[Pw_forum] "restart" mode does not work in QE.5.4.0
p.giannozzi at gmail.com
Fri Sep 16 11:22:26 CEST 2016
Please see this:
On Fri, Sep 16, 2016 at 10:36 AM, Faride Hajiheidari <
hajiheidari.faride at gmail.com> wrote:
> 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,
> 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
> 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 ?
> Farideh Hajiheidari
> RWTH University Aachen
> Institute for Theoretical Solid State Physics
> D-52074 Aachen (Germany)
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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