Hi!
I want to calculate the electric field gradient using POTC keyword (with CRYSTAL14) and am confused about the output. From the convention, the EFG components value should follow |CC|>|BB|>|AA|, which is not the case here. So my question is, can I consider the coordinate system to have an issue and just sort the output values to fulfill the convention and "rotate" the coordinate axes "by hand", or how should I interpret the output?

Thank you for your help!

TOTAL ELECTROSTATIC POTENTIAL

 3  POINT  COORDINATES      V0           V1(Z)        V1(X)        V1(Y)

1 1.9790 2.3308 1.8870 -2.43511E+01 -1.44599E-04 -3.08862E-02 -2.33966E-02
2 -7.8558 -3.2175 1.8921 -2.75956E+01 3.35688E-05 -1.79861E-03 -5.24897E-03
3 -2.4880 0.9348 1.8905 -5.97785E+01 3.49451E-05 1.44597E-02 -8.08926E-03

TRACELESS ELECTRIC FIELD GRADIENT TENSOR

POINT 1 POSITION 1.9790 2.3308 1.8870

TENSOR IN ORIGINAL CARTESIAN AXES
XX -4.074007E-02 YY 1.062909E-02 ZZ 3.011098E-02 XY -3.411483E-02 XZ -7.494557E-05 YZ -2.045206E-04

TENSOR IN PRINCIPAL AXES SYSTEM
AA -5.775846E-02 BB 2.763815E-02 CC 3.012031E-02

PRINCIPAL AXES
X Y Z
A 8.948364E-01 4.463906E-01 1.802221E-03
B -4.456747E-01 8.931575E-01 6.036308E-02
C 2.533584E-02 -5.481828E-02 9.981749E-01

ANGLES BETWEEN PRINCIPAL AXES AND ORIGINAL AXES (DEGREES)
X Y Z
A 26.512576 63.487657 89.896740
B 116.466512 26.727256 86.539347
C 88.548208 93.142432 3.462197

denkos