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 ...
an error about 'istwfk'
Moderators: maryam.azizi, bruneval
Re: an error about 'istwfk'
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
ngkpt, shiftk etc... should be the same in all the steps of the GW calculation.
Fabien
Re: an error about 'istwfk'
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
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
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Re: an error about 'istwfk'
The shifts you used do not yield a regular grid in the full BZ.
For your hexagonal cell, it is usually advised to use either a single shift
or even safer no shift at all:
Try this and let me know the outcome.
Cheers,
Fabien
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