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.

Combination of Ensembles and thermostats

	Thermostat
Ensemble	Andersen	Nose-Hoover	Langevin	Multiple Andersen
NVE	MDALGO=1	MDALGO=2	MDALGO=3
	ISIF=0	ISIF=0	ISIF=0
	ANDERSEN_PROB=0.0
NVT	MDALGO=1, ISIF=2	MDALGO=2	MDALGO=3
	ISIF=2	ISIF=2	ISIF=2
µVT	yes	yes	yes
NPT	not available	not available	MDALGO=3
				ISIF=3

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