Up: The INCAR File
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TEBEG and TEEND-tag
TEBEG= [real] TEEND= [real]
TEBEG and TEEND control the temperature during an ab-initio molecular dynamics run
(see next section):
TEBEG= start temperature TEEND= final temperature
If no initial velocities are supplied on the POSCAR file
the velocities are set randomly according to a Maxwell-Boltzmann distribution
at the initial temperature TEBEG. Velocities are
only used for molecular dynamics (IBRION=0)
Mind that VASP defines the temperature as
But, because the center of mass is conserved, there are only
degrees of freedom (the sum of all velocities is
zero, if a random initialization is chosen). This means
that the real simulation temperature is
Also the temperature written by VASP (see e.g. OUTCAR file) is incorrect and
has to be corrected accordingly. Usually the effect is
rather small and subtle, but one should correct the
error if very precise results are required.
This means that a lower teperature should be specified
in the INCAR file.
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