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 #not root python setup.py install #root
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: