How To Install elk-lapw on Debian 11
Introduction
In this tutorial we learn how to install elk-lapw
on Debian 11.
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 Debian 11. 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 Debian. 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 Debian 11
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 Debian 11, 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 Debian 11 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:
- libblas3
- libc6
- libfftw3-double3
- libgcc-s1
- libgfortran5
- libgomp1
- liblapack3
- libopenmpi3
- libxc5
- mpi-default-bin
References
Summary
In this tutorial we learn how to install elk-lapw
package on Debian 11 using different package management tools: apt
, apt-get
and aptitude
.