phonon dispersion Spectra VASP 5.3.3 + phonopy 1.10

1. Installation of Phonopy

ubuntu12.04 + python3.5.0

(1) Python 3.5.0

Extract the pack, and then,

　　　　

CD python-3.5. 0/sudo ./configure--prefix=/opt/python3. 5.0 sudo  Make sudo  Make Install

(2) Some pack

　　　　　　

sudo Install Python2. 7-dev python-numpy python-matplotlib python-tk python-lxml Python-yam

Maybe some of them is useless, uhmmmmmm.....even I don ' t know what they mean.

(3) Phonopy

　　　　　　

sudo Install

2. VASP & Phonopy, dfpt method

(1) Relax the coordinate with a high accuracy by VASP. We'll use the Poscar, maybe the contcar.

(2) Copy and rename the coordinate file to Poscar-unitcell

(3) Some command

　　　　　　

phonopy-d--dim="2 2 2" -C poscar-Unitcellmv Sposcar Poscar

(4) Now we'll calculate force constants of the supercell by VASP

Important:ibrion = 8, NSW = 1, LREAL =. FALSE

Notice:no npar!

The incar is such like

　　　　　　　　　　

PREC = 8 1.0e-08  0 0.1 ==== . FALSE.

(5) After a longtime caculation, we'll find the vasprun.xml.

　　　　　　　　

Phonopy--FC Vasprun.xml

We get the Force-constant

Then, we should make a file named Xxx.conf (maybe band.conf), which contains some parameters.

It may like this

Atom_name =Na Cldim=2 2 2Primitive_axis=0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0BAND=0.0 0.0 0.0  0.5 0.0 0.0  0.5 0.5 0.0  0.0 0.0 0.0  0.5 0.5 0.5force_constants= READ

Then, we use the This commander

　　　　　　　　

Phonopy--dim="2 2 2" -C Poscar-unitcell band.conf

We get the Band.yaml, then

Bandplot--gnuplot Band.yaml > Phono.dat

(6) Finally, put the phono.dat into Origin, Matlab, MS Excel and etc.

Reference:phonon Manual.

phonon dispersion Spectra VASP 5.3.3 + phonopy 1.10