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 : [email protected] <mailto:[email protected]>
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