[Pw_forum] ph.x error

[Nicola Marzari]

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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-- 
----------------------------------------------------------------------
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