<div dir="ltr">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. <div><br></div><div>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.</div><div>also rhodium has 45 electrons so what should I keep the nbnds value?</div><div><br></div><div>Regards:</div><div>Tushar</div></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 12:29 AM, stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>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 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.<br>
<br>
stefano<div><div class="h5"><br>
<br>
On 25/05/2016 20:42, Tushar Gupta wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div style="font-size:12.8px">why is the following error coming
on running the ph.x code:</div>
<div style="font-size:12.8px"><br>
</div>
<div style="font-size:12.8px">
<div><font color="#0000ff">Program PHONON v.4.3.2 starts
on 25May2016 at 21:26:56</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> This program is part of the
open-source Quantum ESPRESSO suite</font></div>
<div><font color="#0000ff"> for quantum simulation of
materials; please cite</font></div>
<div><font color="#0000ff"> "P. Giannozzi et al., J.
Phys.:Condens. Matter 21 395502 (2009);</font></div>
<div><font color="#0000ff"> URL <a href="http://www.quantum-espresso.org/" target="_blank"></a><a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",</font></div>
<div><font color="#0000ff"> in publications or
presentations arising from this work. More details at</font></div>
<div><font color="#0000ff"> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> Parallel version (MPI),
running on 1 processors</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> Ultrasoft (Vanderbilt)
Pseudopotentials</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font color="#0000ff"> from pp_check_file : error #
2</font></div>
<div><font color="#0000ff"> file
/home/vipin/tmp/rhodium.save not found</font></div>
<div><font color="#0000ff"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"> stopping ...</font></div>
<div><font color="#0000ff">--------------------------------------------------------------------------</font></div>
<div><font color="#0000ff">MPI_ABORT was invoked on rank 0 in
communicator MPI_COMM_WORLD</font></div>
<div><font color="#0000ff">with errorcode 0.</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff">NOTE: invoking MPI_ABORT causes
Open MPI to kill all MPI processes.</font></div>
<div><font color="#0000ff">You may or may not see output from
other processes, depending on</font></div>
<div><font color="#0000ff">exactly when Open MPI kills them.</font></div>
<div><font color="#0000ff">--------------------------------------------------------------------------</font></div>
<div>~</div>
</div>
<div style="font-size:12.8px">have a look at my attached
input/output files.</div>
<div style="font-size:12.8px"><br>
</div>
<div>
<div>
<div dir="ltr"><font face="georgia, serif" size="4" color="#0000ff"><b><i><u>Tushar Gupta.</u></i></b></font></div>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
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