您的位置:首页 > 编程语言 > ASP

phonon dispersion spectra (DFPT method) VASP 5.3.3 + phonopy 1.10

2020-03-01 11:39 621 查看

1. Installation of phonopy

  ubuntu12.04 + python3.5.0

  (1) some pack

      

sudo apt-get install python2.7-dev python-numpy python-matplotlib python-tk python-lxml python-yam

 

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

  (2) phonopy 

      

sudo python setup.py install

 

2. VASP & phonopy, DFPT method

  (1) relax the coordinate with a high accuracy by VASP. We will 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-unitcell

mv SPOSCAR POSCAR

 

  (4) now we will calculate force constants of the supercell by VASP

    IMPORTANT: IBRION = 8, NSW = 1, LREAL = .FALSE

    NOTICE:    NO NPAR!

    the INCAR may be such like

          

PREC = Accurate
ENCUT = 500
IBRION = 8 EDIFF = 1.0e-08 IALGO = 38 ISMEAR = 0; SIGMA = 0.1 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE.

 

  (5)after a longtime caculation, we will 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 Cl
DIM = 2 2 2
PRIMITIVE_AXIS = 0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0
BAND = 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 0.5
FORCE_CONSTANTS = READ

 

    then, we use 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.

转载于:https://www.cnblogs.com/HuaNeedsPills/p/5014013.html

  • 点赞
  • 收藏
  • 分享
  • 文章举报
csdn296218029 发布了0 篇原创文章 · 获赞 0 · 访问量 375 私信 关注
内容来自用户分享和网络整理,不保证内容的准确性,如有侵权内容,可联系管理员处理 点击这里给我发消息
标签: