Dear Professor Blaha and wien2k community, I am working on a structure composed of Fe, Se, O, H and Li atoms, the initialization steps for the SCF calculations proceeded without any problem, though after almost a week of running the calculations nonstop, the first iteration of the SCF cycle has not yet been completed, it is still at the lapw1 stage. I have worked on other compounds of rather higher complexity and never have faced this type of problem, I would truly appreciate your assistance in resolving this issue.
I have attached my case.struct file below and in the initialization procedure I have used a separation energy of -6 Ry, 1000 k- points and an rkmax of 3 because of the existence of hydrogen (I have also tried rkmax 5). with regards, Farshad Nejadsattari
(Li0.8Fe0.2)OHFeSe.struct
Description: Binary data
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