ABINIT Discussion Forums

Last version of ABINIT for Windows - 6.6.3 runs very well in sequential and in parallel mode.
It wold be very useful to update for 64 bit Windows, with inclusion the PAW dataset generator.
The existing PAW datasets don't allow to calculate GaN with 3d-elements impurities, because
of the overlaping, that makes the evaluation process very instabile.

Hi Steve,

do you already try the version found on "http://ftp.abinit.org/abinit-6.6.2_i686_cygwin_gnu4.5.zip"

( it is a 64bit binary suitable for Windows 7 )

you can see the topics "http://forum.abinit.org/viewtopic.php?f=2&t=1022" for more infos

regards

jmb

Dear J.M. Beuken,
as I understoond, there is a possibility
to generate PAW datasets by means of ABINIT
6.6.3 for Windows 7, 64 bit?
The bin directory does not contain atompaw.exe file.
There is a need to generate PAW with a little smaller r_cut(PAW) value.
Best regards, Steve.

Abinit uses some of the same routines as atompaw but does not bundle it (it's a separate program with a separate developer, Natalie Holzwarth). It is also an open source code which you can download from her web site (linked also from the abinit web site), and compile and run on any platform you want.

It is meant the following:
Version 6.10.1
D.22 Upgraded version of AtomPAW (3.0.1.2) delivered as a plugin of ABINIT.
With respect, Steve.

Yes, the plug-in part means that there are code routines that abinit can use from the atompaw set (helps insure abinit compatibility with atompaw). It is not supposed to mean that the atompaw executable is built by the abinit make progress. To make the atompaw executable you need to compile it separately.

I tried to compile the ABINIT-files and AtomPAW-files using the Intel Compiler for Windows. As a result a huge number of errors, because of preprocessors, written in C style. And I understood that it is necessary to work in the environment of Linux.
Another way to get the PAWs is to deal with USPP, developed by David Vanderbilt. The program files have been written in FORTRAN 90, and Intel Compiler for Windows allows to make the executable file.
Many thanks to Prof. Zwanziger for the very nice and useful explanations.

Hi Steve,

if you want , you can try the "atompaw.exe" version 3.0.1 ( natif 64 bits windows binary )

link = http://ftp.abinit.org/atompaw.zip

good luck

jmb

I tried the program you're referring to generate PAW. It works.
I hope that I can get these long-awaited PAW. With respect and gratitude to J.-M. Beuken,
Steve.

I tried to run an example, devoted to
E(k) by means of GW with PAW.
I obtained the resuls, but the
gap in Si crystal was nearly 0.7 eV,
and with NCPP this value was 1.1 eV.
The needed file CORE was included.
I expect that GW with PAW would be
better, e.g. more precise.
Respects, Steve.