[Pw_forum] Too large susceptibility in NMR/ g-tensor calculations using GIPAW

[Aurab]

Dear QE users and developers,
I am facing a strange problem calculating g tensor of Al doped ZnO systems.
Some elements of the susceptibility tensor (chi_bare) is printed as ****** .
I assume this is probably due to occurrence of a  very large number for that
element. Could you please tell me why the susceptibility is blowing up and
also what is chi_bare pGv and chi_bare vGv. The block of the output file is
given below.



End of magnetic susceptibility calculation

     f-sum rule:
      -285.026632      1.736420      0.008960
         1.735646   -277.370374      0.014146
         0.008277      0.011673   -280.653668

     f-sum rule (symmetrized):
      -281.198503      0.000000      0.000000
         0.000000   -281.198503      0.000000
         0.000000      0.000000   -280.653668

     chi_bare pGv (HH) in paratec units:
     90907.501059  ************   9207.951760
     ************  ************     23.037180
     13509.227748    -26.194227  ************

     ************      0.000000      0.000000
         0.000000  ************      0.000000
         0.000000      0.000000  ************

     chi_bare vGv (VV) in paratec units:
     60335.176596  ************   6700.192197
     ************  71027.408187     73.369691
      6701.964050     73.241903  ************

     65681.292392      0.000000      0.000000
         0.000000  65681.292392      0.000000
         0.000000      0.000000  ************


 **********************************************

Many regards,
Aurab

-- 
=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Aurab D. Chakrabarty
Room 2.22
The Lloyd Institute
School of Physics
Trinity College Dublin
Dublin 2
Ireland

Telephone: +353-1-896-8453
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20101017/146b8d10/attachment.html>