Trajectory :: POSCAR

Trajectory :: POSCAR

This Trajectory style periodically outputs the coordinates of the system in a POSCAR format, readable by VASP. One may need to "unzip" the trajectory into separate files as all frames will be initially written to a single file.

Format:

  poscar (box number) (output frequency) "FILENAME"

Examples:

  poscar 1 100 "MyDump.POSCAR"
  poscar 1 100 "MyFolder/MyDump.POSCAR"
  poscar 1 100 "MyDump&.POSCAR"

Note: If the & character is used within a file name this is automatically replaced with the thread ID when running in parallel. This directs each thread to output to it's own trajectory file and is recommended when running in "embarrassingly parallel" mode