Quantum Espresso for Fermi softness

This package is modified based on QE and implements Fermi softness calculation.

What is Fermi softness (FS)?

Fermi softness is a property to accurately quantify chemical reactivity of solid surfaces developed by Prof. Lin Zhuang (Wuhan University). For more information, please refer to Angew. Chem. Int. Ed. 2016, 55, 6239-6243.

HOW TO USE

Install

./configure
make all

Submit task

General procedure can be found on ./PP/examples/FermiSoftness_example/fermi_softness.sh. You must get the wavefunction files before calculating Fermi softness (OPT -> SCF -> NSCF -> FS).

For more info, you can refer to the original repo (https://github.com/QEF/q-e).

Options

The input file for Fermi softness has following format. (example: ./PP/examples/FermiSoftness_example/HfN_111.fs.in)

&INPUTPP
	prefix = "*prefix of files saved by program pw.x*"
	outdir = "*directory containing the input data, i.e. the same as in pw.x*"
	filplot = "*file 'filplot' contains the quantity selected by plot_num*"
	plot_num = 23  ! this flag represents option of calculating Fermi softness
/

&PLOT
	iflag = 3  ! 3D plot
	fileout = "*Output file's name*"
	output_format = 6  ! cube file
/

You should submit the task with pp.x submodule.

pp.x -i xxx.fs.in > xxx.fs.out

You can find a gird file with the name of $fileout after calculation.

Visualization

You can project the Fermi softness value to a given surface using VMD.

Alternative source

If you find it too slow to clone this repo from Github, you can also download it from a mirror server.