Pranav kumar

Member for 3 years, 1 month
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Chennai, Tamil Nadu, India

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Answers

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Score Activity Newest

14

Python script for convergence test

May 27, 2021

10

LAMMPS: Why does the NVT fix vary in temprature step-by-step even though I am giving an initial and final temp of 1500K?

Oct 27, 2022

8

What are some open-source codes that can generate potentials?

Apr 14, 2022

8

Is it possible to use multiple files to define eam potential in LAMMPS?

Jul 11, 2022

8

How to run multiples VASP files named as POSCAR-XYZ

Aug 17, 2021

Questions

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16

How may I create an interatomic potential using DFT?

Jun 14, 2021

8

Calculation of linear coefficient of thermal expansion using VASP-Phonopy for Hexagonal material

Mar 27, 2021

7

Case study : Symmetry operation between VASP and Quantum espresso

Nov 4, 2021

7

Scaling and speed-up of real-space DFT calculations using finite elements approach

Apr 30, 2022

7

Calculation of ionization energy for an alloy

Sep 21, 2021

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vasp

137

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density-functional-theory

114

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quantum-espresso

52

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16

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lammps

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11

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python

32

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5

posts

Reputation

+45

Are the cell parameters found after doing a 'vc-relax' calculation the ones used to calculate the material properties?

+20

Different Output from lammps cpu vs gpu

+10

Case study: KPOINT and band parallelization in Quantum ESPRESSO

+10

Standard Practice for Relaxation, Band Structure and Density of States Calculations wrt smearing method

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