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What is CheStruCon?
CheStruCon means chemestry structure converters.
This project will provide an collection of scripts to solve the problem of converting crystal structure data files into varios other file formats. It will focus on the interchange of input-files for different quantum chemestry programms, as well as the conversion of their structure output files into SHELX INS files. INS files can be read and processed by different chemistry programms (e.g. Diamond, PLATON...).
Who are the users?
All people, who are handling chemestry structure files, could be interested to use one of these scripts. Chemestry, physics...
What scripts available?
- CTRL2POSCAR
- CONTCAR2INS
CTRL2POSCAR
Description
This script enables to convert CTRL files to POSCAR. Please read the comments saved into the script!
Requirements
You need:
- GAWK (tested only with linux gawk 3.1.5)
- Project site: http://www.gnu.org/software/gawk/
- Windows portation: http://gnuwin32.sourceforge.net/packages/gawk.htm
Usage
Run e.g.:
./ctrl2poscar.awk CTRLFILE > POSCARFILE
Additional information
It is NOT working with TRIGONAL and HEXAGONAL systems!
And is only tested with CUBIC systems.
CONTCAR2INS
Description
Conversion of CONTCAR- and POSCAR-files produced by VASP into ins-files in space group P1 (no. 1). ins-files can be visualized by many crystal and molecular structure vizulaisation programms (e.g. Diamond (http://www.crystalimpact.com/diamond/Default.htm)) and can be transformed into ins-files with correct symmetry by PLATON (http://www.cryst.chem.uu.nl/platon/).
Requirements
You need:
- GAWK (tested only with linux gawk 3.1.5)
- Project site: http://www.gnu.org/software/gawk/
- Windows portation: http://gnuwin32.sourceforge.net/packages/gawk.htm
- Bash (tested with 3)
- Windows portation: http://www.cygwin.com/
Usage
Run e.g.:
./contcar2ins.sh
Related links
Related programs
- VASP is the programm using POSCAR files: http://cms.mpi.univie.ac.at/vasp/
- LMTO is the programm using CTRL files: http://www.fkf.mpg.de/andersen/LMTODOC/LMTODOC.html
Alternatives
- The only known and commercial alternative for CTRL2POSCAR: http://schmeling.ac.rwth-aachen.de/user/bernhard/wxdragon.html
Other convertes
But not handling (actually) same convertions:
