Md. Jahid Hasan Sagor

13 Questions 15 Answers 0 Followers

Questions related from Md. Jahid Hasan Sagor

How to generate average structure from an MD simulation?

Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file...

09 July 2024 9,197 1 View

What will be the better approach to calculation in Quantum Espresso?

I have seen during DFT calculation some authors comment that LDA/GGA functional overestimates/underestimates the band gap/lattice constant of some materials. Before going to the main calculation,...

26 June 2024 3,373 9 View

Convergence analysis of Temperature Dependent Lattice consatnt using CPMD?

I am trying to find out temperature dependent lattice constant (Silicon) using CPMD (NPT ensemble). If I want the lattice parameters at 300 K, should I set temp 300 K in both &cell and...

08 June 2024 4,540 0 View

How to find lattice constant (Si/GaAs/any material) at finite temperature using Car-Parrinello Molecular Dynamics (CPMD)?

Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)? Thank you

03 June 2024 4,356 4 View

What is the Scell meaning in CONTROL file of ShengBTE?

Hi, Here is the CONTROL file of ShengBTE. ********************* &allocations nelements=2, natoms=2, ngrid(:)=12 12 12 &end &crystal...

27 May 2024 2,710 0 View

How to make Quantum espresso input file from Vesta?

Hi, Attached here is the CIF file of CaCO3. I have opened it using Vesta and get the following data: %%%%%%%%%%% Title C Ca O3 Lattice type C Space group name Custom Space...

15 May 2024 6,532 5 View

How to get 192 of CeO2 atoms coordinates using Vesta?

Hi, Attached here is the CIF file of CeO2. One of the paper mentioned that they have used 192 CeO2 atoms constructed by 4*4*4 primitive cells. To generate the coordinates, I have opened it...

13 May 2024 7,886 5 View

Can anyone provide some guidelines in First-principles molecular dynamics (Quantum espresso)?

I want to calculate the mean square displacement of GaAs using CPMD. From the mean square displacement, I want to extract the configuration of atoms (e.g atomic position of Ga and As). Could...

09 January 2024 5,153 1 View

Is it valid to connect two graphene sheets considering Lennard-Jones potential through vacuum gap of 0.2 Angstrom?

0 I have modeled a graphene-vacuum-graphene system. Here two graphene sheets connected by L-J potential through vacuum gap (Phonon transfer through vacuum). I have simulated it considering 0.2 to...

15 October 2023 8,878 1 View

How to calculate Temp dependent optical properties?

I know how to calculate dielectric function using Quantum Espresso. It gives a result at 0 K. However, in my research I need a temperature dependent dielectric function. For example, 200K, 300K...

12 September 2023 879 4 View

GaAs Supercell (Quantum Espresso)?

Hello everyone, I am doing calculations on GaAs (Quantum Espresso). I want to generate a supercell of GaAs (containing four Ga and four As). &SYSTEM celldm(1) = 10.22 ATOMIC POSITIONS...

21 June 2023 9,372 1 View

How can I find out temperature dependent dielectric constant for Materials Au, Si, Graphene etc?

I know how to calculate dielectric constant by Quantum Espresso. But it gives the output at O K. If I want to find out the constant at room temperature, how can I do that? Can anyone explain with...

08 June 2023 2,775 1 View

Any resource about DFT Theory from First Principle Calculation?

How can I calculate Force Constant Matrix using DFT from First Principle? Any Guidelines? Also Which Software I may use?

02 September 2022 2,299 3 View