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Dear all:
I do a scf calculation and get the stress components.
I notice that the diagonal elements of TOTAL STRESS is the sum of Alpha, Ewald, Hartree, E(xc) and etc. However the off-diagonal elements of TOTAL STRESS is not so. Why the off-diagonal elements of TOTAL STRESS is not the sum of Alpha, Ewald, Hartree, E(xc) and etc？How the off-diagonal elements of TOTAL STRESS is obtained?
The below is copied from OUTCAR:
Direction XX------YY--------ZZ----------------XY------YZ------ZX
--------------------------------------------------------------------------------------
Alpha Z 568.562 568.56263 568.56263
Ewald -2009.71-2019.7851-1656.29-------- 0.00000 0.00000 0.00000
Hartree 478.536 479.01130 671.028------- 0.000030 0.00000 -0.00002
E(xc) -370.0149 -370.0274 -369.266------- 0.00002 -0.00002 -0.00002
Local 91.135000 99.852760 -456.728------ 0.00019 -0.00030 -0.00028
n-local -273.32300 -273.5461 -270.548 ---0.3696 -0.73352 -0.63144
augment 159.86880 160.0381 161.2785 --0.00040 -0.00051 -0.00011
Kinetic 1343.53600 1343.210 1350.987 ---2.7330 -3.776550 -3.17541
-------------------------------------------------------------------------------------
Total -11.41698 -12.68333 -0.9800000 ---0.00000 0.00000 0.00000
in kB -124.4473 -138.2500 -10.682000 ---0.00000 0.00000 0.00000
external pressure = -91.13 kB Pullay stress = 0.00 kB
Thanks in advance :p



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