You need to provide a command (e.g. a shell script) called runstruct_xxxx, where xxxx is any name of your choice. This script should read, from the current directory , the file str.out describing the geometry of the structure and create the appropriate input files for the first-principles code. It should then execute the command(s) needed to run the code. If a multiple machine environment is used, the script should use the first argument passed to the script ($1) as command prefix to put in front of any command in order for them to be run on a remote machine. That is, if the first-principle code is called "myfp" the script should execute
$1 myfp |
As a starting point to write this script, have a look at the file atat/glue/vasp/runstruct_vasp.
At the moment, interfaces to Abinit, Castep, Quantum Espresso, Siesta, GULP are already included with the distribution in the subdirectory atat/glue/. Examples of input files are also given.
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM