CASTEPconv

Overview

CASTEPconv Python script designed to automate the process of calculating system convergence with cutoff energy and kpoints against final energy, forces, and stresses.

Versions 0.9.5, 1.0.1 and 1.0.2 are installed on the CSF.

Restrictions on use

There are no restrictions on accessing this software.

Set up procedure

To access the software you must first load the modulefile:

module load apps/binapps/castepconv/1.0.2
module load apps/binapps/castepconv/1.0.1
module load apps/binapps/castepconv/0.9.5

This will automatically load the python 2.7.1 modulefile.

Running the application

It is strongly recommended that you read the short user guide by running the following command on the login node:

evince $CASTEPCONV_HOME/doc/user_guide.pdf

The CASTEPconv command is a python script that is run using:

castepconv.py options seedname

The following file must be present in the directory where you run the script:

• seedname.cell

Additional optional files can also be present in the directory:

• seedname.param – specify additional parameters (e.g., redefined convergence criteria for SCF iterations, add dispersion correction etc.)
• seedname.conv – to control the convergence of the job itself.

The castepconv.py script can be run from within your own jobscript. It will eventually run CASTEP and so you must have loaded the appropriate CASTEP modulefile so that CASTEP will run correctly. The CASTEP command executed by the castepconv.py script is defined in the seedname.conv file by the line:

running_command: castep.serial <seedname>

You can change this if your castep command is different – here we use castep.serial. But you must keep the <seedname> keyword exactly as written. Do not replace it with your own filename. We will let the castepconv.py script do the replacement instead. It won’t work if you enter your own filename here!

An alternative method of running the castepconv.py script is to allow it to submit jobs to the batch queues. This means that the castepconv.py script should be run on the login node. You must still write a jobscript in the usual manner for CASTEP and copy it to the directory from where you will be running the python script. Any instances of the string <seedname> in your jobscript will be replaced with the seedname specified on the castepconv.py command-line. You should then edit your seedname.conv file and set the following parameters

running_command: qsub <seedname>
submission script: my_jobscript

The optional options before the seedname can be used to override settings in the seedname.conv file (currently only the convergence_task keyword can be overridden).

Serial batch job submission

Make sure you have the castepconv modulefile loaded AND the CASTEP modulefile for the version of CASTEP you wish to use. Then create a batch submission script, for example:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd             # Job will run from the current directory
#$ -V               # Job will inherit current environment settings

castepconv.py seedname
                    #
                    # Ensure you have written a seedname.conv file

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Tutorial

The User Guide contains a simple tutorial. The example files for the tutorial are available by running the following command on the login node:

cp $CASTEPCONV_HOME/example/* .          # The . at the end is important

Further info

• The User Guide is available via

  evince $CASTEPCONV_HOME/doc/user_guide.pdf
  

Updates

None.