Useful tools for VASP users

Useful tools for VASP users 已有1人参与 ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ 小木虫(金币+1):奖励一下，鼓励发有价值的话题 luoqiquan(金币+10):thank you 2011-01-06 18:09:53 mingdong:标题高亮 2011-01-13 13:39 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.