Srikanth Balijapelly

6 Questions 7 Answers 0 Followers

Questions related from Srikanth Balijapelly

Bader charge analysis using VASP?

After doing the Bader charge analysis, using below summed CHGCAR file, chgsum.pl AECCAR0 AECCAR2 bader CHGCAR -ref CHGCAR_sum bader net charge on atoms is different, i.e no two atoms have the...

29 April 2021 5,754 2 View

How to run spin polarized calculations in quantum espresso?

I would like to run spin polarized calculation using quantum espresso. Is it important to add spin polarization in calculating the wavefunction cutoff, K point convergence and geometrical...

18 November 2020 7,918 2 View

How to describe mixed occupancies in the Quantum espresso input file?

I am having trouble describing partial occupancy in the input file. One of the site is occupied by two atoms with (50% occupancy). when I generate input file, the other atom is getting ignored....

20 April 2020 9,568 3 View

How to write input file for sumpdos.x in quuantum espresso?

I want to sum the PDOS generated by projwfc. how to write an input file to sum those pdos according to the atoms and orbitals?

01 April 2020 6,501 3 View

What is the significance of total energy obtained through SCF convergence in Quantum espresso(QE)?

what is the meaning total energy derived form SCF convergence using quantum espresso DFT calculations why the values are negative and huge for some crystalline solids?

27 March 2020 711 9 View

Why Zreal and Z img are not same while measuring the impedance of solid electrolytes?

While measuring the ionic conductivity of Solid electrolyte Zimg and Zreal are way off. Can anyone explain the reason behind this? and also the low frequency tail is never crossing the X axis(Zreal).

04 July 2019 3,544 2 View