[CP2K-user] [CP2K:14388] Struggling with getting converge for Zr(110) optimisation

[Krack Matthias (PSI)]

Hi

You could try a larger smearing value. 300 K correspond to roughly 0.026 eV only. I guess you are using a larger ISMEAR value with VASP.

HTH

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Ohaya lawrence
Gesendet: Montag, 14. Dezember 2020 03:12
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:14388] Struggling with getting converge for Zr(110) optimisation

Hello everyone, I'm a green hand of CP2K. I try to compare the speed of CP2K and Vasp with  Zr(110) optimization. But  I fail to get converge for  Zr(110) optimization after 11 hours-running. Here are my input and output files.  I want to know why the same system in CP2K is so slow (compare with  2 hours-running in Vasp) and how to get a faster calculation in CP2K.
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