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
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xhp
The error in total energy calculation
Last edited by xhp on Thu Jan 25, 2007 1:40 pm, edited 1 time in total.
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konglt
The error in total energy calculation
This is not an error at all...
Last edited by konglt on Fri Jan 26, 2007 3:41 pm, edited 1 time in total.
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avan
- Newbie
- Posts: 7
- Joined: Thu Sep 15, 2005 8:57 am
The error in total energy calculation
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
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
Last edited by avan on Tue Jan 30, 2007 5:24 am, edited 1 time in total.