Need help to understand FORCES in OUTCAR file

Queries about input and output files, running specific calculations, etc.


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babaleo
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Need help to understand FORCES in OUTCAR file

#1 Post by babaleo » 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.
Last edited by babaleo on Wed Nov 24, 2010 6:45 pm, edited 1 time in total.

support_vasp
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Re: Need help to understand FORCES in OUTCAR file

#2 Post by support_vasp » Wed Sep 11, 2024 2:31 pm

Hi,

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