exciting
- Axel Keller
- xinwu
Description
The exciting code is an open-source, all-electron full-potential code for first-principles electronic-structure calculations based on the LAPW+lo method. It is widely used for its high precision in solving the Kohn-Sham equations of Density Functional Theory (DFT).
More information
- Homepage: https://exciting-code.org
Available Versions of exciting
Version | Module | Available on |
|---|---|---|
neon-21-intel-2023b | phys/exciting/neon-21-intel-2023b | Noctua 2 |
neon-21-foss-2024a | phys/exciting/neon-21-foss-2024a | Noctua 2 |
neon-21-foss-2023b | phys/exciting/neon-21-foss-2023b | Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
Usage Hints for exciting
If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.
Job Submission on Noctua 2
To submit jobs for the exciting code on Noctua 2, use the following SLURM job script as a template:
#!/bin/bash
#SBATCH -J "exciting_test_cal" # Job name
#SBATCH -t 2:00:00 # Walltime (2 hours)
#SBATCH -N 2 # Number of nodes
#SBATCH --exclusive # Exclusive node access
#SBATCH --ntasks-per-node=32 # Tasks per node
#SBATCH --cpus-per-task=4 # CPUs per task
# Load exciting module
module reset
module load phys/exciting/neon-21-intel-2023b
# Set OpenMP environment variables
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export OMP_PROC_BIND=true
# Run the exciting calculation
srun exciting -inp input.xml > log.out
# Print job completion time
echo "Job completed at:"
dateA typical input file for exciting (input.xml) looks like the following:
<input>
<title>Silicon</title>
<structure speciespath="./">
<crystal>
<basevect>5.13 5.13 0.00</basevect>
<basevect>5.13 0.00 5.13</basevect>
<basevect>0.00 5.13 5.13</basevect>
</crystal>
<species speciesfile="Si.xml" rmt="2.1">
<atom coord="0.00 0.00 0.00"></atom>
<atom coord="0.25 0.25 0.25"></atom>
</species>
</structure>
<groundstate
do="fromscratch"
rgkmax="7.0"
ngridk="3 3 3"
xctype="LDA_PW"
>
</groundstate>
</input>Further Information
the official website of exciting: https://exciting-code.org