Dibya Prakash Rai

17 Questions 78 Answers 0 Followers

Questions related from Dibya Prakash Rai

Why the Erro comes in SCF when running SOC+U using Quantum Espresso 7.3?

Hi all, I encountered an error while running SCF with SOC+U using Quantum Espresso 7.3. Here is the error%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error...

10 March 2024 9,171 4 View

Is it possible to calculate Spin Hall conductivity (SHC) of spin-polarized sysytem without performing SOC using Wannier90?

Hi All, I am using Quantum Espresso 7.2 and Waiannier90 3.1. When I try to calculate Spin hall conductivity with wannier90/postw90. I got error like Error: Problem opening input file...

15 January 2024 5,575 2 View

How to solve this in CRYSTAL17 "ERROR RHOLSK BASIS SET LINEARLY DEPENDENT"?

While calculating the elastic properties of interface CsPbBr3-PbTiO3 i faced this error. "ERROR **** RHOLSK **** BASIS SET LINEARLY DEPENDENT" Kindly help me to solve this error in...

11 February 2023 5,941 2 View

What is the importance of wide Half-Metallic band gap?

Respected All! May I know the importance of large band gap in half-metallic compound? For example if Co2FeAl gives wider band gap in spin down as compared to Co2MnAl, what can be concluded? or...

23 March 2018 6,040 3 View

How to calculate Curie temperature using SPRKKR code?

I want to calculate the Curie temperature of Heusler compounds using KKR code. Can you provide me case.inp file that contain a switch for calculating Curie temperature?

14 March 2017 694 3 View

How to merge two structures to make one slab above another using octave?

I want to make slab of two structures having same lattice constant to avoid lattice mismatch. How to make a single structure putting two structures together , one slab above another using octave?

04 September 2016 8,259 7 View

How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ?

I have created a Fe nano-crystal from a supercell method 3x3x3 with 20 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of...

22 April 2016 5,452 11 View

Can anyone suggest how to calculate formation energy of a crystal?

I have successfully completed the SCF of doped system (Zr2Hf1-2-2Ta2NiSn) using GGA (code-wien2k). I have checked the SCF file and found the energy value :ENE= -45496.7895 Ry. Hwo to calculate...

07 October 2015 1,400 10 View

Why is the thermoelectric efficiency higher in layered structures?

Why do layered structures of TE materials give higher values of thermo-electric efficiency in comparison to doped materials, even though the band energy is more dense (near Fermi level) in doped...

10 October 2014 4,498 4 View

What is the reason for negative Fermi Energy in thin film?

In all bulk calculation the ground state Fermi energy is positive within FP-LAPW method (WIEN2K). Surprisingly, the Fermi energy for thin film is negative. What is the reason for negative Fermi...

01 September 2014 7,404 3 View

How can I calculate the NMR chemical shift?

Has anyone calculate the NMR shifts using WIEN2K code?

29 July 2014 7,987 4 View

Why did the mBJ potential did not increase the band gap in HfNiSn and ZrNiSn (c=1.31210)?

I have calculated the energy band gap of half-Heusler compounds HfNiSn and ZrNiSn (space group F43m) within GGA and TB-mBJ. In most of the previous reports the band gaps are increased with the...

08 July 2014 1,874 0 View

Why is there an error error in factorization (BOltzTrap)?

I am trying to calculate the transport properties of an Fe2MnCrSi compound. While executing BoltzTrap, I encounter some error like "error in factorization". Kindly tell me how to solve this problem.

23 May 2014 9,568 11 View

What is the proper explanation for derivative discontinuity which accounts in TB-mBJ potential?

The derivative discontinuity is the difference of experimental band gap and KS band gap. May I know how to explain this discontinuity term? Please suggests any related article/literature.

25 March 2014 4,471 1 View

Can we make nano crystals (quantum dots) and perform its electronic structure calculation in wien2k?

09 January 2014 203 6 View

What is the procedure to make a thin film and to do its calculation in wien2k?

Can anyone provide the procedure?

23 December 2013 6,646 16 View

I am concerned about the band gap of transition metal based compounds. My question is which is preferable to study them with LDA+U or mBJ?

Heusler compounds.

04 October 2013 8,840 7 View