qeconvert

This is a basic script that will convert a cif file to an in file, already adding the CONTROL, ELECTRON, system parameters and K_points. The only thing left to do is to add the UPF file names in ATOMIC_SPECIES. Cif2Cell is assumed to be installed, it now also has the option to make a supercell.

How to use:

First make the file executable via

$chmod +x qeconvert

Then follow the following structure:

./qeconvert input.cif output.in

or (for supercells)

./qeconvert input.cif output.in scalex scaley scalez

or (for supercells with vacuum)

./qeconvert input.cif output.in scalex scaley scalez vacuumx vacuumy vacuumz

and even supercells surfaces (e.g 110) with vacuum

see ./qeconvert -h

How to use: extra

If you forget how to use it, I added a help entry, so just start the program with the -h flag as "qeconvert -h".

advice

Put this file in a directory listed in your path so it can just be called from anywhere like "qeconvert ..."

Known problems

When making the cif file yourself, you generally don't have an author added, this screws up the formatting a bit (it still works tho)