Dear Minoru, Thank you again for the response!
I tried increasing the ecutwfc (with ecutrho accordingly) though I had been using safe 'converged' values, decreasing conv_thr, adding more vacuum, nothing worked yet. If you do not mind I will send you the email (from this (very nice!) paper: https://arxiv.org/pdf/2012.10090.pdf) with the preudopotentials and inputs. Maybe you would see the source of a trouble. Thank you, -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
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