JDFTx¶
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.
Usage¶
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:
#!/bin/bash
#$ -cwd
#$ -j y
#$ -pe smp 1
#$ -l h_rt=1:0:0
#$ -l h_vmem=1G
module load jdftx
jdftx -i input.in -o output.out