This directory contains examples of PAW generation and testing.

In the input/ directory you will find some input files for ld1.x;
these input files were used to generate PAW datasets in autumn 2007
and spring 2008. The resulting datasets should be reasonably well
behaved and tested but, as the PAW implementation in ld1.x is still
young, they cannot be guaranteed to be 100% safe.

In the oxygen/ directory you will find an example on how to set up
a pseudopotential test for oxygen. 
The file gen.in is used to generate the dataset, test.in tests a few 
sample configurations, spin.in can be used to test a few configu-
rations in LSDA. Check that the results match the ones in oxygen/ref
directory.

Remember that testing a pseudopotential with ld1.x is useful, but
is not sufficient to prove its transferability.

The "test" script in this directory will generate all the datasets
and run the oxygen test, the outputs will be saved in the results/
directory. Furthermore it will use the script plot_dlog to generate
a graph of logarithmic derivative and partial wave expansion for
each input.

The resulting plots should be read as follow: for each
angular momentum, up to the maximum present in the atom, the
all-electron and pseudo logarithmic derivative are plotted, if the
pseudo-derivative has a divergence which is not present in the all-
electron one, there is probably a ghost state. The plot of plane-wave
expansion shows how good is the basis of localized wavefunctions
inside the augmentation spheres, it should never be higher than 0.1%
in the 0-2 Ry range.

If you wish to check that ld1.x is working correctly you can compare
results/ with reference/ and check that the results are the same.


