Older files (some of which contain example runs):
-
atompaw-4.1.1.0.tar.gz (5.5mb) 1/07/2021
Francois Jollet and Marc Torrent implemented the LDA-1/2 formalism
described in the publication --
The ABINIT project: Impact, environment and recent developments
Additionally, solutions to the full Dirac equations for all-electron
wavefunctions and densities are now available and have been used
by Nils Brouwer to evaluate spin-orbit and other effects in warm
dense matter.
- Mirror site for AtomPAW package on
github starting with version 4.1.0.6 thanks to Marc Torrent, who also updated the instructions for installation on Mac OS.
-
atompaw-4.1.0.6.tar.gz (5.5mb) 6/27/2019
Francois Jollet and Marc Torrent implemented a test of the atomic
pseudobasis functions for positive definite overlap matrix following
a suggestion by Dr. Brecht Vestichel of Synopsys, Denmark. The
eigenvalues of the overlap matrix in the basis of the projector functions
are evaluated and outputted to the (case) file. If any of them are
smaller than 10-10, the program stops with the suggestion
that the pseudobasis is incomplete. Additionally, core electron
and the corresponding pseudo core kinetic energy densities are now
calculated and outputted to the (case).xml file for possible use by
ABINIT.
-
atompaw-4.1.0.4.tar.gz (5.5mb) 9/2018 Introduced a check on the
charge density sent to the exchange-correlation functionals. This was
found to cause trouble when including the compensation charge
in the exchange-correlation functional as is done in the current
version of Quantum Espresso and in abinit running in the
usexcnhat mode. In these cases, when negative arguments of
the exchange-correlation functional is detected, no data file is
generated and the output gives the advice to change the
magnitude of the pseudo core density function (usually
accomplished by reducing the value of rcore).
Link to notes and
a short publication) on this subject.
-
atompaw-3.1.0.3.tar.gz (3.8mb) - January 2014 -
Older version of atompaw with
contributions from Marc Torrent and Francois Jollet as well as several
others.
-
atompaw-4.1.0.5.tar.gz (5.5mb) 12/2018 Marc Torrent modified
abinitinterface.F90 so that (case).abinit file correctly handles
the case of pbesol, compatable with abinit using libxc. Note that
the (case).abinit datasets are superceded by the (case).xml files.
-
atompaw-4.1.0.4.tar.gz (5.5mb) 9/2018 Introduced a check on the
charge density sent to the exchange-correlation functionals. This was
found to cause trouble when including the compensation charge
in the exchange-correlation functional as is done in the current
version of Quantum Espresso and in abinit running in the
usexcnhat mode. In these cases, when negative arguments of
the exchange-correlation functional is detected, no data file is
generated and the output gives the advice to change the
magnitude of the pseudo core density function.
Link to notes on this subject.
-
atompaw-4.1.0.3.tar.gz (5.5mb) 7/8/2018 Upgrade to the compatibility
with libxc made by Marc Torrent.
Thanks to Casey Brock (Vanderbilt U.) logderiv.l files
now also output the arctangents of the logderivatives, shifted by π for
continuity. Casey improved his "phase unwrapping
algorithm".
In general, comparison of the all-electron and pseudo values of
the shifted arctangents give a numerically smooth measure of the
ability of the PAW dataset to represent the wavefunctions.
Previously,
Marc Torrent modified
the code for compatibility with libxc versions ≤ 4,
(although the code is not yet ready
for META-GGA or hybrid functionals). The ./configure command
has been simplified. For example to compile with libxc, the
following command can be used:
./configure --enable-libxc --with-libxc-prefix="/path-to-libxc"
Similarly, a new prefix command has been added for the linear
algebra libraries:
./configure --with-linalg-prefix="/path-to-blas-lapack"
-
atompaw-4.1.0.2.tar.gz (5.4mb) 5/2018 Intermediate
update of the code mostly for libxc 4.1.1. Some bugs in this version
have been corrected in version 4.1.0.3.
