<div dir="ltr">Thanks Nicola</div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr"><font size="4" color="#0000ff" face="georgia, serif"><b><i><u>Tushar Gupta.</u></i></b></font></div></div></div>
<br><div class="gmail_quote">On Thu, May 26, 2016 at 4:08 PM, Nicola Marzari <span dir="ltr"><<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
For smearing you can read this:<br>
<a href="http://theossrv1.epfl.ch/Main/ElectronicTemperature" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/ElectronicTemperature</a><br>
<br>
a good smearing is typically 0.2-0.3 eV - but degauss is<br>
in Ry, so you need to give something like 0.015-0.022.<br>
<br>
For ecutwfc and ecturho have a look at <a href="http://materialscloud.org" rel="noreferrer" target="_blank">http://materialscloud.org</a><br>
<br>
nicola<br>
<span class=""><br>
<br>
On 26/05/2016 11:16, Tushar Gupta wrote:<br>
> Many thanks stefano for the kind suggestion but the folder is already<br>
> there, which has the pp file I am using. secondly I tried using the<br>
> degauss value of 0.1 but then some charge error was coming that's why I<br>
> increased the value to 0.2. I used the M-V smearing because somewhere I<br>
> read that it is good to use in case of metals.<br>
><br>
> can you recommend me any reference material so that I may develop good<br>
> understanding of what values to choose for ecutwfc, degauss, ecutrho<br>
> etc. when I opened my pp file the ecutwfc and ecutrho value mentioned<br>
> were 0.00, 0.00 and when I used these values in the scf run the error<br>
> came that the values were very small.<br>
> also rhodium has 45 electrons so what should I keep the nbnds value?<br>
><br>
> Regards:<br>
> Tushar<br>
><br>
</span>> */_Tushar Gupta._/*<br>
<span class="">><br>
> On Thu, May 26, 2016 at 12:29 AM, stefano de gironcoli<br>
</span><span class="">> <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a> <mailto:<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>> wrote:<br>
><br>
> dear Tushar Gupta<br>
><br>
> the message says the code could not find a file.<br>
> is the file there at the end of the scf run ?<br>
><br>
> by the way remember that the units of degauss are Rydberg!<br>
><br>
> 0.2 Ry = 2.7 eV is a huge smearing, even with m-v smearing type I<br>
> would expect a significant effect and in any case you should then<br>
> include many more bands so that the occupation number is decayed to<br>
> zero before you stop summing. use verbosity='high' to monitor the<br>
> occupation numbers if you are not sure.<br>
><br>
> stefano<br>
><br>
><br>
> On 25/05/2016 20:42, Tushar Gupta wrote:<br>
>> why is the following error coming on running the ph.x code:<br>
>><br>
>> Program PHONON v.4.3.2 starts on 25May2016 at 21:26:56<br>
>><br>
>> This program is part of the open-source Quantum ESPRESSO suite<br>
>> for quantum simulation of materials; please cite<br>
>> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502<br>
>> (2009);<br>
>> URL<br>
</span>>> <<a href="http://www.quantum-espresso.org/" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/</a>><a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
<span class="">>> in publications or presentations arising from this work. More<br>
>> details at<br>
>> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
>><br>
>> Parallel version (MPI), running on 1 processors<br>
>><br>
>> Ultrasoft (Vanderbilt) Pseudopotentials<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> from pp_check_file : error # 2<br>
>> file /home/vipin/tmp/rhodium.save not found<br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> stopping ...<br>
>> --------------------------------------------------------------------------<br>
>> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>
>> with errorcode 0.<br>
>><br>
>> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>
>> You may or may not see output from other processes, depending on<br>
>> exactly when Open MPI kills them.<br>
>> --------------------------------------------------------------------------<br>
>> ~<br>
>> have a look at my attached input/output files.<br>
>><br>
</span>>> */_Tushar Gupta._/*<br>
>><br>
>><br>
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</span><span class="HOEnZb"><font color="#888888">--<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
<a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
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