about the stess and force
Posted: Fri Sep 22, 2006 1:36 pm
When calculating the bandstructure the system always notes me that the stress and force is not correct? Can anyme help me to find out the question? The INCAR is like this,
SYSTEM=Pt-fcc
ENCUT=500
ISTART=0;ICHARG=2
ISMEAR=2; SIGMA=0.2
NSW=100
POTIM=0.2
IBRION=1
ISPIN=2
ALGO=V
LVTOT=.TRUE.
LELF=.TRUE.
GGA=91
EDIFF=1E-5
EDIFFG=-1E-4
PREC=Accurate
LREAL= Auto
The results is
TOTAL-FORCE (eV/Angst)
--------------------------------------
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
--------------------------------------
-0.004213 -0.014628 -0.004096
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
----------------------------------------------
free energy TOTEN = -82.747996 eV
energy without entropy= -82.672625 ener
external pressure = -38.28 kB Pullay stress = 0.00 kB
SYSTEM=Pt-fcc
ENCUT=500
ISTART=0;ICHARG=2
ISMEAR=2; SIGMA=0.2
NSW=100
POTIM=0.2
IBRION=1
ISPIN=2
ALGO=V
LVTOT=.TRUE.
LELF=.TRUE.
GGA=91
EDIFF=1E-5
EDIFFG=-1E-4
PREC=Accurate
LREAL= Auto
The results is
TOTAL-FORCE (eV/Angst)
--------------------------------------
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
0.127604 0.127604 0.127604
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.000485 -0.000485 -0.000485
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.065171 -0.065171 -0.065171
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.000069 -0.000069 -0.000069
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
-0.061879 -0.061879 -0.061879
--------------------------------------
-0.004213 -0.014628 -0.004096
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
----------------------------------------------
free energy TOTEN = -82.747996 eV
energy without entropy= -82.672625 ener
external pressure = -38.28 kB Pullay stress = 0.00 kB