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The error in total energy calculation

Posted: Thu Jan 25, 2007 1:40 pm
by xhp
my INCAR as follows:
SYSTEM=C-Au
GGA=PE
ENCUT=500
ISTART=0;ICHARG=2
ISMEAR=0
SIGMA=0.1
PREC=Accurate
ALGO="Fast"
LREAL= Auto
#NGX=38
#NGY=198
#NGZ=126

Then the error in OUTCAR as follows:
kinetic energy error for atom= 0.0076 (will be added to EATOM!!)
kinetic energy error for atom= 0.0042 (will be added to EATOM!!)

please tell me why?
thank you!

The error in total energy calculation

Posted: Fri Jan 26, 2007 3:41 pm
by konglt
This is not an error at all...

The error in total energy calculation

Posted: Tue Jan 30, 2007 5:24 am
by avan
It is the approximate error according to the RRKJ (Rappe, Rabe, Kaxiras and Joannopoulos) kinetic energy criterion.
You can get more info from the VASP Guide.

See the last several lines in "Pseudopotentials supplied with the VASP package" node.
http://cms.mpi.univie.ac.at/vasp/vasp/node223.html