编译FROPHO软件

fropho

fropho calculates phonon in crystal, which is based on Parlinski-Li-Kawazoe method. Information of forces acting on atoms when an atom is displaced is required as input information. Convenient tools for the VASP code are prepared.

Function:

• Phonon band structure
• Phonon DOS (Vibrational spectra)
• Thermal properties
• Mulliken notation assignment of vibration mode

Feature:

• Crystal symmetry check (relying on )
  • Reducing cost to calculate forces and improving accuracy.
  • Space group determination
  • Distortion cleaning of crystal structure.

Other:

• Tools for handling VASP output to make input files are attached.

Publication:

系统：SUSE10.3 ，CPU INTEL CORE。数学库 lapack-3.2 bals

首先编译lapack 生成lapack.a ，libblas.a

tar xzvf lapack-3.2.tar.gz

cd fropho-1.3.0

export LIBS="/home/solid/Program/Math/lapack-3.2/liblapack.a
/home/solid/Program/Math/lapack-3.2/libblas.a"

./configure --prefix=<指定安装路径> FC=ifort

make

make install