[CP2K-user] Final SCF calculation and Pulay stress.

Aliaksandr Yakutovich yakut... at gmail.com
Tue Jul 13 14:20:01 UTC 2021

Dear all,

We are trying to implement a workflow that performs cell optimisation. An 
important part of the workflows is the Pulay stress [1] analysis.- 
estimation of the error in the stress tensor introduced by the 
incompleteness of the basis set. 

Essentially, to compute the Pulay stress one needs to re-run the SCF 
(re-initialising the plane-wave basis set) with the final geometry.

At the same time, I believe, re-initialisation of the basis set happens 
before the very final SCF run (the one that starts with "Reevaluating 
energy at the minimum"). Can someone confirm that this is correct?

If that is correct, is there a possibility to print the stress tensor at 
this very final SCF step? We didn't find an option to enable that. Having 
this information printed would allow us to avoid re-running the SCF just to 
compute the final stress (the Pulay stress).

Best regards,

[1] https://iopscience.iop.org/article/10.1088/0953-8984/2/19/007

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210713/c4326f1c/attachment.htm>

More information about the CP2K-user mailing list