If you select restart_mode='restart' the code should restart from the
atomic positions of the last previous run and start a new electronic
self-consistency step. No warranty it will work, though
Paolo
On 23/09/2022 21:55, Ilias Miroslav, doc. RNDr., PhD. wrote:
Hello,
I got geometry optimization crash after 17 geometry steps, crash
happened inside the SCF step. QE manual says that restart is possible
only after a clean stop, what is not my case.
I have the last geometry preserved in the output file, which I can
copy&paste into a new input file. But there a way to preserve all the
geometry optimization steps ?
The remaining working files are:
[email protected]:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
qe.bfgs qe.save/ qe.update
[email protected]:/lustre/ukt/milias/scratch/QEjob.long.N4.n240.jid66144685/.ls
qe.save/
charge-density.dat data-file-schema.xml
Could these files be used for a nice geometry optimization restart,
please ? I am running PWSCF v.7.1.
Best, Miro
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
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
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
