| 查看: 2162 | 回复: 5 | |||||||
csfn荣誉版主 (知名作家)
|
[交流]
Useful tools for VASP users 已有5人参与
|
|
web link：http://tfy.tkk.fi/~job/ Here are links to some tools which I hope VASP users will find useful. Vaspview This program can be used to visualize the calculated charge density (CHGCAR). Unfortunately not really publication quality figures? Also, seems to require an infinite amount of computer horsepower to work well, especially when you want to view equipotentials. Transition State Tools for VASP A site with tools e.g. for NEB calculations. Formerly known as the Jónsson group vasp page, now apparently done in collaboration with another group. Especially their Script collection contains a lot of useful small scripts. VASP freewareSome VASP utilities by Dr. Jürgen Furthmüller, one of the VASP developers. Contains source for some extra stuff, e.g. for calculating optical properties. LEV00 & TETR manual Manual of the lev00 and tetr utilities. These utilities are very useful, although somewhat cumbersome to use. You can use this matlab script to plot the charge density generated with lev00. Note that this matlab script works correctly only when the size of the plot in the x and y directions are equal; the vasputil_chgplaneplot script, part of vasputil (see below) does not have this restriction. Update 2008-02-21:lev00 has been converted to Fortran 95 and now uses dynamic memory allocation, so you no longer need to recompile it again and again and again for every system, making it no-longer-cumbersome! OpenDX Somewhat gigantic, complicated and slow. It is however very useful. With the help of lev00, opendx and for example this net file (i.e. script for opendx) you can create nice charge density pictures. Charge density in OpenDXA C program and some net files that can be used to plot charge density with OpenDX. v2xsf A tool to convert VASP files to XCrysDen format. Python Python is an awesome very high level programming language. Together with the IPython enhanced interactive prompt and the matplotlib plotting library, Python provides an interactive scientific analysis environment like R or MATLAB, except with a nice general purpose programming language and open source. R A very good open source statistics program with plotting capabilities. It is a clone of the popular S and S-plus statistics programs. Grace A plotting program with a GUI. Successor to the famous xmgr program. jmol A simple molecule viewer. There are zillions of molecule viewers around, and I haven't tested all of them. VMD A molecular visualization program. Like jmol, but much more advanced. Newer versions have direct support for some VASP file formats, including POSCAR and CHGCAR. p4vasp A graphical VASP utility program. My own VASP utility Vasputil (older website here), a VASP utility package. Vasputil contains a Python library that can be used to create your own analysis utilities or to analyze stuff interactively, and a set of command line utilities. These can be used to measure and manipulate various stuff in POSCAR files, do simple arithmetic on charge density files, in conjunction with lev00 plot charge density in a plane, and so forth. As of vasputil 5.0, vasputil is now a 100 % pure Python package. This should make it easier to install and develop (contributions welcome!). For information on the older vasputil 4.x, that contained some utilities not available in vasputil 5.0, see the README-4.3. You can download all available version from the link above. Other stuff syshwinfo syshwinfo is a collection of tools to gather system information (CPU, memory, HD, OS version, etc.) from Linux systems. It contains a simple command-line tool, and a set of CGI scripts and an agent program that can be used to gather information about a number of computers and store them centrally in a database. Download it here. VASP benchmarks on kvartsi I have made some notes and benchmarks about running VASP on the Linux/dual Opteron/GbEth/pgf90 cluster "kvartsi". See here. -------------------------------------------------------------------------------- Last modified: 2010-09-24 Janne Blomqvist (first name dot surname at tkk dot fi) [ Last edited by csfn on 2011-1-5 at 13:47 ] |
回复此楼» 收录本帖的淘帖专辑推荐
 VASP | 吾淘吾淘 | 第一性原理 | VASP资料 |
» 猜你喜欢
070200求调剂，一志愿某211，288分
已经有20人回复
-
法国博士后职位
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有264人回复
-
重庆交大26年硕士生招生拟调剂通知已出！欢迎加入机器视觉与3D光学成像课题组。
已经有0人回复
-
**
已经有1人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有3人回复
-
基底STO,薄膜SRO，XRD里面的振荡，是laue震荡还是kiessig振荡? 怎么判断？
已经有2人回复
-
B区学生调剂-兰州交通大学材料科学与工程学院
已经有8人回复
-
山西大同大学物理学专业还有调剂名额，欢迎调剂！
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 用Dmol优化收敛的结构，用vasp不收敛？
已经有9人回复
- VASP计算论文一篇（含response，支持信息和正文修改痕迹）(校稿已经上传)
已经有48人回复
- 请问大侠，我初学Vasp，对于linux系统应该怎样学？
已经有16人回复
- 【2010-01-22】The Submission Deadline for ICSI 201
已经有56人回复
- 求助Fortran编程
已经有8人回复
- 东京大学导师说不能pay for your stay in Japan，什么意思？
已经有39人回复
- 如何加入Vasp TST Tools，vtstcode按照说明加入，但是vtstscripts怎么用起来？
已经有11人回复
- 分享vasp的一些可用的免费资源（入门级）
已经有79人回复
- 【分享】vasp2cif.f90 for vasp5.2
已经有4人回复
- 【求助】20金币求VASP编译软件 Fortran编译器和单机安装VASP4.6的过程
已经有4人回复
- 重奖征集国内国外做理论计算课题组的信息
已经有44人回复
 |
2楼2011-01-05 22:46:03
xiangzju
铜虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 138.2
- 帖子: 45
- 在线: 20.7小时
- 虫号: 605310
- 注册: 2008-09-17
- 性别: GG
- 专业: 金属材料的力学行为
3楼2011-03-28 18:24:42
erylingjet
铁杆木虫 (著名写手)
- 应助: 0 (幼儿园)
- 贵宾: 5.372
- 金币: 9933.4
- 散金: 752
- 红花: 2
- 帖子: 2248
- 在线: 241.5小时
- 虫号: 415302
- 注册: 2007-06-28
- 性别: GG
- 专业: 计算化学
4楼2011-05-23 23:08:13
cll030113
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 93.1
- 帖子: 35
- 在线: 18.1小时
- 虫号: 1159484
- 注册: 2010-11-30
- 专业: 凝聚态物性 II ：电子结构
5楼2011-09-28 20:17:53
 |
6楼2011-12-19 16:56:11
