[Pw_forum] g-tensor

[zhang123]

Dear PWSCF users,
I am calculating the g-tensor of one  Li-transition metal system. The output of the g-tensor is like this :
.....................................................
End of magnetic susceptibility calculation
 
     f-sum rule (1st term):
          -163.9982          0.0000          0.0000
             0.0000       -163.9976          0.0000
             0.0000          0.0000       -163.9989

     f-sum rule (2nd term):
             0.0000          0.0000          0.0000
             0.0000          0.0000          0.0000
             0.0000          0.0000          0.0000

     f-sum rule (should be  -164.0000):
          -163.9982          0.0000          0.0000
             0.0000       -163.9976          0.0000
             0.0000          0.0000       -163.9989

     chi_bare pGv (HH) in paratec units:
        15.247363     -0.128226     -0.150738
        -0.174620     77.802017      0.983695
        -0.158340      1.028201     56.910815

        15.247363      0.000000      0.000000
         0.000000     77.802017      0.000000
         0.000000      0.000000     56.910815

     chi_bare vGv (VV) in paratec units:
        20.569049     -0.121267     -0.132098
        -0.121895     82.351512      1.061838
        -0.131735      1.059697     60.899850

        20.569049      0.000000      0.000000
         0.000000     82.351512      0.000000
         0.000000      0.000000     60.899850

     chi_bare pGv (HH) in 10^{-6} cm^3/mol:
            72.4569          0.0000          0.0000
             0.0000        369.7225          0.0000
             0.0000          0.0000        270.4456

     chi_bare vGv (VV) in 10^{-6} cm^3/mol:
            97.7461          0.0000          0.0000
             0.0000        391.3421          0.0000
             0.0000          0.0000        289.4018

     Contributions to the EPR g-tensor (in ppm): -----------------------------
 
     Relativistic mass correction bare :    -7437.79
     Relativistic mass correction gipaw:    -3285.47
 
     Delta_g SO - bare term:
         -3408.18          0.00          0.00
             0.00      -6188.63          0.00
             0.00          0.00      -5178.27

 
     Delta_g SO - diamagnetic term:
          3489.10          0.07         -0.04
             0.07       3405.31         -8.95
            -0.04         -8.95       3514.10

 
     Delta_g SO - paragnetic term:
        893322.38      -1142.51         65.54
         -1589.10    1615638.61      16982.30
          -798.75      15857.81    1375023.81

 
     Delta_g SOO - a la Paratec:
        -42274.92          0.00          0.00
             0.00     -79289.01          0.00
             0.00          0.00     -66047.05

 
     Delta_g SOO - Eq.(7):
        -20659.03          0.00          0.00
             0.00     -56246.34     -36292.45
             0.00     -31854.57     -32554.18

 
     Delta_g total (SOO a la Paratec): ---------------------------------------
        209901.58       6678.24    -723798.49
        374655.39     379845.70       4181.30
           665.03   -1460104.17     301262.65

 
     Delta_g total (SOO as in Eq.(7)): ---------------------------------------
        215505.25       -285.61         16.38
          -397.26     386471.42      -4829.77
          -199.70      -4001.43     332520.55

---------------------------------------.......

from the result, it seems that the output of g-tensor is not in its principle axis system. Does it use  the same cart. coord as the crystal?  (the system  I calculated is Orthorhombic P, so the x, y, z axis of cart. coord  are a, b, c, respectively). Is it right?   I would much appreciate your help.

Best regards,
ys zhang

School of physics
Huazhong university of scicence and technology
China


 		 	   		  
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