Older files (some of which contain example runs):
<ul>
<li>
<a href="atompaw_2.1.tar.gz"> atompaw_2.1.tar.gz</a>(0.2mb)
Updated version of <i> atompaw </i> 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.
<Li>
<a href="atompaw_2.0.tar.gz"> atompaw_2.0.tar.gz </a>(0.2mb)
Updated version of <i> atompaw </i> 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
 <a href='http://www.abinit.org'>abinit</a> web page.
The tar file contains an "unofficial" version of the Atompaw2abinit
 program to prepare input to <i> abinit</i> 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
<a href='http://www.abinit.org'>abinit</a> website.
In addition to the
<a href='http://www.abinit.org/PAW/AtomPAW2Abinit-Manual-html/atompawUG.pdf'>
manual </a> prepared by Marc Torrent, notes on the method are
<a href="./notes/atompaw/atompawEqns.pdf"> available</a>.  (For some general
comments see <a href="archive.html#notesarchive">archive</a>.)
Simple <a href="./plot"> gnuplot scripts </a> are available to help analyze
some of the outputs of the atompaw program.
<li>
<a href="071206atompaw.tar.gz">
071206atompaw.tar.gz</a> (1.8mb)
<a name="notesarchive">
Updated version of <i> atompaw </i> code with
examples.   Thanks to Marc Torrent and Francois Jollet, this version is
fully compatible with the  <a href='http://www.abinit.org'>abinit</a> code
and the tar file contains an "unofficial" version of the Atompaw2abinit
 program to prepare input to <i> abinit</i> 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
<a href='http://www.abinit.org'>abinit</a> website.
The xml output from atompaw is now in compliance with the
<a href="http://dcwww.camp.dtu.dk/campos//pawxml/pawxml.xhtml">
pawxml.xhtml </a> standard maintained by Jens J&ouml;rgen 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 Schr&ouml;dinger 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 Bl&ouml;chl).
[Note: Because of the way that the <i>abinit</i> 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
<i>abinit</i> 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
<a href="./notes/atompaw/atompawEqns.pdf">
notes </a> 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 <i>l</i> according to either
<a href="http://www.pt.tu-clausthal.de/atp/">
Peter Bl&ouml;chl's </a> scheme
(keyword: BLOECHL)  or
<a href='http://www.physics.rutgers.edu/~dhv/uspp/'>
David Vanderbilt's </a> scheme (keyword: VANDERBILT) from the
ultra-soft pseudopotential formalism.
Simple <a href="./plot"> gnuplot scripts </a> are available to help analyze
some of the outputs of the atompaw program.</a>
<li ><a href="071206pwpaw.tar.gz">
 071206pwpaw.tar.gz </a> (2.8mb)
This version of <i>pwpaw</i> is compatibible with the new options in
<i>atompaw</i>, reading the new form of the [atom].atomicdata files.  In
addition,
  several bugs were fixed.

<li>
<a href="012406atompaw.tar.gz">
012406atompaw.tar.gz</a> (3.3mb)
Updated version of <i> atompaw </i> code with
examples.   In this version, we have added output to the [atom].atomicdata
file that can be used with <a href='http://www.abinit.org'>abinit</a> code.
A program to convert between <i>pwpaw</i> and <i> abinit</i> format is
being developed by Marc Torrent.   In the mean time, an temporary version
is <a href="unofficialatompaw2abinit.tar.gz"> available </a>.
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
<a href='http://www.physics.rutgers.edu/~dhv/uspp/'> ultra-soft
pseudopotentials</a>.   In our experience, this scheme can lead to
more rapidly converging calculations.   Details are given in the
<a href="./notes/atompaw/atompawEqns.pdf">
notes </a> listed below.   The xml output of this program needs work.
Simple <a href="./plot"> gnuplot scripts </a> are available to help analyze
some of the outputs of the atompaw program.
<li><a href="020406pwpaw.tgz">
 020406pwpaw.tgz </a> (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| < G<sub>cut</sub>.   We now have excellent agreement with socorro
and abinit total  using the same projector and basis functions and the
same values of  G<sub>cut</sub>.   Minor improvements to example files.
<li><a href="012406pwpaw.tar.gz">
 012406pwpaw.tar.gz </a> (4.0mb)  Updated version
of <i>pwpaw</i> code with examples. Minor changed for compatibility with
the additional output in the [atom].atomicdata files.   Also reduced redundant
output for restart files.
<a href="111605atompaw.tar.gz">
111605atompaw.tar.gz</a> (1.8mb)
Slightly updated version of <i> atompaw </i> code with
examples.  (See <a href='./archive.html'> 01/08/05 version</a>
for details.)  Small bug fix since 082605 version.
<li><a href="082605pwpaw.tar.gz">
 082605pwpaw.tar.gz </a> (2.4 mb)  Revised version (08/26/05)
of <i>pwpaw</i> code with examples, implementing option to treat spin
dependence and also implementing more convenient restart files.
<li><a href="./notes/newatompawupdate.pdf"> Notes on new atompaw
implementation</a>
<li> <a href="082605atompaw.tar.gz">
082605atompaw.tar.gz</a> (1.8mb)
Slightly updated version of <i> atompaw </i> code with
examples.  (See <a href='./archive.html'> 01/08/05 version</a>
for details.)
<li> <a href="010805coretailatompaw.tar.gz">
010805coretailatompaw.tar.gz</a> (1mb)
New version (01/08/05) of <i>atompaw</i> 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 <a href="./notes/coretail.pdf">notes</a>
 and the creation
 of output ([label].xml) in the xml format developed by the
 <a href="http://www.fsatom.org">Fsatom</a> group and described
 on the web page:
 <a href="http://www.fysik.dtu.dk/campos/atomic_setup/paw_setup.html">
 http://www.fysik.dtu.dk/campos/atomic_setup/paw_setup.html</a>.
 Also included is <i>xmlpaw</i> 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 <i>pwpaw</i> program.
 The <i>xmlpaw</i> program is currently very primitive and
 limited to linear grid input.
<li><a href="010805coretailpwpaw.tar.gz">
 010805coretailpwpaw.tar.gz (0.3 mb) </a> Revised version (01/08/05)
of <i>pwpaw</i> code with example, implementing coretail contributions.
<li><a href="081304pwpaw.tar.gz"> 
 081304pwpaw.tar.gz (0.3 mb) </a> Revised version (08/13/04) 
of pwpaw code with minor bug fix.
<li> <a href="072204atompaw.tar.gz"> 
 072204atompaw.tar.gz (0.01 mb) </a> 
New version (07/22/04) of atompaw code
 with better 
options for constructing V<sub>loc</sub>(r)
and better coding, as described in these 
<a href="./notes/atompawupdate.pdf"> notes</a>.
  The resulting output
file [case].atomicdata contains a new entry with keyword 
'VLOCFUN' for listing the
radial form of V<sub>loc</sub>(r).  Tar file contains example
inputs and outputs for a few atoms.
<li><a href="071304pwpaw.tar.gz"> 
 071304pwpaw.tar.gz (0.3 mb) </a> Revised version (07/13/04) 
of pwpaw code 
for compatibility
with new atompaw output and a few bug fixes.
<li> <a href="071304atompaw.tar.gz"> 
 071304atompaw.tar.gz (0.01 mb) </a> 
<li> <a href="050704atompaw.tar.gz"> 050704atompaw.tar.gz (0.01 mb) </a>
<li><a href="043004pwpaw.tar.gz">  043004pwpaw.tar.gz (0.3 mb) </a>
<li> <a href="update070903.tar.gz"> update070903.tar.gz</a> (3.0 mb)
 Updated atompaw and pwpaw  codes (070903). 
Changes were introduced to atompaw by Francois Jollet and Marc Torrent 
for compatibility with 
the <a href="http://www.abinit.org"> Abinit code. </a> 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). <br>
 <a href="absoftexecutables.tar.gz">
Executable files compiled with absoft Pro Fortran 8.0 </a> (2 mb).
<li> <a href="update011003.tar.gz"> update011003.tar.gz</a> (0.4 mb)
 Updated pwpaw and atompaw codes (011003).
Bug fix in Simpson's rule integrator; compatibility with absoft compiler. 
<li> <a href="update061302.tar.gz"> update061302.tar.gz</a> (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.
<li> <a href="update051402.tar.gz"> update051402.tar.gz</a> (0.3 mb)
Updated atompaw and pwpaw codes (05/14/02).
 Minor corrections to GGA code; VHartree matrix elements symmetrized. 
Unused libraries removed.
<li> <a href="update010802.tar.gz"> update010802.tar.gz</a> (0.7 mb)
<font color="black">Updated atompaw and pwpaw codes (01/08/02)
</font>. Corrects some convergence bugs in atompaw and some gga bugs in pwpaw.
<li> <a href="gga.tar.gz"> gga.tar.gz</a>
 (1.9 mb)  Updated atompaw and pwpaw code with examples (8/25/01) 
 New version supports both LDA and GGA calculations.
<li> <a href="pwpawcodeupdate.050301.tar.gz"> pwpawcodeupdate.050301.tar.gz</a>
 (0.3 mb) <font color="black"> Updated source code (5/3/01) </font>
<li> <a href="atompaw.tar.gz">atompaw.tar.gz</a> (1.2 mb)
<li> <a href="pwpaw.tar.gz">pwpaw.tar.gz</a> (16.7 mb)
(Updated 11/10/00)
</ul>