Error: CPASSERT failed

[Lucas Bandeira]

Dear cp2k group,

I am trying to optimize a Cu structure using cp2k interfaced with ASE, but after the first SCF the calculations are interrupted, and the following message is printed:

CPASSERT failed

Could somebody help me to solve this error?

Attached are the ASE file that I am using, the cp2k input file that ASE generates, and the output file.

Yours faithfully,

Lucas Bandeira

[Krack Matthias (PSI)]

Hi Lucas

 

The extrapolation method USE_PREV_P is not available with k points in CP2K v6.1. Either you use the latest CP2K release (or the trunk version) or you switch to USE_GUESS as extrapolation method.

 

HTH

 

Matthias

 

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAM1%3DHZ%3Do0i%3DiAF_jUtVWV6WBmBaMOJWA5LS88DK2%2BGZAvxt%2BSw%40mail.gmail.com.

[Lucas Bandeira]

Thank you, Matthias.

But it only holds for cell or geometry optimization? Because so far I have performed SCF calculations using both k-points and USE_PREV_P as extrapolation method, and it worked pretty well.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/700ba4eaf50f4ef49165705a7a650381%40psi.ch.