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G1-G2 pairs outside the G-sphere in screening calculation
Posted: Sat May 27, 2017 11:01 pm
by wxiaom86
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
Re: G1-G2 pairs outside the G-sphere in screening calculatio
Posted: Sun May 28, 2017 6:44 am
by wxiaom86
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?
Re: G1-G2 pairs outside the G-sphere in screening calculatio [SOLVED]
Posted: Fri Dec 08, 2017 5:42 pm
by wxiaom86
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
Re: G1-G2 pairs outside the G-sphere in screening calculatio
Posted: Wed Mar 20, 2019 4:59 pm
by yow5110
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=4071Best
Yuanxi Wang
Re: G1-G2 pairs outside the G-sphere in screening calculation
Posted: Mon Mar 23, 2020 6:57 pm
by hameed1987
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.