[CP2K-user] Struggling with getting converge for Zr(110) optimisation
Ohaya lawrence
xunl... at gmail.com
Mon Dec 14 02:11:36 UTC 2020
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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