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[duan_semi <abinit_duan@126.com>]

 Dear Colleagues,

    I want to calculate the band gap at Gamma point of ZnS in zincblende structure, but
 Abinit stops in "DATASET  3" with message:

 
  check if the k-points for sigma are in the set of BZ
    0.000000000000000         0.000000000000000         0.000000000000000    
 findk : ERROR -
 k-point not in the set of kbz

 

In the calculation, I set ngkpt= 4 4 4,and 
  kpt        -1.25000000E-01 -2.50000000E-01  0.00000000E+00
             -1.25000000E-01  5.00000000E-01  0.00000000E+00
             -2.50000000E-01 -3.75000000E-01  0.00000000E+00
             -1.25000000E-01 -3.75000000E-01  1.25000000E-01
             -1.25000000E-01  2.50000000E-01  0.00000000E+00
             -2.50000000E-01  3.75000000E-01  0.00000000E+00
             -3.75000000E-01  5.00000000E-01  0.00000000E+00
             -2.50000000E-01  5.00000000E-01  1.25000000E-01
             -1.25000000E-01  0.00000000E+00  0.00000000E+00
             -3.75000000E-01  0.00000000E+00  0.00000000E+00
In the tutorial GW, the band gap at " -1.25000000E-01  0.00000000E+00  0.00000000E+00
" is calculated. Now I want to know how to calculate the band gap at Gamma(0 0 0), any suggestion will be helpful!

 

Thanks in advance,

Yifeng

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