Dear community,
I am trying to perform SCF calculations needed for phonon disperssion with Phonopy. However, in some cases the SCF does not want to converge after 660 (sic!) iterations. I already tried changing ALGO to Damped and Conjugate, but it doesn't always solve the problem. Do you have any advice how I could get the correct results?
Best,
Piotr Szkudlarek
Problems with convergence in a singlepoint calculations
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piotr_szkudlarek
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henrique_miranda
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Re: Problems with convergence in a singlepoint calculations
It is hard to give general advice on this issue.
You might want to have a look at these recommendations:
https://www.vasp.at/wiki/index.php/Diff ... ge_systems
If you want more specific advice could you share the INCAR, POSCAR, KPOINTS, and POTCAR files?
Do you encounter these convergence issues only for some ionic displacements?
Did you try starting the calculations that don't converge from the CHGCAR of a calculation that does?
You might want to have a look at these recommendations:
https://www.vasp.at/wiki/index.php/Diff ... ge_systems
If you want more specific advice could you share the INCAR, POSCAR, KPOINTS, and POTCAR files?
Do you encounter these convergence issues only for some ionic displacements?
Did you try starting the calculations that don't converge from the CHGCAR of a calculation that does?