Ashwin S ---

4 Questions 6 Answers 0 Followers

Questions related from Ashwin S ---

How to choose the acoustic sum rule (asr) for Phonon calculations in Quantum Espresso ?

1) I would like to know how to choose the acoustic sum rule for phonon calculation in Quantum Espresso for polar materials and also for any materials in general. 2) Based on what criteria we have...

18 November 2020 4,648 3 View

How to choose the values of nk1, nk2, nk3 in DOS file for phonon DOS calculation ?

I would like to know how to choose the correct value of nk1, nk2, nk3 ? in DOS file while doing calculations for phonon density of states in QUANTUM ESPRESSO for any material in general and...

18 November 2020 3,031 4 View

I heard that by plotting graph between lattice constant and total energy the energy minima gives the lattice constant ?

So I did t6he same thing by specifying the range of LC in LC.sh script and run the script file in SIESTA.. But one particular value in that range of lattice constant has not come. i.e. the program...

27 August 2020 2,632 0 View

How to choose a pseudopotential having hybrid XC functionals in QUANTUM ESPRESSO?

For example:- If we choose a pseudopotential of the kind K.pbe-spn-kjpaw_psl.1.0.0.UPF. Here K denotes Potassium. pbe denotes (Perdew Burke Ernzerhof) recipe of GGA. Similarly how to choose a...

13 August 2020 2,795 4 View