[Pw_forum] problem restarting calculation with hybrid-ultrasoft pseudo potential using QE 5.2

[David Foster]

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 <behnaz.bagheri15 at gmail.com> wrote:

 Subject: [Pw_forum] problem restarting calculation with hybrid-ultrasoft pseudo potential using QE 5.2
 To: "PWSCF Forum" <pw_forum at pwscf.org>
 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
 
 					
 			
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