Using Phonopy with Wien2k

In this post I will describe how to calculate various phonon properties from Wien2k calculations, using Atsushi Togo's Phonopy program. As an example, I will use lithium hydride (LiH) which has a simple NaCl structure with a lattice constant of 4.01A (optimized in GGA approximation).

1. LiH has an fcc structure, but phonopy requires the P1 symmetry for Wien2k. So we convert LiH.struct to P1 by running x supercell and creating 1x1x1 cell with a type P. This cell should have 8 atoms - 4 Li and 4 H.

2. Create INPHON file with the following content:
ATOM_NAME = Li H
NDIM = 1 1 1
LSUPER = .TRUE.

The number of dimensions should be larger (e.g. NDIM 2 2 2), but for the testing purposes I've set it to 1 1 1. Then run:
phonopy --wien2k=LiH.struct

This creates the DISP file and several struct files with the supercells (in this particular case - LiH.structS, LiH.structS-001, LiH.structS-002. Having a look at the DISP file:
1 1 0 0
5 1 0 0

And having a look at LiH.structS-* files, one can see, that in these files atom 1 (Li) and atom 5 (H) are displaced by 0.01A in x direction. You can change the displacement manually, if you want.

3. Next step is to run two Wien2k calculations for LiH.structS-001 and LiH.structS-002 structure files, respectively, and save the resulting *scf files.

Important! The init for this calculations should begin from symmetry, e.g.:
init_lapw -b -s symmetry -vxc 13 -numk 100 -sp

This is important to start from symmetry because sgroup could reduce the symmetry, which will make phonopy unable to create a proper FORCES file. Also, the RMT spheres can overlap (check it with x nn!) and should be reduced if needed.

4. Once you have LiH001.scf and LiH002.scf from the above calculations, copy them in the directory with INPHON and DISP files, and run the following to generate FORCES:
phonopy --wien2k=LiH.struct -f LiH001.scf LiH002.scf

The order of scf files in this command should match the order of the atoms in DISP! If everything is ok, than the FORCES file will be saved and you can calculate various properties.

5. Backup INPHON to INPHON.1 and modify it for your needs as described in the phonopy manual. It is important that you comment or remove LSUPER=TRUE line. To calculate phonon DOS the new INPHON may look as follows:
ATOM_NAME = Li H
NDIM = 1 1 1
MP = 21 21 21

The phonon DOS can be calculated by invoking the command:
phonopy --wien2k=LiH.struct -p

References
1. Phonopy web page, where you may find the documentation.
2. Using phonopy with VASP (in Chinese, but readable with Google translate for non-speakers).

Parallel compilation of Wien2k on Intel Itanium architecture

Here I briefly describe how to compile Wien2k on the supercomputer with Intel Itanium processors. I suppose that you have read the Wien2k UserGuide and know how to compile the serial version of the program.

What do we need:
Intel Fortran Compiler (ifort), I use version 11.0
Gcc or Intel C/C++ compiler (icc)
Intel CMKL libraries (I have used 10.1.1.019 version)
FFTW 2.1.5 (not 3.0!!) compiled with mpi support
MPI (I use MPICH2)

Compiling serial version
For serial version the compilation options given to siteconfig are the following:

System type: K Linux (Intel ifort 11.x compiler + mkl )
Fortran compiler: ifort
C compiler: cc
Compiler options, BLAS and LAPACK:
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
L Linker Flags: $(FOPT) -L/opt/intel/cmkl/10.1.1.019/lib/64 -lguide -pthread
P Preprocessor flags '-DParallel'
R R_LIB (LAPACK+BLAS): $(FOPT) -L/opt/intel/mkl/10.1.1.019/lib/64 -lmkl_lapack -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -pthread

Note: replace the path to your own one, and mind that lib/64 libraries are needed for Itanium. If you have Intel Xeon or similar processor, use lib/emt64 libraries instead.

Compiling FFTW
This is needed only for the parallel compilation. Download FFTW 2.1.5, unpack it and use the following commands for the compilation:

export CC=icc
export F77=ifort
./configure --enable-mpi --enable-threads
make

Copy the libraries from fftw-2.1.5/fftw/.libs and mpi/.libs somewhere to /opt/fftw or leave them there (as I did).

Compiling in parallel
I have mpich2 installed in /opt/mpich2, so I add /opt/mpich2/bin into the path:

export PATH="$PATH:/opt/mpich2/bin"

Check if mpif90 command works:

$mpif90 -v
mpif90 for 1.0.8p1
Version 11.0

The compilation options will be the following:
Compiler: mpif90

RP RP_LIB(SCALAPACK+PBLAS): -L/opt/intel/mkl/10.1.1.0.19/lib/64 -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential -lmkl -L/opt/mpich2/lib -lmpich -L/home/hartree-fock/fftw-2.1.5/mpi/.libs -lfftw_mpi -L/home/hartree-fock/fftw-2.1.5/fftw/.libs -lfftw
FP FPOPT(par.comp.options): $(FOPT) -I/opt/mpich2/include
MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

That's it! Don't forget to add the necessary lines to .bashrc (LD_LIBRARY_PATH etc).