Visualize Trajectory

Visualize is a useful method to check calculation process, GVasp provide visualize support for various VASP tasks, i.e., optimization, moleculer dynamics, frequency, and TS search.

The idea is to transform the XDATCAR (for optimization, moleculer dynamics, frequency, con-TS, and dimer tasks) or [POSCAR | CONTCAR] (for neb task) to the *.arc file (Material Studio accepted).

Except frequency, other tasks accept optional [-n/--name] to specify the name of output *.arc, other arguments will describe in corresponding sub-topic.

Contents:

• Optimization Visualize
• Ab-initio Molecule Dynamics Visualize
• Frequency Vibration
• Transition State Search Visualize

Note

More detailed information about the arc file display can see here.