BigDFT

BigDFT is a DFT program designed to compute Electronic Structures in Parallel

Introduction

BigDFT is a Computational Materials Science program designed to leverage Density Functional Theory to compute Electronic Structures of materials. The program uses Wavelets for its basis set and pseudopotentials in its calculations. BigDFT contains several other related packages which are listed on the RCC Website.

Using BigDFT on RCC Resources

BigDFT contains a number of different programs and commands that can be used. In order to run BigDFT component programs, the GNU OpenMPI module needs to be loaded. To do this, simply type module load gnu-openmpi and the commands for BigDFT will become available. For a complete list of commands and for a tutorial on how to do BigDFT runs, please refer to the manual page for BigDFT. A basic BigDFT run requires only an output file to be specified as the program has numerous defaults built in and will automatically look for an input file if one is not specified. To do a basic BigDFT run on a login node, simply run the command bigdft test_input.xyz > bdft_outfile. Here, test_input.xyz is a file containing positions of the atoms being computed. Running this will generate a number of output files including the bdft_outfile which will contain the output that would otherwise have gone to the screen. Examples and test input files can be found a the tutorials page for BigDFT. This can be submitted to SLURM using a submit script like the one below.

#! /bin/bash
#SBATCH -J BigDFT_TestRun
#SBATCH -n 4
#SBATCH -p genacc_q
#SBATCH -t 00:10:00
#SBATCH --mail-type=ALL

module load gnu-openmpi
mpirun -np 4 bigdft test_input.xyz > bdft_outfile