VASP 的 PDOS 计算及 P4vasp 的后处理


使用的软件:VASP, Origin, SshClient, p4vasp


The LDOS, or local density of states, is the the density of state at a particular site of a crystal with some asymetry. For example: A slab will have a different band structure on the surface than in the bulk region.
The PDOS is a projected density of states. In the context of VASP this means site-projected DOS, where the information about the different contributions of the different orbitals is computed. You then know which states (spd) contribute at which energy. You have to select the proper LORBIT tag in the INCAR file (e.g. LORBIT=11) to get the spd decomposed DOSCAR file output. The formatting is explained in the DOSCAR file link provided.

一 PDOS 计算

在完成结构优化和静态计算后,拷贝 scf 文件夹为 pdos

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cp -rf scf pdos

编辑 pdos 文件夹下 INCAR

INCAR

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SYSTEM=x
ISTART=1 # change
ICHARG=11 # add
LORBIT=11 # add
ENCUT=350
EDIFF=1E-5
IBRION=2
POTIM=0.25
NSW=0
EDIFFG=-1E-2
ISMEAR=0
SIGMA=0.05
PREC=ACCURATE
ISIF=2
NPAR=4
#LWAVE=FALSE
#LCHARG=FALSE
LREAL=Auto
#IALGO=48
ISYM=0

提交作业,计算完成后,使用 SshClient 将 vasprun.xml 导入本地电脑,使用可视化软件 p4vasp 处理。

二 P4vasp 的使用

1. 安装 Installation

从官方主页http://www.p4vasp.at) 下载 win 版本软件,解压后运行 p4v.exe, 图形界面如下

2. PDOS 处理

  1. 导入 vasprun.xml 文件,文件路径不能有中文字符。
  2. Electronic - Local Dos+bands control, 可选择原子和轨道进行可视化处理。
  3. Graph - Export, 若使用 origin 处理数据,导出添加后缀名.dat
  4. Origin 处理。
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