ABINIT Discussion Forums

Hello,

Does anyone know how to solve the below problem during screening calculation using the gwcomp technique?
''gwcompleteness.F90:149:WARNING
Number of G1-G2 pairs outside the G-sphere for Wfns = 396572"

It is suggested to use either larger ecutwfn or smaller ecuteps to get rid of that. However, my ecuteps is 5 Ry already small and ecutwfn is the default of ecut which cannot be larger. Any idea?

Best,
xW

I also tried to increase ecutwfn to 40 and 50 Ha, the number of G1-G2 pairs did decrease, but still a huge number, about 1e+5. Anything else I can try?

This problem may be due to the large anisotropy of my system. I have a very long crystal length.

wxiaom86 wrote:Hello,

Does anyone know how to solve the below problem during screening calculation using the gwcomp technique?
''gwcompleteness.F90:149:WARNING
Number of G1-G2 pairs outside the G-sphere for Wfns = 396572"

It is suggested to use either larger ecutwfn or smaller ecuteps to get rid of that. However, my ecuteps is 5 Ry already small and ecutwfn is the default of ecut which cannot be larger. Any idea?

Best,
xW

1 year too late maybe:

Getting G1-G2 vectors outside the G-sphere for wfn is fine I think, but the question is whether the summation in the gwcomp method is converged (when summing over G vectors inside the G-sphere). I just made a post that might affect the results that you're getting.
viewtopic.php?f=11&t=4071

Best
Yuanxi Wang

Dear wxiaom86
My problem is similar to yours. Please tell me how did you solve it ? please see below my error

--- !ERROR
src_file: kgindex.F90
src_line: 110
mpi_rank: 2
message: |
The G-vector with ig: 4436 falls outside the FFT box.