Cauchy stress tensor calculation
Posted: Fri Feb 25, 2022 8:02 pm
Hello,
I found the hydro-static stress mentioned as external pressure in my OUTCAR.
I am a bit confused how vasp OUTCAR defines the deviatoric stress or cauchy stress tensor .
Can you please explain the cauchy stress tensor from the information of OUTCAR posted here?
Thanks,
MG
I found the hydro-static stress mentioned as external pressure in my OUTCAR.
I am a bit confused how vasp OUTCAR defines the deviatoric stress or cauchy stress tensor .
Can you please explain the cauchy stress tensor from the information of OUTCAR posted here?
Code: Select all
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4240.32166 4240.32166 4240.32166
Ewald 87475.62098 87723.30038************ 165.98771 528.32304 -496.50672
Hartree120898.70870121209.77210-98676.71517 -57.73425 26.07904 -373.79620
E(xc) -5174.66775 -5175.67391 -5172.79196 1.52099 2.39444 -1.05159
Local ************************226363.56706 -43.68310 -384.98566 848.76819
n-local -2594.82310 -2588.94134 -2545.24439 -4.66335 20.36091 -5.78850
augment 2383.51949 2386.70945 2358.07880 -3.56119 -11.50456 1.75552
Kinetic 9126.56909 9180.15051 8966.63771 -60.00997 -181.07982 26.79565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.64712 1.71045 -8.78076 -2.14316 -0.41262 0.17636
in kB 2.31505 1.49589 -7.67926 -1.87431 -0.36086 0.15424
external pressure = -1.29 kB Pullay stress = 0.00 kB
Thanks,
MG