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:"
date

A 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