atat-mirror/glue/vasp/readme

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2023-08-31 20:30:18 +02:00
This directory contains what is needed to glue maps and vasp together.
Here are the functions of each file
runstruct_vasp: main script that does everything needed to get the energy of
a structure. It needs the files below.
cleanvasp: cleanup the results of a vasp run
ezvasp: user-friendly front-end to vasp (ezvasp -h for help)
ezvasp.txt: help file printed by ezvasp -h must reside where ezvasp is.
vasp.wrap: A file called vasp.wrap residing in the directory where maps is
started is needed to specify the parameters of the all runs.
This is an example of such file.