How to download, install and configure the lithium release

Downloading

To download the lithium version click on the following link:

exciting.wdfiles.com/local--files/lithium/exciting.lithium.tar.gz

http://exciting.wikidot.com/lithium

Requirements

Fortran90 compiler (tested compilers are listed on Supported platforms)
perl: Get Perl
xmlib2, xsltlib: Get xsltproc
gnu make

Compiling

To compile it follow the following steps

- Unpack the package

algerien-1970@linux-huzz:~> tar xvf exciting.lithium.tar.gz

- enter to exciting repertory

algerien-1970@linux-huzz:~> cd exciting

- Configure with make

algerien-1970@linux-huzz:~/exciting> make

The compilation script allows you to choose a compiler and other preferences. For the purpose of using exciting within this and the other tutorials, choose gfortran, no k-point parallelization support, and no SMP support. Pay attention that the (yes/No) choice implies typing a full word and not just the first letter.

Makefile:13: build/make.inc: No such file or directory
perl ./setup.pl
---------------------------------------------------------
1 AIX.xlf.poe.essl
2 CrayXT6
3 g95
4 g95.mac
5 gfortran
6 ifort
7 ifort.XE
8 ifort.mpi.mkl
9 ifort64.mkl

Enter the number of the platform that suites your system best:  5

You use the makefile from:

 build/platforms/make.inc.gfortran

If the compilation fails, edit "build/make.inc" and execute "make" again.

If you have MPI installed you can build exciting with k-point parallelization support.

Build MPI binary ? (yes/No)  No

If you have multithreaded BLAS/LAPACK installed you can build exciting with SMP support.

Build SMP lib binary (yes/No)  No
cd build/serial; make 
…

If the compilation step was successful, the binary file excitingser should be available in the /home/exciting-tutorial/exciting/bin directory.

$ ls /home/exciting-tutorial/exciting/bin
.  ..  excitingser  spacegroup  species  stateconvert  stateinfo

Configuring: Setting environment variables

The next instructions have to be executed only once before starting your first tutorial!

Very important: Before starting, the following shell variables must be set by the user

EXCITINGROOT = Directory where exciting has been downloaded, e.g.: /home/exciting-tutorial/exciting .
EXCITINGBIN = Path to the exciting executable files.
EXCITINGRUNDIR = Scratch directory used for running calculation by some exciting scripts. Example of definition: /home/exciting-tutorial/tmpdir .
EXCITINGSCRIPTS = Directory where the scripts are downloaded, defined as $EXCITINGROOT/excitingscripts .
EXCITINGATAT = Directory containing scripts for ATAT@exciting, defined as $EXCITINGSCRIPTS/ATAT@exciting .
EXCITINGASE = Directory containing the ASE tool, defined as $EXCITINGSCRIPTS/ase .
EXCITINGVISUAL = Directory containing several visualization templates.
ATATROOT = Directory containing the ATAT package, defined as $EXCITINGSCRIPTS/atat .
TIMEFORMAT = Output format for writing on the screen the running elapsed time, used in some script.

The setting of these variables can be done in a bash shell. In order to do this, edit the ~/.bashrc file in your $HOME directory (or create the file if it does not exist yet). Then, append the following lines to the ~/.bashrc file.

#=====================================================================================
# The following shell variables are needed for executing scripts in exciting tutorials
# 
export EXCITINGROOT=/home/algerien1970/exciting
export EXCITINGBIN=$EXCITINGROOT/bin
export EXCITINGRUNDIR=/home/tutorials/tmpdir
export EXCITINGSCRIPTS=$EXCITINGROOT/excitingscripts
export EXCITINGATAT=$EXCITINGSCRIPTS/ATAT@exciting
export EXCITINGASE=$EXCITINGSCRIPTS/ase
export EXCITINGVISUAL=$EXCITINGROOT/xml/visualizationtemplates
export ATATROOT=$EXCITINGSCRIPTS/atat
#-------------------------------------------------------------------------------------
export TIMEFORMAT="   Elapsed time = %0lR"
#-------------------------------------------------------------------------------------
export PYTHONPATH=$PYTHONPATH:$EXCITINGASE
export PATH=$PATH:$EXCITINGSCRIPTS:$EXCITINGBIN
export PATH=$PATH:$EXCITINGATAT:$EXCITINGASE/tools
#=====================================================================================

Please note again: Explicit paths given above (such as /home/exciting-tutorial/exciting and /home/exciting-tutorial/tmpdir) are only valid as examples which can be changed by the user to the appropriate ones. In order to activate changes, any time you modify the ~/.bashrc file, you have to start a new shell or source ~/.bashrc.