Dear Behzad I am not sure I understand correctly your problem. If you mean post-processing by "restart" word, then: You need the former files such as wfn, charge, ... you must insert correctly the outdir and prefix in your new input file.
The xml is in outdir/prefix.save. Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Tue, 8/4/15, Behnaz Bagheri <[email protected]> wrote: Subject: [Pw_forum] problem restarting calculation with hybrid-ultrasoft pseudo potential using QE 5.2 To: "PWSCF Forum" <[email protected]> Date: Tuesday, August 4, 2015, 1:31 AM Dear all, I am using the new version of QE 5.2 and I am running a "relax" calculation with hybrid xc and ultrasoft pseudo potential. The problem is I cannot restart the calculation since It doesn't produce me an *.xml file in the output directory. I don't know what is the reason for it. Can anybody help me with it? Best, Behnaz -------------------------- Behnaz Bagheri PhD Candidate Department of Mathematics and Computer Science Centre for Analysis, Scientific Computing, and Applications W&I Technische Universiteit Eindhoven -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
