[Pw_forum] ph.x error

[Tushar Gupta]

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>
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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