Graphic Instructor 进行量化计算(VASP)与分析

All-in-tool of VASP or QE

Read More

Share Comments

同里古镇 • 苏州 游记


  • 日期:2017/5/27 - 2017/5/30
  • 行程:芜湖/南京 - 同里古镇 - 苏州

写在前面的话莫过于一句,念念不忘,必有回响。

Read More

Share Comments

The Calculation of Carrier Mobility for 2D Materials

The screenshot of ppt

Read More

Share Comments

HSE Functional for Band Structures in VASP

Related Reading

VASP the GUIDE: Hartree-Fock (HF) type and hybrid functional calculations
VASPwiki: Tutorial on hybrid functionals
Related discussion: How can I calculate the DOS by using HSE06 in vasp?

Read More

Share Comments

Unix/Linux 及 vi 编辑器基本命令参考

Starting a Terminal. Continually updated…

Read More

Share Comments

The Installation of Sci-hub Plugin

A lawsuit isn’t going to stop [Sci-Hub], nor is there any obvious technical means. Everyone should be thinking about the fact that this is here to stay.
Peter Suber, Harvard University

Read More

Share Comments

VASP 计算问题小结

本文转载自博主一个人就是一个叠加态 ,有部分删减修改,文中对相关概念方法做了详细的总结,留坑待填…

Read More

Share Comments

知识管理软件 Zotero 的使用

Zotero 简介

Zotero [zoh-TAIR-oh] is a free, easy-to-use tool to help you collect, organize, cite, and share your research sources.

Zotero是一个免费且易用的工具,可以帮助你收集、整理、引用和分享你的研究资讯。

Read More

Share Comments

杭州-乌镇小记


  • 日期:2017/4/2 - 2017/4/4
  • 行程:芜湖/上海/池州 - 西湖 - 乌镇 - 嘉兴

大学计划多时的新马泰(大兴马集太和)三日游一直未果,时值清明公假,一来为放松心情,二来朋友许久未见甚是想念,便邀约杭州一聚,小辉和浩子已然参加工作,各种琐事绊扰,相聚着实不易。

Read More

Share Comments

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

1
cp -rf scf pdos

编辑 pdos 文件夹下 INCAR

INCAR

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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。
Share Comments