idocx / q-e

Modified QE for Fermi softness calculation

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.