Troubles with coordinate system in output using POTC

denkos

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

GiacomoAmbrogio

Hi denkos,
From what I can see in the code, the components are not sorted automatically. CRYSTAL just diagonalizes the EFG tensor and prints the three eigenvalues as AA, BB, CC with their corresponding eigenvectors.

denkos

Okay, so then I need to sort the values manually according to convention. Thank you!