[Wien] optimize_abc continuation run

[pboulet]

Dear all,

I am optimizing an orthorhombic structure with optimize_abc (wien2k_21). As the structure is big I suspect the job will not finish before the queue reaches the CPU time limit of 24 hours.

The command I use is:
optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0 -min"

Can I continue the run properly with optimize_abc_lapw when the queue will stop the job, for instance with the command:
optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0 -min"  ?

If not, is there a way?

Thank you for your hints,
Best regards
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>



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