My Community

Hi,

I am new to running ab-initio MD simulations with VASP. I am struggling to understand why the following does not result in a temperature change over the course of the simulation?

I have set MDALGO=2 and smass=-1 but the result is a simulation with a constant temperature of 3900K--the same at the starting temperature. TEEND seems to have no effect.

I am using VASP 6.3.2

INCAR created by Atomic Simulation Environment
ENCUT = 400.000000
POTIM = 2.000000
SIGMA = 0.150000
SMASS = -1.000000
TEBEG = 3900.000000
TEEND = 2000.000000
EDIFF = 1.00e-06
ALGO = fast
GGA = PE
PREC = normal
IBRION = 0
ISIF = 2
ISMEAR = 0
ISYM = 0
NELM = 100
NELMIN = 5
NSW = 2000
NWRITE = 2
MDALGO = 2
NBLOCK = 10
LCHARG = .FALSE.
LWAVE = .TRUE.
LREAL = Auto

As the wiki page wiki/index.php/SMASS writes SMASS=-1 will lead to a microcanonical ensemble in the intermediate.

Please try SMASS=1.0 or 2.0.

You can comment out MDALGO=2 and try again.
Temperature should ramp down for your simulation.