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A library of ultrasoft and PAW pseudopotentials
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ChangeLog
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PP_list.md
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README.md
_config.yml
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clean_all Try to make the scripts working when ./ is not in the current path. Sep 27, 2012
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nc_ps_collection.job Norm conserving Ge PP commented. Feb 14, 2017
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paw_ps_collection.job
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paw_ps_test.job Same thing for Y. Sep 18, 2015
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paw_ps_test_low.job Lanthanides PPs and tests moved to the new files. Corrected a few of … Dec 6, 2013
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us_lan_collection.job
us_lan_test.job
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us_ps_low.job Lanthanides PPs and tests moved to the new files. Corrected a few of … Dec 6, 2013
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README.md

pslibrary-logo

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.

The main distribution web page for pslibrary is here. Some help and updated information on these pseudopotentials can be found here).

License: GPL v2

USAGE

To generate the pseudopotentials, you need to change the file QE_path inserting the path to the QE package. 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

December 2011


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


Version 0.3.1:

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

December 2011


Pseudopotential tests

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


LICENSE

All the material included in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

These programs are distributed in the hope that they will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.

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