ATAT

The Alloy-Theoretic Automated Toolkit (ATAT)

ATAT is a tool that was developed by Axel van de Walle (see https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/).

Installation on HiperGator

Untar and unzip the toolkit in your chosen directory.

tar -xzvf POSMat.tar.gz

In the atat directory modify the first line in the makefile to point to your home directory, eg.:

BINDIR=$//ufrc/<groupname>/<username>/bin/

Type

make 

And if there are no errors proceed with

make install

The $PATH in your ~/.bash.rc file should also include:

export PATH="/ufrc/<groupname>/<username>/bin:$PATH"

Interface between MAPS and VASP:

Type

ezvasp

and then edit the ~/.ezvasp.rc file to point to the location of the potential files in your directory, eg.:

#!/bin/csh

#enter name of vasp executable here

set VASPCMD="vasp_std"

#enter the directories containing the pseudopotentials here

set POTLDA="/ufrc/<groupname>/<username>/potentials/LDA"

set POTGGA="/ufrc/<groupname>/<username>/potentials/GGA"

set POTPAWLDA="/ufrc/<groupname>/<username>/potentials/LDA"

set POTPAWGGA="/ufrc/<groupname>/<username>/potentials/GGA"

set POTPAWPBE="/ufrc/<groupname>/<username>/potentials/GGA"

Submission script:

coming soon