How to install and configure WIEN2k in Ubuntu x64 ( or any other platform linux x64 )
the first thing is the system x64 | la première chose est le système 64
& Download the package from http://www.wien2k.at/index.html
Open terminal or Type Ctrl+Alt+T
Fr: Nou avons installé les packages nécessaies pour l'installation de WIEN2K |
En: (we install the Necessery packages ) | episodes in youtube
# Necessery packages: (step 1)
csh,ssh , build-essential , liblapack-dev , libblas-dev , tcl8.5 , tk8.5 , gnuplot , perl and octave.
# sudo apt-get install package_name
Or # sudo apt-get install csh ssh build-essential liblapack-dev libblas-dev tcl tk gnuplot perl mc octave
++install ifort + MKL+ MPI and icc (step 2)
nous avons telecharger Intel parallel studio 2016 ici here
You can download fortran + C compilers (l_ccompxe_intel64_2011.tgz+l_fcompxe_intel64_2011.tgz) here license
peut utiliser ifort 10 ou 11.0 or 11.1+MKL la meme version et MPI ou openmpi
ou i_cs2013 intel cluster studio
#---------------------Open Home/.bashrc------copy and paste--------
#------------------------ Ctrl + H ----->-show hidden files----------
# For use Intel Compiler
export LC_NUMERIC=POSIX
ulimit -s unlimited
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/bin/iccvars.sh intel64
source /opt/intel/bin/ifortvars.sh intel64
source /opt/intel/mkl/bin/mklvars.sh intel64
export LD_LIBRARY_PATH=/opt/intel/lib/intel64:$LD_LIBRARY_PATH
export LD_LIBRARY_PATH=/opt/intel/mkl/lib/intel64:$LD_LIBRARY_PATH
export CPATH=/opt/intel/mkl/include:$CPATH
export LIBRARY_PATH=/opt/intel/lib/intel64:$LIBRARY_PATH
export LIBRARY_PATH=/opt/intel/mkl/lib/intel64:$LIBRARY_PATH
export F77="ifort"
export FC="ifort"
export F90="ifort"
export PATH=~/bin:$PATH
#------------------------fin --------------End----------------------
3.
Install fftw3 ( NB: It's Optional package. but necessary but necessary with intel-mpi for parallelization
download fftw3
#tar -xvf fftw3.xx.tgz (export the file)
#cd fftw3.xx or any name xx=version
#LDFLAGS=-L/ANY/WHERE/OPENMPI/OR/MPI/INTEL/LIB
#CPPFLAGS=-I/ANY/WHERE/OPENMPI/OR/MPI/INTEL/Include
#./configure --prefixe=/opt/fftw3
#make
#sudo make install
------------------------ Xcrysden --------------------------------------------
01:unzip file.zip by Ctrl+Alt+T (# tar -xvf xcrysden.tar.gz)
02: cd xcrysden
03: ./xcConfigure
04: source ~/.bashrc
05: xcrysden
#------------------------------------------------------------------------
4.
la dernière étape est la compilation de wien2k
the last step is the compilation of wien2k
A.
rm –rf ~/.w2web ## this is only necessary if you have attempted a previous install
B.
tar -xvf WIEN2k_version.tar ##(skip this if you downloaded files separately)
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw
./siteconfig_lapw
system: choose I Specify a system: Linux (Intel ifort compiler (12.0 and later) + mkl )
compiler: ifort + icc
fftw:mpiifort + mpicc
C.
./userconfig_lapw
D.
source ~/.bashrc
E. Open terminal Or TYPE CTRL+ALT+T
w2web
username and password and choose port 7890 or (between 1024 and 65536)
Test eg: TiC in user guide page34
_______________________________________________________________________________________________
_______________________________________________________________
Download PGI Direct link
Install PGI (step 2)
__________ pgi __ Add this lins to .Bashrc _________
PGI=/opt/pgi; export PGI
MANPATH=$MANPATH:$PGI/linux86-64/17.10/man; export MANPATH
LM_LICENSE_FILE=$PGI/license.dat; export LM_LICENSE_FILE
PATH=$PGI/linux86-64/17.10/bin:$PATH; export PATH
_____________________end__________________________________________________
___________________________fftw3_________
#tar -xvf fftw3.tgz (export the file)
#cd fftw3
LDFLAGS=-L/opt/pgi/...mpi....../lib
CPPFLAGS=-I/opt/pgi/...mpi....../include \
./configure --prefix=/opt/fftw3
make
sudo make install
___________________________________________________________________
BoltzTraP2 installation :
sudo apt-get install python3 ----> sudo apt-get install python3-pip ---> sudo pip3 install BoltzTraP2