-
atompaw-4.1.0.1.tar.gz (5.4mb) 3/8/2018 Marc Torrent modified
the code for compatibility with libxc v4.0.0,
although the code is not yet ready
for META-GGA or hybrid functionals). The ./configure command
has been simplified. For example to compile with libxc, the
following command can be used:
./configure --enable-libxc --with-libxc-prefix="/path-to-libxc"
Similarly, a new prefix command has been added for the linear
algebra libraries:
./configure --with-linalg-prefix="/path-to-blas-lapack"
-
atompaw-4.0.1.0.tar.gz (5.4mb) 9/9/2017 Marc Torrent modified
the code for compatibility with libxc v3.0.0 which has been tested
with LDA and GGA functionals (although the code is not yet ready
for META-GGA or hybrid functionals). The ./configure command
has been simplified. For example to compile with libxc, the
following command can be used:
./configure --enable-libxc --with-libxc-prefix="/path-to-libxc"
Similarly, a new prefix command has been added for the linear
algebra libraries:
./configure --with-linalg-prefix="/path-to-blas-lapack"
-
atompaw-4.0.0.14.tar.gz (5.4mb) 12/28/2016 NAWH corrected
the FINITE-NUCLEUS option for DFT calculations, allowing for models
2, 3, 4, and 5 described by Andrae in
Physics Reports 336 413-525 (2000) .
-
atompaw-4.0.0.13.tar.gz (5.4mb) 2/15/2016 Marc Torrent
introduced improvements to XML output for abinit and new option
for command line determination of version. MT also prepared
some notes
in text format or
in PDF format
to install atompaw under MacOS. In addition, NH made some slight
changes to the UPF output for Quantum Espresso towards compatibility
with libxc.
-
atompaw-4.0.0.12.tar.gz (5.4mb) 2/03/2015 Slight update of
new version of
atompaw code. In additon to previous
updates, added PBESOL output for Quantum Espresso interface
and added interface for SOCORRO.
-
atompaw-3.1.0.3.tar.gz (3.8mb)
Updated version of atompaw code
(01/03/2014 and 09/18/2013 -- Marc Torrent and Francois Jollet
introduced
improvements to the XML and abinit dataset generation routines;
07/09/2013 -- Marc Torrent introduced small corrections;
06/22/2013 -- Marc Torrent and Francois Jollet added a new option
for outputting a file in XML format according to the specifications
set up by the
GPAW group . The output file format is controled by
a menu at the end of the dataset:
2 for standard abinit output, 3 for quantum-espresso (UPF) output,
4 for XML output.)
(Older changes:
09/20/2012 -- Yann Pouillon updated the autotools for constructing
the tar file; 07/16/2012 -- Geoffrey Pourois
corrected GIPAW portion of pwscfinterface.f90; 06/26/12 --
NAWH corrected bug
in pwscfinterface.f90
on top of previous revisions on
06/13/12 and 04/14/12 by Marc Torrent), and previous changes
10/03/11 by Marc Torrent and Yann Pouillon updating interface
for use with LibXc. This version is still compatible with
pwscf including recent addition by
D. Ceresoli for gipaw calculations.
The
3.0+
versions have several features due largely to the magic of
Marc Torrent (CEA, France) and Yann Pouillon (ETSF, Spain) including
compatability for use with LibXC.
- The code package now complies with linux
installation standards.
- Using new options in the input file, datasets
for use with
abinit (replacing the need
to run the separate atompaw2abinit code) or
pwscf, quantum-espresso can be generated.
(For developing the UPF file for use with
pwscf,
help from Lorenzo Paulatto and Paolo Giannozzi
is gratefully acknowledged.)
- The use of atompaw with
LibXC library of exchange-correlation
functionals are now possible for generating
datasets for
abinit.
- Details are given in the
user's guide written by Marc Torrent.
- Some details concerning choices of the shapes of compensation
charge
densities have been clarified as explained in a recent
publication.
- Simple
gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
atompaw-4.0.0.10.tar.gz (5.4mb) 8/22/2014: Slight update of
new version
atompaw code. Corrections from 4.0.0.8 version include
updated versions of xml output as specified on
"standard" webpage.
Note that ABINIT
now reads xml formatted atomic data files as well as the abinit
"proprietary" formatted atomic data files.
Quantum Espresso is continuing to use its
"UPF" formatted atomic data files. With the use of keywords, the atompaw
code can output the atomic data in any or all of these formats.
