How to use USPEX together with cp2k properly?

[Yike Huang]

Dear USPEX users and developers, 

For I'm studying optimization problem of nanoparticle depodited on support, the total number of atoms is rather large, convergence of wavefunction is even impossible and also quite time consuming if I use QE. However I fail to find any examples illustrating how to use USPEX together with cp2k. 

More specifically, it is relatively easy to start cp2k calculation on generation1, but USPEX repeatedly raises error telling me that:

1.  many structures fail to relax. (but it is not true, cp2k successfully optimizes every individual, and I suppose it implies the failure of reading optimized structure) 

2.  can't find file lattice_stress. (however, in online manual there's no description about this file) 

So, if there are any examples about cp2k? Presently I have nearly no idea about how to fix problems. 

Thanks in advance. 

Yike Huang

[Peter Winey]

Dear all,

I was trying USPEX with cp2k and encountered a problem exactly the same as the one reported below.

At the end of the1st generation, the code appeared to try to read the cp2k output but failed. The code did something and deleted the "USPEX-1.cell" and "USPEX-pos-1.xyz" generated by cp2k and then claim too many relaxation failed.

Any idea what could have happened? With no access to the source code, it is very difficult to figure out what went wrong...

Thanks in advance for any input that you may have!

Best,

-Peter

[Xavier Bidault]

Dear Peter, 

It's not an issue in the source code but in the submit local or check local files that you can modify. There are 3 lines to comment or delete to properly work with cp2k. See the supplementary material of this paper:

https://doi.org/10.3390/molecules28114471

Best,

Xavier Bidault

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[Peter Winey]

Dear Xavier,

Thank you very much! You have been very kind and very helpful.

I learned a lot from your Molecules paper, truly great work!

Best,

Peter

[Huang Minlian]

Is...solved?