5. Quick Start

We describe here in details an example of cubic boron nitride “BN” on how to run structure prediction by CALYPSO. Here, VASP code was used for geometric structure optimization and total energy calculations. Please go to your working directory and do:

mkdir BN
cd BN
cp path-to-package/Examples/BN/* ./

The following necessary files should appear in the working directory:

input.dat

The CALYPSO input file

calypso.x

The executable file for structure prediction

submit.sh

Executable shell scripts to submit a job for geometry optimization

INCAR_*

VASP input file

POTCAR

VASP pseudopotential file

Now you are ready to run the program:

./calypso.x > caly.log &

After a successful run of the program, several VASP output files and a new directory named results will be generated in your working directory.