Marc Torrent introduced some computer compatibility
updates to the atompaw in version 4.0.0.10. In addition,
core-core and core-valence Fock exchange terms are
provided in anticipation of their use in "exact" exchange and
hybrid calculations (with thanks to Jens Jørgen Mortensen).
( Note: full testing of exchange terms
is not yet complete.)
-
atompaw-4.0.0.8.tar.gz (5.4mb)
new version
atompaw code with solver and coretailpoints bugs corrected;
updated version of xml interface (but not completely tested. (01/17/2014).
-
Atompaw versions with minor changes:
atompaw-3.1.0.0.tar.gz (3.7mb)
atompaw-3.0.1.9.tar.gz (3.7mb)
atompaw-3.0.1.8.tar.gz (3.7mb)
atompaw-3.0.1.7.tar.gz (3.7mb)
atompaw-3.0.1.6.tar.gz (3.7mb)
atompaw-3.0.1.5.tar.gz (3.7mb)
atompaw-3.0.1.4.tar.gz (3.7mb)
-
atompaw-3.0.1.3.tar.gz (3.7mb)
Updated version of atompaw code (10/03/11 -- slightly
revised from 6/22/11 with addition to pwscf interface introduced by
D. Ceresoli for gipaw calculations. (Thanks also to G. Lopez and T.
Thonhauser for help checking the resulting UPF files.)
The
3.0+
versions have several features due largely to the magic of
Marc Torrent (CEA, France) and Yann Pouillon (ETSF, Spain) including
compatability for use with LibXC.
-
atompaw-3.0.1.2.tar.gz (3.7mb)
Updated version of atompaw code (6/22/11 -- very slightly
revised from 12/13/10 with small correction to pwscf interface (NAWH),
compability for use with LibXC (MT), and version number updates (YP)). The
3.0+
versions have several features due largely to the magic of
Marc Torrent (CEA, France) and Yann Pouillon (ETSF, Spain).
-
atompaw_2.3.tar.gz (0.7mb)
Updated version of atompaw code (05/12/10) with new options
for compatibility with abinit code
versions 6.1 and higher. The update concerns the treatment of the
argument of the exchange-correlation functional. The pwpaw code
and optionally the
6.1+ abinit code construct the argument from the
sum of the pseudo core and valence densities. Older
versions and optionally 6.1+ abinit also include the valence compensation
charge in this argument which can occasionally cause numerical
inaccuracies as discussed in the manuscript
draft.
An "unofficial" version of the
Atompaw2abinit (3.3.0)
program written by Marc Torrent and Francois Jollet
is consistent with this new version
of atompaw. This program prepares input to
abinit from either [atom].atomicdata
or [atom].[exc].xml outputs of atompaw; the official version
is available from the
abinit website.
Marc Torrent has prepared a
manual for the atompaw code (with the new options).
General notes on the atompaw, pwpaw, and abinit
implementations of PAW are
also
available. (For some general
comments see archive.)
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
atompaw_2.2.patched.tgz (0.2mb)
Updated version of atompaw code (09/02/07) with
examples designated as Version 2.2.patched, as slightly modified by
Marc Torrent 1/09 to stabilize GGA functional. This version as a few additional
options developed by Marc Torrent with one more example.
The tar file contains an "unofficial" version of the Atompaw2abinit (3.2.0)
program to prepare input to abinit from either [atom].atomicdata
or [atom].[exc].xml outputs of atompaw written by
Marc Torrent and Francois Jollet which is also available from the
abinit website.
Marc Torrent has prepared a
manual for the atompaw code (with the new options).
General notes on the atompaw, pwpaw, and abinit implementations of PAW are
also
available. (For some general
comments see archive.)
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
- pwpaw_2.3.tar.gz (0.4 mb) Updated
12/23/2009 with very minor changes to some plotting routines and the
addition of a BSD license file.
-
122106pwpaw.tar.gz (0.4mb)
This version of pwpaw is compatibible with the new options in
atompaw, reading the new form of the [atom].atomicdata files. In
addition,
several bugs were fixed.
-
atompaw_2.2.tar.gz (0.2mb)
Updated version of atompaw code (09/02/07) with
examples designated as Version 2.2. This version as a few additional
options developed by Marc Torrent with one more example.
