Ubuntu下安装vaspkit
需要的环境要求:
- Python 3.5 or higher
- Numpy 1.15.4 or higher
- Scipy 1.1.0 or higher
- matplotlib 3.0.1 or higher (非必要)
首先下载好对应的ubuntu版本,这里建议镜像选择20.04的版本,因为其内置新版python3。
清华的下载镜像网址:
Index of /ubuntu-releases/ | 清华大学开源软件镜像站 | Tsinghua Open Source Mirror
vaspkit下载网址:
vaspkit download | SourceForge.net
注意下载对应的linux版本
解决虚拟机与主机之间无法复制的问题,打开终端,分别输入:
sudo apt-get autoremove open-vm-tools
sudo apt-get install open-vm-tools
sudo apt-get install open-vm-tools-desktop
先安装pip:
sudo apt-get install python3-pip
安装numpy和scipy:
sudo apt-get install python3-scipy
(这里会自动把numpy也安装上)
下一步(避免报错:No module named 'tkinter'):
sudo apt install python3-tk
sudo apt install tk-dev
完成环境配置。
在ubuntu桌面上新建文件夹,将vaspkit压缩包放在对应文件夹,在终端中打开该文件夹,进行解压缩:
tar -xzvf vaspkit.1.2.1.linux.x64.tar.gz
注意:这里的vaspkit选择自己的版本号,可双击Tab自动补全
然后完成安装,将vaspkit添加到系统环境变量中:
bash setup.sh
source ~/.bashrc
至此完成安装,可以输入vaspkit命令查看是否安装成功
成功的话会有:
\\\///
/ _ _ \ Hey, you must know what you are doing.
(| (o)(o) |) Otherwise you might get wrong results.
+-----.OOOo--()--oOOO.------------------------------------------+
| VASPKIT Standard Edition 1.3.1 (03 Dec. 2021) |
| Core Developer: Vei WANG (wangvei@icloud.com) |
| Main Contributors: Nan XU, Jin-Cheng LIU & Gang TANG |
| Online Tutorials Available on Website: https://vaspkit.com |
+-----.oooO-----------------------------------------------------+
( ) Oooo. VASPKIT Made Simple
\ ( ( )
\_) ) /
(_/
===================== Structural Utilities ======================
1) VASP Input Files 2) Elastic Properties
3) K-Path for Band-Structure 4) Structure Editor
5) Catalysis-ElectroChem Kit 6) Symmetry Analysis
8) Advanced Structure Models
===================== Electronic Utilities ======================
11) Density-of-States 21) DFT Band-Structure
23) 3D Band-Structure 25) Hybrid-DFT Band-Structure
26) Fermi-Surface 28) Band-Structure Unfolding
31) Charge & Spin Density 42) Potential Analysis
51) Wave-Function Analysis 62) Magnetic Properties
65) Spin-Texture 68) Transport Properties
====================== Misc Utilities ===========================
71) Optical Properties 72) Molecular-Dynamics Kit
73) VASP2other Interface 74) User Interface
91) Semiconductor Kit 92) 2D-Material Kit
0) Quit
------------>>
vaspkit的赝势文件也可自行修改,这里不多赘述,如有想法可以参考:
安装VASPKIT | 计算模拟学习笔记 (northword.cn)
另外有一些其他人编写好的自动脚本,在如下网址里,可自动实现一些功能:
(5条消息) vaspkit使用_第一届VASPKIT 并行杯异质结建模一等奖作品分享_Ruoyu Chen的博客-CSDN博客
vaspkit作者的原理讲解blog: