[Pw_forum] ph.x error

[Tushar Gupta]

Thanks Nicola

*Tushar  Gupta.*

On Thu, May 26, 2016 at 4:08 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

>
> For smearing you can read this:
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>
> a good smearing is typically 0.2-0.3 eV - but degauss is
> in Ry, so you need to give something like 0.015-0.022.
>
> For ecutwfc and ecturho have a look at http://materialscloud.org
>
> nicola
>
>
> On 26/05/2016 11:16, Tushar Gupta wrote:
> > Many thanks stefano for the kind suggestion but the folder is already
> > there, which has the pp file I am using. secondly I tried using the
> > degauss value of 0.1 but then some charge error was coming that's why I
> > increased the value to 0.2. I used the M-V smearing because somewhere I
> > read that it is good to use in case of metals.
> >
> > can you recommend me any reference material so that I may develop good
> > understanding of what values to choose for ecutwfc, degauss, ecutrho
> > etc. when I opened my pp file the ecutwfc and ecutrho value mentioned
> > were 0.00, 0.00 and when I used these values in the scf run the error
> > came that the values were very small.
> > also rhodium has 45 electrons so what should I keep the nbnds value?
> >
> > Regards:
> > Tushar
> >
> > */_Tushar  Gupta._/*
> >
> > On Thu, May 26, 2016 at 12:29 AM, stefano de gironcoli
> > <degironc at sissa.it <mailto:degironc at sissa.it>> wrote:
> >
> >     dear Tushar Gupta
> >
> >        the message says the code could not find a file.
> >        is the file there at the end of the scf run ?
> >
> >        by the way remember that the units of degauss are Rydberg!
> >
> >        0.2 Ry = 2.7 eV is a huge smearing, even with m-v smearing type I
> >     would expect a significant effect and in any case you should then
> >     include many more bands so that the occupation number is decayed to
> >     zero before you stop summing. use verbosity='high' to monitor the
> >     occupation numbers if you are not sure.
> >
> >        stefano
> >
> >
> >        On 25/05/2016 20:42, Tushar Gupta wrote:
> >>     why is the following error coming on running the ph.x code:
> >>
> >>     Program PHONON v.4.3.2     starts on 25May2016 at 21:26:56
> >>
> >>          This program is part of the open-source Quantum ESPRESSO suite
> >>          for quantum simulation of materials; please cite
> >>              "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
> >>     (2009);
> >>               URL
> >>     <http://www.quantum-espresso.org/>http://www.quantum-espresso.org",
> >>          in publications or presentations arising from this work. More
> >>     details at
> >>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
> >>
> >>          Parallel version (MPI), running on     1 processors
> >>
> >>          Ultrasoft (Vanderbilt) Pseudopotentials
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>          from pp_check_file : error #       2
> >>          file /home/vipin/tmp/rhodium.save not found
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>          stopping ...
> >>
>  --------------------------------------------------------------------------
> >>     MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> >>     with errorcode 0.
> >>
> >>     NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> >>     You may or may not see output from other processes, depending on
> >>     exactly when Open MPI kills them.
> >>
>  --------------------------------------------------------------------------
> >>     ~
> >>     have a look at my attached input/output files.
> >>
> >>     */_Tushar  Gupta._/*
> >>
> >>
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> >
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> >
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>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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