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Why does La element have no La_2/_3 pseudopotential, while other rare earth element Ce-Lu has _2/_3 pseudopotential.

Hi,

If the formal valency of 3 is considered (supposing that it is the most commone one), then the number of f electrons that are kept frozen in the core should be 3-3=0 (the electronic configuration of La outside the Xe shell is given as 5d6s^2). Thus, no f electrons to freeze into the core.

Thank you for your reply. My current system is 79Fe1X(La-Lu). May I ask why I am using the pseudopotential of PAW-PBE of Ce-Lu, and the structural optimization always fails to converge?

In order to provide some help, we would need the input files as explained at forum/viewtopic.php?f=4&t=17928

thank you for your reply. This is a bulk system of 79Fe1Tb, the pseudopotential used is PAW_PBE, but no convergent results are obtained

If you want some help for your convergence problem, then you need to provide the input files and the OUTCAR of your calculation on 79Fe1Tb. Also, you should mention a few more things, like how many attempts you have made or if you have already tried to improve convergence by modifying the INCAR files, etc.

Thank you for your reply. I have tried to remove the magnetism, modify the convergence criteria, and encut, but I have not obtained the result of convergence.

At the end of OUTCAR, there is the message "ZBRENT: fatal error in bracketing please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue". Have you tried to do it and continue the calculation?