How to install the version 2014 of Wien2k code

First:  Install parallel_studio 

 

(that includes ifort and icc compilers and mpi library) as follows:

- Create a new folder (for example: soft or abinitio)
- tar xvf "compiler file"
- ./install.sh
- 1
- Pass word
- 1
- Accept
- 3
- 2
- Path of licence

NB: Here you can download the license Ifort license

NB: If the compiler is well installed , you will find it in the folder /opt


You can download the parallel studio package from one of the following links:

l_ics_2013.1.046.tgz      ------> This copy is that used in the video

Second link  -------->   Parallel studio

 

At the end you need to add the following lines to the ~/.bashrc file.

 

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
source /opt/intel/impi/4.1.3.048/intel64/bin/mpivars.sh

 

execute the following command

source ~/.bashrc

Second: Install the library fftw3

- tar -xvf fftw3  ----> fftw3 is the name of the file
- Exexute these commands on the terminal

> export CC="icc -m64 " 
> export MPICC="mpiicc -m64 " 
> export F77="ifort -mcmodel=large " 
> ./configure --enable-mpi --prefix=/opt/fftw3 
> make 
> sudo make install

             

NB: If it's well installed you will find it in the folder /opt



NB: If you find a problem you can use this prepared copy and put it in the folder /opt 

ready copy of fftw3



Third:  Install the code Wien2k

NB: You use only the file of volume of 32 MB and don't use the exectuables file because maybe these programs are compiled with another compiler .

* Download the version14-2 from the official site of wien2k if you have purchased the license

 * install the code as follows:

- tar -xvf wien2k14-2 (It's preferable to put the file in the same folder as ifort and fftw : for example soft )

 

- gunzip *.gz
- chmod +x expand_lapw 
- ./expand_lapw
- ./siteconfig_lapw     (the compilation needs almost one hour )
- ./userconfig_lapw

NB: If you have a compiled copy you can do only the following commands:

./siteconfig_lapw (R: For recompile and Q for quit)
./userconfig_lapw

Fourth: Install XcrysDen 

 

( you have always to install it before installing w2web interface).

If the w2web interface is installed remove it by the following command:

rm -rf ~/.w2web

Download the software from the link below:

XCrysDen

you can follow the steps in the site below:

How to install Xcrysden

Fiveth:  Install graphical interface w2web ( pronouced "wien to web" )

Before installing run this command:

 

source ~/.bashrc

Install w2web interface by using this command : ./w2web

Use this easiest configuration:

user:     admin
password: admin
number:   10000
hostname:localhost