How to download and install SIESTA code ( siesta-4.1-b4 version )

Before that we have to add the path to the ~/.bashrc file

#---------Siesta path----------------------------------
export SIROOT=/home/algerien/abinitio/siesta-4.1-b4/Obj
export PATH=$PATH:$SIROOT
#---------------------------------------------------------

Downloading

siesta-4.1-b4.tar.gz

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4/Obj> cp gfortran.make arch.make

Prerequisites

doxygen

libreadline5.dev (for Ubuntu) or libreadline5.devel (for Opensuse)

Please download the files and place them in this folder:
/home/algerien1970/abinitio/siesta-4.1-b4/Docs

flook-0.7.0.tar.gz

zlib-1.2.11.tar.gz

hdf5-1.8.21.tar.bz2

netcdf-c-4.6.1.tar.gz

netcdf-fortran-4.4.4.tar.gz

To install these packages we need to untar the tar files, rename them with the same name and execute the following scripts

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4/Docs> ./install_flook.bash

Add the following lines to the bottom of arch.make file ( lines created by the script )

INCFLAGS += -I/home/algerien1970/abinitio/siesta-4.1-b4/Docs/build/flook/0.7.0/include
LDFLAGS += -L/home/algerien1970/abinitio/siesta-4.1-b4/Docs/build/flook/0.7.0/lib -Wl,-rpath=/home/algerien1970/abinitio/siesta-4.1-b4/Docs/build/flook/0.7.0/lib
LIBS += -lflookall -ldl
COMP_LIBS += libfdict.a
FPPFLAGS += -DSIESTA__FLOOK

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4/Docs> ./install_netcdf4.bash

Please add the following to the BOTTOM of your arch.make file ( lines created by the script )

INCFLAGS += -I/home/algerien/abinitio/siesta-4.1-b4/Docs/build/netcdf/4.6.1/include
LDFLAGS += -L/home/algerien/abinitio/siesta-4.1-b4/Docs/build/zlib/1.2.11/lib -Wl,-rpath=/home/algerien/abinitio/siesta-4.1-b4/Docs/build/zlib/1.2.11/lib
LDFLAGS += -L/home/algerien/abinitio/siesta-4.1-b4/Docs/build/hdf5/1.8.21/lib64 -Wl,-rpath=/home/algerien/abinitio/siesta-4.1-b4/Docs/build/hdf5/1.8.21/lib64
LDFLAGS += -L/home/algerien/abinitio/siesta-4.1-b4/Docs/build/netcdf/4.6.1/lib64 -Wl,-rpath=/home/algerien/abinitio/siesta-4.1-b4/Docs/build/netcdf/4.6.1/lib64
LIBS += -lnetcdff -lnetcdf -lhdf5_hl -lhdf5 -lz
COMP_LIBS += libncdf.a libfdict.a
FPPFLAGS += -DCDF -DNCDF -DNCDF_4

Installing

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4/Obj>   sh ../Src/obj_setup.sh

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4/Obj> make

To install utilities execute the following script

/home/algerien/abinitio/siesta-4.1-b4/Util> ./build_all.sh

/home/algerien/abinitio/siesta-4.1-b4/Util> ./dep_all.sh

For a better calculation, it is convenient to create a directory called bin and copy the executables inside it and before that we need to modify the path as follows:

#---------Siesta path----------------------------------
export SIROOT=/home/algerien/abinitio/siesta-4.1-b4/bin
export PATH=$PATH:$SIROOT

#---------------------------------------------------------

and source the ~/.bashrc file

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4> source ~/.bashrc

algerien@linux-ml0a:~/abinitio/siesta-4.1-b4> mkdir bin

> sudo cp /home/algerien/abinitio/siesta-4.1-b4/Obj/siesta  $SIROOT/siesta
> sudo cp /home/algerien/abinitio/siesta-4.1-b4/Util/Bands/gnubands  $SIROOT/gnubands
> sudo cp /home/algerien/abinitio/siesta-4.1-b4/Util/Bands/eigfat2plot  $SIROOT/eigfat2plot
> sudo cp /home/algerien/abinitio/siesta-4.1-b4/Util/Eig2DOS/Eig2DOS  $SIROOT/EigDOS