This directory contains a collection of input files for the ld1.x
atomic code which is distributed with the Quantum ESPRESSO package
(See http://www.quantum-espresso.org).
It allows the generation of PAW data-sets or US pseudopotentials,
scalar relativistic or fully relativistic, for several elements. 
To generate the pseudopotentials, you need to change the file make_ps 
inserting the path to the QE package.
(June 2013: The path to the QE_package must now be changed only inside the
file QE_path)
Then give the command:

. ./make_all_ps

to create the PPs for the pz, pbe, rel-pz and rel-pbe functionals,
or enter in a "functional" directory and give the command:

. ../make_ps

The UPF pseudopotentials will appear in the directory
 functional/PSEUDOPOTENTIALS. 
See the file Modules/funct.f90 in the QE distribution for a list of the
available functionals. 
NB: Only LDA or GGA PPs can be created by the ld1.x code. Hybrid 
functionals or meta-GGA PPs are not presently available.

If you need a PP for one element, change the variable 

element='all'

with the element name (examples Si, C., Fe, etc.) at the beginning of the
make_ps file. 

Andrea Dal Corso
Dec. 2011

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Version 1.0.0:

This is a new version of the pslibrary. The entire library has been rewritten
building on previous experience so many PPs are equivalent to those in 
pslibrary.0.3.1. PPs are available for all elements up to Pu (Z=94). There 
are still PAW and US PPs. Two sets of files are provided:

paw_ps_high.job, 
us_ps_high.job 

contain the most accurate PP. These PPs have the highest number of semicore 
states and smaller cut-off radii. They usually require a high kinetic-energy 
cut-off and should be reserved for special applications. Check inside the 
UPF PP file for an indication of the required kinetic energy cut-off. 

paw_ps_low.job, 
us_ps_low.job 

contain PPs that are optimized for low kinetic energy cut-offs at the price 
of a lower accuracy. These are PPs with less semicore states and larger cut-off 
radii. The target of the _low library is convergence at 40 Ry kinetic energy 
cut-off, with some exceptions that converge between 40 Ry and 50 Ry. If the 
_low library does not contain any PP for a given element, 
it means that the PP in the _high library converges with a kinetic energy 
cut-off lower than 40 Ry or between 40 Ry and 50 Ry.

The names of these PPs follow the same logic of previous versions of pslibrary
with version number updated to 1.0.0 and the presence of semicore states
indicated with spdf, n means NLCC. One (or two) letters l, mean that this is
a low (or very low) kinetic energy cut-off PP and that a PP with
the same semicore states but smaller cut-off radii or more nonlocal 
projectors exists.

Note that you need QE with svn version higher than 10479 to generate the PPs 
in pslibrary.1.0.0.

The PPs can be tested with the tests available in the files

paw_ps_test_high.job  us_ps_test_high.job
paw_ps_test_low.job   us_ps_test_low.job

That are used by the commands

. ./make_all_test

or entering in the directories and giving the command

.. ./make_test

The PPs of pslibrary.0.3.1 or older are still available but in order
to generate them you need to uncomment the lines inside make_ps.
The lanthanides PPs of pslibrary.0.3.1 are no more available, and
are substituted by those of pslibrary.1.0.0.

Andrea Dal Corso
December 2013

----------------------------------------------------------------------------

Note that these pseudopotentials are experimental. 
By default, only PAW data-sets and US-PPs that are in 

 paw_ps_collection.job
 us_ps_collection.job

are generated. These PPs have been tested in some cases and no error 
has been reported so far. The PPs that were in pslibrary.0.1 
(See ChangeLog file) have been tested extensively, the others are 
under test right now. Only the pz, pbe, rel-pz and rel-pbe functionals
have been tested. Please report any problem that you find with 
other functionals.

PAW data-sets and US-PPs that are in

paw_ps_collection_tot.job
us_ps_collection_tot.job

have not been tested or if tested have been found to have at least
one problem (mainly in the FR case). However a few bugs have been found 
in the pw.x code and some of the apparent PP problems might be now corrected. 
To generate these PPs you need to enter in the make_ps file and uncomment
the appropriate line.

PAW data-sets and US-PPs that are in

paw_ps_collection_alt.job
us_ps_collection_alt.job

are alternative data sets that might have a different number of valence
states with respect to the data set in the main distribution file.
They are not compiled by default. To generate them you need to enter in the 
make_ps file and uncomment the appropriate line.

For testing purposes, starting with version 0.2.1 also the TM norm 
conserving radii are distributed. 
(NB: these radii have been originally imported from the file
distributed with the Troullier and Martins (TM) atomic code.
See http://bohr.inesc-mn.pt/~jlm/pseudo.html
but they have not been tested. The file is maintained so improvements are 
continuously made. However the status of this part of the library is far 
from complete.)
To generate these PPs you need to enter in the make_ps file and uncomment
the appropriate line.

Please report to the pw_forum or to me any problem that you find. 

Andrea Dal Corso
Dic. 2011
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Starting from version 0.3.1, pslibrary contains a set of scripts to test 
the pseudopotentials. To run these tests give the command

. ./make_all_test

This command checks the PPs in the directories pz, pbe, rel-pz, and rel-pbe.
To test other functionals enter in the appropriate directory and
give the command:

. ../make_test

In order to test the PPs of the _alt, _tot or _lan files 
you need to uncomment the appropriate line inside the make_test script.

Note that starting from version 0.3.1 the path to QE must be specified in
the file QE_path and no more inside make_ps or make_test.

It is also possible to specify a list of elements in make_ps and make_test.

Version 0.3.1 contains two new input files:

paw_lan_collection.job
us_lan_collection.job

These files contain a collection of PP inputs for Lanthanides with
fixed f occupations. f electrons are frozen in the core.
The PPs with with spdn or spn extensions have 4f electrons in the core
and can be generated starting from the configuration 4f^n5d^0 (divalent state) 
or 4f^{n-1}5d^1 (trivalent state). spdn PPs are trivalent. spn PPs are 
divalent and are available only for a few Lanthanides. 
Uncomment the appropriate line in make_ps if you want to test these PPs.
The PPs are very experimental. They have been tested only on the metals
and seem to be ghost-free, but be very careful with them or wait for the
next release before using them.

Andrea Dal Corso
July 2013
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