ABINIT Discussion Forums

Posted: **Wed Jun 09, 2010 7:58 pm**

Dear All,

I have a problem with input variable 'istwfk' and the error is as followings:

hdr_vs_dtset : WARNING - Mismatch in nkpt
Expected = 34 Found = 8

Subroutine Unknown:0:ERROR
Cannot continue, basic dimensions reported in the header do not agree with input file.
Check consistency between the content of the external file and the input file.
-P-0000
-P-0000 leave_new : decision taken to exit ...

Posted: **Thu Jun 10, 2010 10:02 am**

Please, check carefully that you didn't change the k-point set along with the different runs.
ngkpt, shiftk etc... should be the same in all the steps of the GW calculation.

Fabien

Posted: **Thu Jun 10, 2010 2:53 pm**

Dear Fabien,

Thank you very much for reply!
I think I make the same ngkpt and shiftk in all the steps of the GW calculation. Could you check the input file for me? I really appreciate your help.

Thanks and Best regards,
Xueping Jiang

Posted: **Fri Jun 11, 2010 10:17 am**

The shifts you used do not yield a regular grid in the full BZ.

Code: Select all

nshiftk1 4
shiftk1  0.5 0.5 0.0  # These shifts will be the same for all grids
         0.5 0.0 0.0
         0.0 0.5 0.0
         0.0 0.0 0.0

For your hexagonal cell, it is usually advised to use either a single shift

Code: Select all

nshiftk 1
shiftk   0.0 0.0 0.5

or even safer no shift at all:

Code: Select all

nshiftk 1
shiftk   0.0 0.0 0.0

Try this and let me know the outcome.
Cheers,

Fabien

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