Comments (5)
jmmshn
commented on June 11, 2024
1
So the entire tetrahedron method was reimplemented to be a bit more modern. I have not examined the original VASP5 code enough to say for sure.
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utf
commented on June 11, 2024
Thanks for this suggestion. I think using ISMEAR=14 makes a lot of sense. We might have to couple it with a custodian feature that fixes it back to 11 if an error occurs (e.g with older versions of VASP)
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JaGeo
commented on June 11, 2024
Probably and where one switches off symmetry.
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jmmshn
commented on June 11, 2024
Additional note on this.
I think ISMEAR=-5 + LORBIT=11 + NEDOS=3600 is extremely slow now due to interactions between the major changes made to the tetrahedron method and other parts of the VASP code.
I have not been able to finish the vast majority of these (fairly standard) calculations.
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JaGeo
commented on June 11, 2024
Did they maybe simply switch off the symmetry as a fix 😬
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