Molecular dynamics calculations

Compilation

First of all to run molecular dynamics calculation VASP has to be compiled using the -Dtbdyn precompiler flag in the makefile.include file. A sample input using this tag would look like this:

CPP     = $(CPP_) -DHOST=\"IFC9_fftw\" \
          -Dkind8 -DNGXhalf  -DCACHE_SIZE=12000 -DPGF90 -Davoidalloc  \
          -Dtbdyn

Main INCAR tags

• IBRION=0: Molecular dynamics calculations are enabled by setting the IBRION tag to 0.
• MDALGO: This tag selects the type of molecular dynamics calculations that is going to be executed (regular equations of motion, metadynamics etc.). It also includes the choice of ensemble, thermostat and barostat.

Table of Ensembles

	Thermostat |				Ensemble	Nose-Hoover | Langevin | Multiple Andersen
$NVE$	yes	yes	yes	no
$NVT$	yes	yes	yes	yes
Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \muVT || yes || yes || yes || yes || |- | <math>NPT}	yes	no	yes	yes

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