Need help to understand FORCES in OUTCAR file
Posted: Wed Nov 24, 2010 6:45 pm
Hi, All,
I pasted below the section of "FORCES on cell" from my OUTCAR file,
"
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
Direction X Y Z XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 140.80 140.80 140.80
Ewald -372.64 -372.64 -353.12 0.00 0.00 0.00
Hartree 7.45 7.45 11.26 0.00 0.00 0.00
E(xc) -111.11 -111.11 -111.33 0.00 0.00 0.00
Local 55.24 55.24 33.54 0.00 0.00 0.00
n-local 4.78 9.18 9.28 11.77 -3.00 3.35
augment 73.62 75.15 73.87 4.09 0.21 -0.91
Kinetic 196.39 202.09 197.01 6.73 0.53 -2.18
-------------------------------------------------------------------------------------
Total 0.34 0.34 1.29 0.00 0.00 0.00
in kB 19.25 19.25 72.95 0.00 0.00 0.00
external pressure = 37.15 kB Pullay stress = 0.00 kB "
....
What I don't understand is why the total for XY YZ and ZX are all listed as "0.00" even though the sum of the components is not zero?
Thank you in advance.
I pasted below the section of "FORCES on cell" from my OUTCAR file,
"
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
Direction X Y Z XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 140.80 140.80 140.80
Ewald -372.64 -372.64 -353.12 0.00 0.00 0.00
Hartree 7.45 7.45 11.26 0.00 0.00 0.00
E(xc) -111.11 -111.11 -111.33 0.00 0.00 0.00
Local 55.24 55.24 33.54 0.00 0.00 0.00
n-local 4.78 9.18 9.28 11.77 -3.00 3.35
augment 73.62 75.15 73.87 4.09 0.21 -0.91
Kinetic 196.39 202.09 197.01 6.73 0.53 -2.18
-------------------------------------------------------------------------------------
Total 0.34 0.34 1.29 0.00 0.00 0.00
in kB 19.25 19.25 72.95 0.00 0.00 0.00
external pressure = 37.15 kB Pullay stress = 0.00 kB "
....
What I don't understand is why the total for XY YZ and ZX are all listed as "0.00" even though the sum of the components is not zero?
Thank you in advance.