Afshin Arjhangmehr

4 Questions 6 Answers 0 Followers

Questions related from Afshin Arjhangmehr

How to convert Quantum-espresso's output file to VASP OUTCAR?

Hi, Is is possible to convert an output file of QE to VASP's OUTCAR? All recommendations are appreciated.

11 May 2018 194 6 View

Fitting DFT calculated parameters in an EAM/alloy format?

Dear all, I have calculated necessary parameters including elastic constants, specific heat, equilibrium lattice constants, cohesive energies, migration and formation energies of defects and ......

22 November 2016 8,682 5 View

Zr-H and Zr-He eam/fs potential file for LAMMPS?

Greetings, A quick guide to access Zr-H and Zr-He (hydrogen and helium diffusion in Zr) eam/fs potentials suitable for LAMMPS will be appreciated. Regards Afshin

28 June 2016 8,007 10 View

DFT calculations of defect properties using Quantum Espresso?

Deal all, I want to calculate defect properties (i.e. formation energies and migration barriers, ...) in vanadium using DFT- Quantum Espresso, and I am wondering which of the available...

19 May 2016 9,945 3 View