How To Install elk-lapw on Ubuntu

Posted on April 1, 2023 (Last modified on May 20, 2023 )

3 minutes • 502 words

Introduction

In this tutorial we learn how to install elk-lapw on Ubuntu.

What is `elk-lapw`

elk-lapw is:

Elk is an all-electron full-potential linearised augmented-plane wave (FP-LAPW) code. By not including pseudo-potentials, Elk can provide very reliable high-precision results and works for every chemical element. Features include:

FP-LAPW basis with local-orbitals
APW radial derivative matching to arbitrary orders at muffin-tin surface (super-LAPW, etc.)
Arbitrary number of local-orbitals allowed (all core states can be made valence for example)
Total energies resolved into components
Forces - including incomplete basis set (IBS) and core corrections work with spin-orbit coupling, non-collinear magnetism and LDA+U
LSDA, GGA and (potential-only) meta-GGA functionals available
LDA+U: fully localised limit (FLL), around mean field (AFM) and interpolation between the two; works with SOC, NCM and spin-spirals
Isolated molecules or periodic systems
Core states treated with the radial Dirac equation
Spin-orbit coupling (SOC) included in second-variational scheme
Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
Fixed spin-moment calculations (with SOC and NCM)
Time-dependent density functional theory (TDDFT) for linear optical response calculations
First-order optical response
Non-linear optical (NLO) second harmonic generation

Elk is parallelized via hybrid OpenMP/OpenMPI.

There are three methods to install elk-lapw on Ubuntu. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install elk-lapw Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install elk-lapw using apt-get by running the following command:

sudo apt-get -y install elk-lapw

Install elk-lapw Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install elk-lapw using apt by running the following command:

sudo apt -y install elk-lapw

Install elk-lapw Using aptitude

If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude using the following command.

sudo aptitude update

After updating apt database, We can install elk-lapw using aptitude by running the following command:

sudo aptitude -y install elk-lapw

How To Uninstall elk-lapw on Ubuntu

To uninstall only the elk-lapw package we can use the following command:

sudo apt-get remove elk-lapw

Uninstall elk-lapw And Its Dependencies

To uninstall elk-lapw and its dependencies that are no longer needed by Ubuntu, we can use the command below:

sudo apt-get -y autoremove elk-lapw

Remove elk-lapw Configurations and Data

To remove elk-lapw configuration and data from Ubuntu we can use the following command:

sudo apt-get -y purge elk-lapw

Remove elk-lapw configuration, data, and all of its dependencies

We can use the following command to remove elk-lapw configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge elk-lapw

Dependencies

elk-lapw have the following dependencies:

References

elk-lapw website

Summary

In this tutorial we learn how to install elk-lapw package on Ubuntu using different package management tools: apt, apt-get and aptitude.