Dear all,

I have started using quantum espresso version 5.4.0 for some constrained
magnetization calculations. I followed the procedure written in the
INPUT_PW file (if the scf calculation does not converge, try to reduce
lambda to obtain convergence, then restart the run with a larger lambda).
The second step, 'restart mode', does not work, and I got the following
error :

     Error in routine read_wavefunctions (1):
     wavefunctions unit (iunwfc) is not opened


This error was reported recently,
http://qe-forge.org/pipermail/pw_forum/2016-April/109669.html,
and it was suggested to use to keys, startingpot='file' and
startingwfc='file' in the input file. I did, but again I got same error
message.
I also checked the restart mode for some simple calculations, but it didn't
work for version 5.4.0. However, it works well for version 4.2.0.

Is there any way to make the restart mode working in QE.5.4.0 ?



Best,
Farideh

------------------------
Farideh Hajiheidari

RWTH University Aachen
Institute for Theoretical Solid State Physics
Otto-Blumenthal-Strasse
D-52074 Aachen (Germany)
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Reply via email to