way in vasp to mention the oxidation state of constituent atoms.

31 August 2016 5,507 4 View

How to fix the VDW_C6 andVDW_R0 parameters for an element in vasp?

Hi, I want to include vdw interactions in my calculation. But, in vasp, the defaults for VDW_C6 and VDW_R0 are defined only for elements in the first five rows of periodic table (i.e. H-Xe). My...

04 April 2016 1,437 1 View

How can I calculate effective mass, electrical and thermal conductivity through DFT?

Is it possible to calculate the effective mass, electrical conductivity and mobility of charge carriers using density functional theory? Also, how to obtain the thermal conductivity employing DFT...

29 January 2016 8,426 3 View

What is the significance of static dielectric constant?

what is the difference between static and high frequency dielectric constant. What role these constants play in the electronic devices?

27 January 2016 7,678 6 View

How can I solve my problem with ppin polarization calculations in medeA design?

I have a problem with spin polarised calculations in medeA vasp. All calculations with ISPIN = 2 stops with an error however, non magnetic calculations run successfully. The INCAR file and other...

22 October 2015 809 4 View