[Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

[Karim Elgammal]

I am not experienced with such systems, but I have some comments that may
help you:
- convergency values are quite harsh (1e-8) try reducing it.
- why not to use gaussian smearing as a start
- why didn't specify value for ecutrho?
- maybe starting with smaller k-point mesh then restart upon the resultant
relaxed structure can help

take care as 'O' can be problematic sometimes

Karim
KTH
SE
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