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Dear All,

I am doing the calculations of the indirect band gap structure (TiO2). For the last step, using Wannier90, I always have a problem:

mlwfovlp_qp: WARNING
The input *_WFK file of LDA wavefunctions to be converted
to GW quasiparticle wavefunctions MUST have been written in
the run that produced the GW *_KSS file using kssform 3,
the ONLY value of kssform permitted for GW Wannier functions.
Otherwise, the *_QPS file needed here will be inconsistent,
and the output quasiparticle wavefunctions will be garbage.
No internal check that can verify this is presently possible.


mlwfovlp_qp : ERROR
Set of GW irreducible-zone kptgw in input file is inconsistent
with full-zone set being used for wannier90 setup.
Action : correct input data
-P-0000
-P-0000 leave_new : decision taken to exit ...

Actually,the input *_WFK file of LDA wavefunctions is written in the run that produced the GW *_KSS file using kssform 3.
Also, set of GW irreducible-zone kptgw in input file in my calculations are as follows:

0.125 0.125 0.125
0.375 0.125 0.125
0.375 0.375 0.125
0.125 0.125 0.375
0.375 0.125 0.375
0.375 0.375 0.375
Those for wannier90 setup:

1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01

I also used the kptgw for wannier90 setup that is exactly the same as GW calculations. but I still got this error.

It would be very nice if someone could give me some suggestions. Thank you in advance.

Best,

wgao