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[Quan Phung Manh <manhquank9@gmail.com>]

Dear Abinit users
I'm learning structures of metal oxide surfaces, the surfaces contain about 20-40 atoms with 10 Angstrom vacuum. As usual, I determine Ecut convergence, but I really don't know if Ecut is high enough. In some Abinit Tutorials, we increase Ecut until the change of total energy is about 0.1 mHa. But with large systems, Ecut need to be very huge to obtain such small change of Total energy and the computational cost and the memory requirements increase remarkably. With huge systems, I often choose Ecut until the Energy difference reaches 3mHa = 2kcal/mol. I wonder if this convergence condition is enough and there are rules to treat Ecut convergence? I only investigate structure, electron density and DOS of the systems.

Sorry for such an old question.
Best regards


-- 
Quan Phung Manh
Khoa Hoá học - ĐH Khoa học Tự nhiên - 19 Lê Thánh Tông Hà Nội