The ABINIT Users Mailing List ( CLOSED )

[Alain Jacques <ajs.jacques@gmail.com>]

Hello JSun,

Abinit is developed under Unix; the Windows version (available at
http://www.etsf.be/downloads/ETSF_softlib/Windows_binaries/abinit-5.8.4.zip)
is a port of the code under Windows with cygwin. So the Windows version
behaves like the Unix one; most of the documentation will work as
described - and for example the content of the tutorials at
http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/welcome.html

First operation ... install the software. I have bundled Abinit with all
the necessary dll dependencies, a Unix aware editor (winvi) and a
classic plotting application (gnuplot). Unzip the distribution
package to recreate the directories; place them wherever you want to.
Under the abinit directory you'll find abinit-5.8.4, gnuplot and vi
subdirectories.

Second operation ... let's try a small test - in fact the first part of
the tutorial 1 (i.e. compute the pseudo total energy and some associated
quantities of the hydrogen molecule as in
http://www.abinit.org/documentation/helpfiles/for-v5.8/tutorial/lesson_1.html).
Open a command prompt (Start>Run ... and type CMD), change directory to
where abinit lives and create a test directory with a mkdir test. Change
to test and copy the files ..\abinit-5.8.4\tests\tutorial\Input\t11.in,
..\abinit-5.8.4\tests\tutorial\Input\t1x.files and the pseudopotential
file ..\abinit-5.8.4\Psps_for_tests\01h.pspgth to your test directory.
Abinit can be executed interactively or provided the input data from a
text file ... it is the purpose of the t1x.files that has to be modified
here to reflect the new directory structure. Open the winvi32.exe
editor, load the t1x.files and modify its content to

t11.in
t1x.out
t1xi
t1xo
t1x
01h.pspgth

Which means that t11.in contains the Abinit parameters and variables,
t1x.out is the output file, the next 3 are input/output templates and
01h.pspgth the hydrogen pseudopotential. Now save the edited file under
the same name.
Still in your test directory, invoke abinis and feed t1x.files into it
(and pipe the output to test.log for easier reading) with the command
..\abinit-5.8.4\bin\abinis <t1x.files >test.log
It will compute for a few seconds. Look in your test directory and
display the test.log text file to see the output messages of Abinit. You
will also find there the density, eigenvalues, wavefunctions files as
listed below.

10/29/2009  01:11 PM    <DIR>          .
10/29/2009  01:11 PM    <DIR>          ..
10/29/2009  01:00 PM               378 01h.pspgth
10/29/2009  01:00 PM             2,525 t11.in
10/29/2009  01:09 PM                40 t1x.files
10/29/2009  01:11 PM            16,473 t1x.out
10/29/2009  01:11 PM             5,021 t1xo_DDB
10/29/2009  01:11 PM           217,634 t1xo_DEN
10/29/2009  01:11 PM               232 t1xo_EIG
10/29/2009  01:11 PM            34,798 t1xo_WFK
10/29/2009  01:11 PM            23,638 test.log
               9 File(s)        300,739 bytes

Good luck (and patience) for learning Abinit - look in
http://www.abinit.org/documentation/helpfiles/for-v5.8/users/bibliography.html
for useful papers and books (the book Electronic Structure: Basic Theory
and Practical Methods from Richard Martin is highly recommended)


Kind regards,

Alain



孙敬泽 wrote:
> I am a new ueser of ABINIT. I downloaded the binaries for windows. I wonder 
> how to
> run the abinis and do some test runnings. Could you kindly give me some 
> ideas on
> this?
> J Sun
>
>
>