The tar file contains an "unofficial" version of the Atompaw2abinit (3.2.0)
program to prepare input to abinit from either [atom].atomicdata
or [atom].[exc].xml outputs of atompaw written by
Marc Torrent and Francois Jollet which is also available from the
abinit website.
Marc Torrent has prepared a
manual for the atompaw code (with the new options).
General notes on the atompaw, pwpaw, and abinit implementations of PAW are
also
available. (For some general
comments see archive.)
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
atompaw_2.1.tar.gz(0.2mb)
Updated version of atompaw code (02/16/07) with
examples designated as Version 2.1 which has very minor corrections
from 2.0 version.
In addition to several bug fixes
(including a significant error in the GGA equations),
Marc Torrent has introduced several new options.
-
atompaw_2.0.tar.gz (0.2mb)
Updated version of atompaw code with
examples designated as Version 2.0. In addition to several bug fixes
(including a significant error in the GGA equations),
Marc Torrent has introduced several new options which are explained in a
manual available on the
abinit web page.
The tar file contains an "unofficial" version of the Atompaw2abinit
program to prepare input to abinit from either [atom].atomicdata
or [atom].[exc].xml outputs of atompaw. A more complete version of
Atompaw2abinit is
being developed by Marc Torrent and Francois Jollet will be available from the
abinit website.
In addition to the
manual prepared by Marc Torrent, notes on the method are
available. (For some general
comments see archive.)
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
071206atompaw.tar.gz (1.8mb)
Updated version of atompaw code with
examples. Thanks to Marc Torrent and Francois Jollet, this version is
fully compatible with the abinit code
and the tar file contains an "unofficial" version of the Atompaw2abinit
program to prepare input to abinit from either [atom].atomicdata
or [atom].[exc].xml outputs of atompaw. A more complete version of
Atompaw2abinit
being developed by Marc Torrent and will be available from the
abinit website.
The xml output from atompaw is now in compliance with the
pawxml.xhtml standard maintained by Jens Jörgen Morgensen.
Other changes include the capability
of using a logarithmic grid for evaluating and storing the radial functions,
the possibility of solving scalar relativistic equations instead of
the non-relativistic Schrödinger equation, and the possibility
of choosing a squared sinc OR a Gaussian shape function for representing
the compensation charge (thanks to a suggestion by Peter Blöchl).
[Note: Because of the way that the abinit code evaluates the
long-range Coulombic contributions, it is important that the
compensation charge density is well localized within the augmentation
sphere. Therefore, in using the Gaussian shape function in the
abinit code, it is important to adjust the Gaussian width parameter
accordingly.]
In addition, we have simplified the keywords, while keeping the most common
old versions for backward compatibility.
As explained in the
notes listed below, the first step of the calculation is to determine
a local pseudopotential based on the norm-conserving formalism of Troulliers
and Martins. The second step is to construct basis and projector functions forthe smaller values of l according to either
Peter Blöchl's scheme
(keyword: BLOECHL) or
David Vanderbilt's scheme (keyword: VANDERBILT) from the
ultra-soft pseudopotential formalism.
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
071206pwpaw.tar.gz (2.8mb)
This version of pwpaw is compatibible with the new options in
atompaw, reading the new form of the [atom].atomicdata files. In
addition,
several bugs were fixed.
-
012406atompaw.tar.gz (3.3mb)
Updated version of atompaw code with
examples. In this version, we have added output to the [atom].atomicdata
file that can be used with abinit code.
A program to convert between pwpaw and abinit format is
being developed by Marc Torrent. In the mean time, an temporary version
is available .
In addition, we have added an option to calculate the basis and projector
functions in a way that is similar to the one used by David Vanderbilt's
ultra-soft
pseudopotentials. In our experience, this scheme can lead to
more rapidly converging calculations. Details are given in the
notes listed below. The xml output of this program needs work.
Simple gnuplot scripts are available to help analyze
some of the outputs of the atompaw program.
-
020406pwpaw.tgz (3.1mb) In this version, thanks to help from Alan
Wright, we have improved the G-space convergence by ensuring that the
pseudowavefunctions are represented by all wavevectors such that
|k+G| < Gcut. We now have excellent agreement with socorro
and abinit total using the same projector and basis functions and the
same values of Gcut. Minor improvements to example files.
