[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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