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Mode: Unfold

Syntax

atomsk --unfold <file> [<prefix>] <formats> [options]

Description

In this mode, Atomsk will read one file containing several configurations (or snapshots), and output each configuration into a separate file.

The input formats supported in this mode are:

• HISTORY files produced by DL_POLY (see DL_POLY specifications); the actual timestep from the HISTORY file is used to name output files.
• LAMMPS custom dump files (see specifications).
• Quantum Espresso PWscf output files (see specifications).
• VASP OUTCAR files (see specifications).
• Animated XSF (see XSF specifications).
• XYZ, either normal XYZ or extended XYZ (see XYZ specifications); the special XYZ format is not recognized.

Each snapshot can be output to one or several <formats>.

If you use this mode with one or several options, then these options will be applied to each snapshot.

For the opposite operation (gather several snapshots into a single file), see the mode --gather.

Examples

• atomsk --unfold dump.lmc cfg

  This will read the LAMMPS dump file dump.lmc and output each snapshot to CFG format: dump1.cfg, dump2.cfg, etc.

• atomsk --unfold myfile.xyz xsf

  This will read myfile.xyz and output each snapshot to XSF format: myfile1.xsf, myfile2.xsf, etc.

• atomsk --unfold scf.out -unit B A xsf

  This will read the Quantum Espresso PWscf output file scf.out, convert the unit of cell vectors and atom coordinates from Bohrs to Angströms, and output each snapshot to the XSF format: scf1.xsf, scf2.xsf, etc.

• atomsk --unfold HISTORY xsf cfg

  This will read the DL_POLY file HISTORY, and output each snapshot to XSF and CFG formats: HISTORY1.xsf and HISTORY1.cfg, HISTORY2.xsf and HISTORY2.cfg, etc.

• atomsk --unfold myfile.xsf new_ xsf cfg

  This example uses a prefix ("new_"). It will read the "animated XSF" file myfile.xsf and output each snapshot to the XSF and CFG formats: new_1.xsf and new_1.cfg, new_2.xsf and new_2.cfg, etc..

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