The error in total energy calculation
Posted: Thu Jan 25, 2007 1:40 pm
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!
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!