G1-G2 pairs outside the G-sphere in screening calculation  [SOLVED]

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G1-G2 pairs outside the G-sphere in screening calculation

Postby wxiaom86 » Sat May 27, 2017 11:01 pm

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
wxiaom86
 
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Re: G1-G2 pairs outside the G-sphere in screening calculatio

Postby wxiaom86 » Sun May 28, 2017 6:44 am

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?
wxiaom86
 
Posts: 14
Joined: Tue Nov 29, 2016 7:28 pm

Re: G1-G2 pairs outside the G-sphere in screening calculatio  [SOLVED]

Postby wxiaom86 » Fri Dec 08, 2017 6:42 pm

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
wxiaom86
 
Posts: 14
Joined: Tue Nov 29, 2016 7:28 pm

Re: G1-G2 pairs outside the G-sphere in screening calculatio

Postby yow5110 » Wed Mar 20, 2019 5:59 pm

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
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