UPU

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DESCRIPTION

UPU = Universal POSCAR Utilities

UPU is a command-line tool for viewing and modifying POSCAR/CONTCAR files and extracting information of those structure files.

As the program is a rather private project of the only developer Dr. M. Jahnátek (Univ.Vienna [1]), it is not documented elsewhere.

SYNTAX

UPU is programmed in C language and uses a C-like syntax, thus the example command:

upu '{cartesian;ls;save;export xsf}' /path/to/CONTCAR

proceeds the following steps: reads a CONTCAR file, switches easily from the default direct coordinates to Cartesian, prints this half-edited version of CONTCAR to the the stdout, saves it the modification (output file "CONTCAR"), exports and saves the supercell to the XCrysDen format (output file "CONTCAR.xsf") and quits back to shall.

Note: C-like syntax also means that UPU starts to count atoms and atomic layers from 0, i.e. the 5^th atom in the POSCAR/POTCAR has the label 4. Take care of avoiding errors based on wrong numbering.