[QE-users] The problem which total energy repeat when vc-relaxing

[임용식]

Hello~ all



I'm currently vc-relaxing the lattice of "SrTiO3" with hybrid functional(hse06), but total energy isn't convergent and continues to repeat periodically.



I don't know what problem is.



I attach input file("STO.in"), output one("STOout.txt") and problematic scene.





Would you help me?





Thank you all



[https://res-h3.public.cdn.office.net/assets/mail/file-icon/png/generic_16x16.png]STO.in<https://gisto365-my.sharepoint.com/:u:/g/personal/dydtlr5506_gm_gist_ac_kr/EZGm5RCo2lNOssvbBbAPIwsBzAL0UKIRCid8TNhFMfB1CQ>
[https://res.cdn.office.net/assets/mail/file-icon/png/txt_16x16.png]STOout.txt<https://gisto365-my.sharepoint.com/:t:/g/personal/dydtlr5506_gm_gist_ac_kr/EcCQK4VJ0U9Nmii8AimwXGABqZEHiCddC6TMTkDKRpJk-A>



Sincerely





Yongsik Lym



Gwangju Institute of Science and Technology.
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