Workshop on WIEN2k software

Objective of the workshop: To develop the skill of students to perform electronic structure calculations of solids by using WIEN2k software.

 

Dr. R.K. Sharma briefed the students about the development of WIEN code. He said that Wien is the first copyright version of the code based on a full potential LAPW code. He introduced WIEN2k which is a improve version in terms of speed, universality, user friendliness and new features. WIEN2k has features like iterative diagonalization, support for AFM and FSM calculations, wavefunction plotting etc.

He demonstrated how WIEN2k can be used for different applications. The students found this demonstration very interesting and now they will be able to work on WIEN2k software.

Outcome of the activity/event/seminar/workshop: Students will be able to perform electronic structure calculations of solids by using WIEN2k software like LDA, GGA, meta-GGA (libxc interface), LDA+U and EECE, orbital polarization, Hybrid-DFT, centro- or non-centrosymmetric cells (mode), all 230 spacegroups built in spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling, total energy, forces, equilibrium geometries, structure optimization, elastic constants, molecular dynamics, Phonons and fermi surfaces.