ABINIT¶
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) .
Usage¶
ABINIT module¶
ABINIT has to be loaded using Lmod prior to running it.
$ module load ABINIT
Once the module has been loaded you will need to set some enviroment variables:
You can also list all available versions using Lmod's spider command:
$ module spider ABINIT
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ABINIT: ABINIT/9.10.3-intel-2022a
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Description:
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic
solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
This module can be loaded directly: module load ABINIT/9.10.3-intel-2022a
Help:
Description
===========
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of
systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using
pseudopotentials and a planewave or wavelet basis.
More information
================
- Homepage: https://www.abinit.org/
Software version¶
Here you can check the available versions for ABINIT in the different clusters
ABINIT/8.4.4-intel-2017b
ABINIT/8.6.3-intel-2017b-Wannier90-2.1.0
ABINIT/8.6.3-intel-2017b
ABINIT/8.8.4-intel-2018a
ABINIT/8.9.3-intel-2017b
ABINIT/8.10.3-foss-2018b
ABINIT/8.10.3-intel-2018b
ABINIT/9.10.3-intel-2022a
ABINIT/9.6.2-intel-2022a
How to run ABINIT¶
Submission scripts should contain the following lines to run ABINIT:
Batch script for a parallel execution of ABINIT
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=ABINIT_JOB
#SBATCH --mem=200gb
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=5
#SBATCH --job-name=abinit-test
#SBATCH --output=output.%j.abinit-test
#SBATCH --time=00:10:00
#### SLURM task using 2 Nodes with 5 Processors per Node ABINIT test to run for 10 minutes.
module load ABINIT/9.6.2-intel-2022a
mpirun -np $SLURM_NTASKS -ppn $SLURM_NTASKS_PER_NODE abinit < test.files > test.log
Where:
-np: number of processes to use.-ppn: number of task per node.