-
012406pwpaw.tar.gz (4.0mb) Updated version
of pwpaw code with examples. Minor changed for compatibility with
the additional output in the [atom].atomicdata files. Also reduced redundant
output for restart files.
111605atompaw.tar.gz (1.8mb)
Slightly updated version of atompaw code with
examples. (See 01/08/05 version
for details.) Small bug fix since 082605 version.
-
082605pwpaw.tar.gz (2.4 mb) Revised version (08/26/05)
of pwpaw code with examples, implementing option to treat spin
dependence and also implementing more convenient restart files.
- Notes on new atompaw
implementation
-
082605atompaw.tar.gz (1.8mb)
Slightly updated version of atompaw code with
examples. (See 01/08/05 version
for details.)
-
010805coretailatompaw.tar.gz (1mb)
New version (01/08/05) of atompaw code
with examples. New features include the use of
a pseudo-core density to treat the frozen core density
contributions which extend beyond rc as described
in the updated notes
and the creation
of output ([label].xml) in the xml format developed by the
Fsatom group and described
on the web page:
http://www.fysik.dtu.dk/campos/atomic_setup/paw_setup.html.
Also included is xmlpaw which uses Alan Tackett's fortran
code to interpret the [label].xml file and create an input
file [label].atomicdata.fromxml to be used by pwpaw program.
The xmlpaw program is currently very primitive and
limited to linear grid input.
-
010805coretailpwpaw.tar.gz (0.3 mb) Revised version (01/08/05)
of pwpaw code with example, implementing coretail contributions.
-
081304pwpaw.tar.gz (0.3 mb) Revised version (08/13/04)
of pwpaw code with minor bug fix.
-
072204atompaw.tar.gz (0.01 mb)
New version (07/22/04) of atompaw code
with better
options for constructing Vloc(r)
and better coding, as described in these
notes.
The resulting output
file [case].atomicdata contains a new entry with keyword
'VLOCFUN' for listing the
radial form of Vloc(r). Tar file contains example
inputs and outputs for a few atoms.
-
071304pwpaw.tar.gz (0.3 mb) Revised version (07/13/04)
of pwpaw code
for compatibility
with new atompaw output and a few bug fixes.
-
071304atompaw.tar.gz (0.01 mb)
- 050704atompaw.tar.gz (0.01 mb)
- 043004pwpaw.tar.gz (0.3 mb)
- update070903.tar.gz (3.0 mb)
Updated atompaw and pwpaw codes (070903).
Changes were introduced to atompaw by Francois Jollet and Marc Torrent
for compatibility with
the Abinit code. Also, the calculation
of the Vloc amplitude was automated for the recommended procedure. Tar
file also contains some sample input and output data for atompaw
and updated versions
of the gnuplot scripts. Correction to pwpaw code fixes bug in charges.f90
subroutine (thanks to HuangYuan).
Executable files compiled with absoft Pro Fortran 8.0 (2 mb).
- update011003.tar.gz (0.4 mb)
Updated pwpaw and atompaw codes (011003).
Bug fix in Simpson's rule integrator; compatibility with absoft compiler.
- update061302.tar.gz (0.4 mb)
Updated pwpaw code (06/13/02).
Bug fix in wavefunction storage routines; stabilization of
bandstructure mode. atompaw code also included, but not changed since
051402 update.
- update051402.tar.gz (0.3 mb)
Updated atompaw and pwpaw codes (05/14/02).
Minor corrections to GGA code; VHartree matrix elements symmetrized.
Unused libraries removed.
- update010802.tar.gz (0.7 mb)
Updated atompaw and pwpaw codes (01/08/02)
. Corrects some convergence bugs in atompaw and some gga bugs in pwpaw.
- gga.tar.gz
(1.9 mb) Updated atompaw and pwpaw code with examples (8/25/01)
New version supports both LDA and GGA calculations.
- pwpawcodeupdate.050301.tar.gz
(0.3 mb) Updated source code (5/3/01)
- atompaw.tar.gz (1.2 mb)
- pwpaw.tar.gz (16.7 mb)
(Updated 11/10/00)