Optimization of Density

We can easily perform a density optimization using dftpy script with a config.ini file.

$ python -m dftpy config.ini

This is a simple example of config.ini:

[JOB]
task = Optdensity
calctype = Both Force Stress

[PATH]
pppath = ../DATA/
cellpath = ../DATA/

[MATH]
linearie = T
linearii = T

[PP]
Al = al.lda.recpot

[CELL]
cellfile = fcc.vasp

[GRID]
spacing = 0.20

[DENSITY]
densityoutput = den.xsf

[EXC]
xc = LDA

[KEDF]
kedf = TFvW
x = 1.0
y = 1.0

[OPT]
method = TN
maxiter = 200
econv = 1e-6