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Dear Dr.Xavier,

Thank you for your kind suggestion.
I also calculated it using nband=28, however, the result is same.
I find a warning as following after the calculation for DATASET 2.
I don't know its meaning and is it related to my problem ?
I wish to get some further help!
Thank you very much!

B LIU

============================================================================

 ---- first-order wavefunction calculations are completed ----


 Total localisation tensor (bohr^2) in cartesian coordinates
  WARNING : still subject to testing - especially symmetries.
      direction              matrix element
   alpha     beta       real part   imaginary part
     1        1       0.9377667150    0.0000000000
     1        2       0.0000000000    0.0000000000
     1        3       0.0000000000    0.0000000000
     2        1       0.0000000000    0.0000000000
     2        2       0.9377667150    0.0000000000
     2        3       0.0000000000    0.0000000000
     3        1       0.0000000000    0.0000000000
     3        2       0.0000000000    0.0000000000
     3        3       0.8987990124    0.0000000000

  WARNING : Localization tensor in reciprocal space incomplete,
            transformation to cartesian coordinates may be wrong.

 respfn : d/dk was computed, but no 2DTE, so no DDB output.

==============================================================================