an error about 'istwfk'

[jiangx3]

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 ...

[bruneval]

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

[jiangx3]

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

[bruneval]

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