Phonopy

官方下载phonopy-1.12.8.4.tar.gz,安装及测试文件下载。需要Python2.7.x。

1
.bashrc
# python 2
export PATH="/THFS/home/longr/soft/anaconda2/bin:$PATH"
export PYTHONPATH=/THFS/home/longr/soft/anaconda2/lib/python2.7/site-packages
#phonopy
export PATH=/THFS/home/longr/soft/phonopy-1.12.8.4/scripts:$PATH
2
python setup.py install --user

Force Calculators

1

phonopy -d --dim="2 2 2"

运行build.py;

2 提交job.sh;

3

phonopy -f {001..072}/vasprun.xml

生成FORCE_SETS;

4

mesh.conf,

ATOM_NAME = C    N    H    Pb   I
DIM = 2 2 2
MP = 1 1 1
phonopy -p mesh.conf #生成total_dos.dat,遇到matplotlib报错正常,依旧生成dat文件。
python phonon_dos_plot.py #plot

5

band.conf,

ATOM_NAME = C    N    H    Pb   I
DIM = 2 2 2
BAND = 0.5 0.5 0.5  0.0 0.0 0.0  0.5 0.5 0.0  0.0 0.5 0.0
phonopy -p band.conf #获得band.yaml
phonopy-bandplot --gnuplot band.yaml > band.dat #将band.yaml转为origin dat数据

Total Time: 38.45 h

DFPT Force Constants

phonopy -d --dim="2 2 2" -c POSCAR-unitcell

将SPOSCAR为POSCAR,提交job.sh,

phonopy --fc vasprun.xml
phonopy --dim="2 2 2" -c POSCAR-unitcell -p mesh.conf
phonopy --dim="2 2 2" -c POSCAR-unitcell -p band.conf
phonopy-bandplot --gnuplot band.yaml > band.dat

Total Time: 41.59 h

注意:

以下错误信息直接忽略,

QXcbConnection: Could not connect to display 
Aborted (core dumped)

参考:

Castep 与 vasp+phonopy 声子谱计算

VASP & phonopy calculation

VASP-DFPT & phonopy calculation

vasp+phonopy计算的两种方法

vasp 声子 Phonopy 输入计算详解,附安装说明(针对2017年9月版本)