Interfacing MAPS with other first-principles codes

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

Once the first-principles code has terminated, the script should

• Create a file called energy containing the energy of the structure per unit cell of the structure (not the lattice) (this is what first-principles code usually give anyways).
• If the calculation fails, no energy file should not be created. Instead, an empty file called error should be created.

The above files must all reside in the current directory (from where the script was invoked). To follow the philosophy of the package, the additional input parameters (besides the structure geometry) needed by the first-principles code should be contained in a file called xxxx.wrap located one (or two) levels up in the directory hierarchy, relative to the current directory.

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.