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JDFTx is a plane-wave density-functional theory (DFT) code used to perform Joint Density Functional Theory calculations

JDFTx is available as a module on Apocrita.


To run the default installed version of JDFTx, simply load the jdftx module:

module load jdftx

Example jobs

Serial job

Here is an example job running on 1 core and 1GB of memory:

#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G

module load jdftx

jdftx -i -o output.out