Exciting

Description

exciting is an ab initio code that implements density-functional theory (DFT), capable of reaching the precision of micro Hartree. As its name suggests, exciting has a strong focus on excited-state properties. Among its features are:

• G0W0 approximation;
• Solution to the Bethe-Salpeter equation (BSE), to compute optical properties;
• Time-dependent DFT (TDDFT) in both frequency and time domains;
• Density-functional perturbation theory for lattice vibrations.

exciting is an open-source code, released under the GPL license.

More information is found on the official website: https://exciting-code.org/

Modules

exciting is currently available only on Lise. The standard species files deployed with exciting are located in $EXCITING_SPECIES. If you wish to use a different set, please refer to the manual.

The most recent compiled version is neon, and it has been built using with the intel-oneapi compiler (v. 2021.2) and linked to Intel MKL (including FFTW). N.B.: exciting fluorine is also available.

The exciting module depends on impi/2021.7.1.

Example Jobscripts

#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --job-name=exciting
  
module load impi/2021.7.1
# Load exciting neon
# If you want to use fluorine, replace with exciting/009-fluorine
module load exciting/010-neon
  
# Set the number of OpenMP threads as given by the SLURM parameter "cpus-per-task"
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
   
# Adjust the maximum stack size of OpenMP threads
export OMP_STACKSIZE=512m
  
# Do not use the CPU binding provided by slurm
export SLURM_CPU_BIND=none
   
# Binding OpenMP threads
export OMP_PLACES=cores
export OMP_PROC_BIND=close
   
# Binding MPI tasks
export I_MPI_PIN=yes
export I_MPI_PIN_DOMAIN=omp
export I_MPI_PIN_CELL=core
  
mpirun exciting