[QE-users] did the meaning of conv_thr change in pwscf 6.5?

[Paolo Giannozzi]

On Mon, Jan 20, 2020 at 8:54 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

did something change in the new version of PWSCF?
>

a lot of things changed, but nothing related to the self-consistency
threshold.

Note that if you are running a structural optimization, the effective
threshold is reduced, by default up to a factor 100, as the structural
optimization approaches the minimum, in order to prevent the
self-consistency error on forces to become too large wrt forces

Paolo


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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