slabvacuum

A small package to create slab-vacuum-system cif files from those of bulks.

Installation

(You need to install python.)

From your terminal, execute

pip install git+https://github.com/ShotaNamerikawa/slabvacuum.git

How to use

A command to create a slab-vacuum cif file is automatically installed. You can create the files by

get_slab_cif <bulk_cif_file> <number_of_slab_layers> [--miller_index <miller_index> |--points_on_surface <points on surface in fractional coordinates>] 

This command creates layered.cif in the current directory.

• --miller_index or --points_on_surface must be specified.

• The atomic plane position specified by these parameters corresponds to the nearest distance vector from a slab to another slab.

• If --points_on_surface is given, you must pass at least 3 atomic positions the atomic plane passes in fractional coordinates. For example,

0 0 10 1 0 10 0 1 10

is interpreted as (0,0,10), (1,0,10), (0,1,10) points are on the atomic plane you want to set. If more than 3 points are given, the combination of points, for which corresponding atomic plane is the nearest is chosen.

• For other options, execute, in terminal,

get_slab_cif --help