Need help to understand FORCES in OUTCAR file
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Need help to understand FORCES in OUTCAR file
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.
Last edited by babaleo on Wed Nov 24, 2010 6:45 pm, edited 1 time in total.
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Re: Need help to understand FORCES in OUTCAR file
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
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