[QE-users] restarting the calculation

[Lorenzo Bastonero]

Dear Alex,

What do you mean with higher precision? Decreasing the threshold of the self-consistent cycle (i.e. ‘conv_thr’ in the ‘ELECTRONS’ tag)?
In this case you can add in ‘ELECTRONS’ the flags:
startingpot=‘file’
startingwfc=‘file’

If you instead mean increasing the cutoff on wfc, I don’t think that you can restart, since the charge density and wfc are defined on a different grid.
On the other hand, if you just want to increase the kpoints grid, you can put just the first flag, and leave out the strartingwfc flag. That will work for sure (like doing an nscf). 

Best wishes, 
Lorenzo Bastonero

> Il giorno 30 apr 2022, alle ore 22:08, Aleksandra Oranskaia <aleksandra.oranskaia at kaust.edu.sa> ha scritto:
> 
> 
> Hello dear users and developers of QE!
> 
> Can please somebody advise on how to restart the calculation when you successfully finish SCF calculation but want to re-run it with higher precision starting with the previously generated wavefunctions?
> 
> I tried restarting_mode = 'restart' but as I understand it works either for structural relaxations or non-complete SCF when max_sexonds was used. What am I missing?
> 
> Thank you!
> -- 
> Best wishes,
> Alex (she/her/hers),
> phd candidate in chemical sciences
> 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
> https://cpms.kaust.edu.sa/
> 
> This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email._______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220501/75d725c9/attachment-0002.html>