[Wien] Energy in SCF NOT CONVERGED

[Sanjay Pachori]

Thank you very much for your proper guidence


On Thu, Aug 20, 2020 at 11:49 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> It gives this message, because you made an error when editing the
> run_lapw line in optimize.job.
>
> > ERROR: option 0.0001 does not exist !
>
> You have to write:  run_lapw -ec 0.0001; not just: run_lapw 0.0001
>
> In any case, from the output on the screen for ETEST and CTEST  you can
> see that the calculations are VERY WELL converged.
>
> > ec cc and fc_conv 0 1 1
> > in cycle 37    ETEST: .0000000100000000   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 38    ETEST: .0000000050000000   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 39    ETEST: 0   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 40    ETEST: 0   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> >
> >>   energy in SCF NOT CONVERGED
> >
> > Although I have successfully completed volume optimization calculations
> > of the other materials of the same group. But in this, I am getting
> > error msg again and again. Kindly tell me the solution.
> > Thanks and Regards
> >
> > Sanjay Pachori
> >
> >
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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-- 

Sanjay Pachori

Assistant Professor (Physics)
Jaipur National University

SIILAS Campus

Contact No. +91-9785459874

Jaipur- Rajasthan
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