File	Date	Author	Commit
README	2014-04-06	Hanyu Liu	[276f69] added calcualtions of IR and Raman with QE
Raman and IR calculations using Quantum Espresso_chinese.pdf	2014-04-06	Hanyu Liu	[276f69] added calcualtions of IR and Raman with QE
bond_distance.f90	2014-04-06	Hanyu Liu	[276f69] added calcualtions of IR and Raman with QE
raman_IR.tar.bz2	2014-04-06	Hanyu Liu	[276f69] added calcualtions of IR and Raman with QE

Read Me

bond_distance.f90
This program is for calculating bond-length between two atoms in crystal! It will give you the order of the atoms and the bond-length between atoms! In fact, bond-length is one of most important properties of materials, because it reflects the chemical environment of atoms in crystal! When we calculated it, we should account translation symmetry! You need to prepare CONTCAR and cutoff of distance of bond. This was coded in my Ph.D research under guidence of Prof. Ma Yanming in State key lab of superhard materials, Jilin university, China.

calculations of IR and Raman intensity with QE
please see two example.
the job.sh script is work flow.

Author: Dr. Hanyu Liu
Contact: ouuing@gmail.com