<div dir="ltr"><div dir="ltr">Dear Pietro,</div><div dir="ltr">Thanks for the reply.</div><div dir="ltr">Is there any special requirement of pseudopotential for running epsilon.x?</div><div dir="ltr">For e.g. can we use PAW or USPP pseudopotentials for epsilon.x calculations?</div><div dir="ltr"><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="background-color:rgb(51,204,255)"><font size="2" face="arial, helvetica, sans-serif"><span style="background-color:rgb(0,0,0)"><span></span></span><span style="background-color:rgb(255,255,255)">Thanks and Regards<br>Anuja</span></font></span><div><br></div><div><div><br></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jul 3, 2019 at 3:30 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>Re: Calculation of epsilon.x (Pietro Delugas)<br><br>
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Message: 1<br>
Date: Tue, 2 Jul 2019 15:05:01 +0200<br>
From: Pietro Delugas <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Calculation of epsilon.x<br>
Message-ID: <<a href="mailto:634b7dac-be64-90b9-b3a1-d2ca92dca05e@sissa.it" target="_blank">634b7dac-be64-90b9-b3a1-d2ca92dca05e@sissa.it</a>><br>
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<br>
Dear Anuja<br>
<br>
the calculation with a very dense k-point mesh is most likely looping <br>
through the k points and taking a lot of time before printing out anything.<br>
<br>
It is not necessary though to run the scf calculation with the very fine <br>
mesh; it is sufficient to run the scf calculation with a feaisble k <br>
point mesh for which you are confident to be at convergens, once done <br>
the scf calculation with the feasible converged mesh? you may run? nscf <br>
calculation with the finer mesh that you? need for the epsilon.x <br>
calculation.<br>
<br>
To speed up the calculation you may try to use the k-point parallelism: <br>
in suppose that you are using 20 MPI processes and that 4 of them are <br>
sufficient to run the iterative diagonalization for one k point, you can <br>
divide your 20 MPI processes in 5 pools each diagonalizing and assigned <br>
subset of the total k points. To do this you just have to run your pw.x <br>
command as:<br>
<br>
mpirun -np 20 pw.x -nk 5 -i input_nscf > out_nscf<br>
<br>
I hope this helps.<br>
<br>
kind regards - Pietro<br>
<br>
On 01/07/19 17:44, Anuja Chanana wrote::<br>
> Dear all,<br>
> I am trying to run epsilon.x by reading the following tutorial<br>
> <a href="https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf" rel="noreferrer" target="_blank">https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf</a> <br>
><br>
><br>
> The manual says that for the calculation of epsilon, a finer-k mesh is <br>
> required like 30x30x30.<br>
> I have a triclinic system where<br>
> a = 6.3 A? b = 6.5 A? c = 5.9 A<br>
> alpha 121.358? beta 88.3349? gamma 106.391<br>
><br>
> If I increase the k-mesh to 30x30x30, the initial scf simulation <br>
> doesn't run at all.<br>
> Nothing gets written. Why does that happen?<br>
> Has anyone experienced it before?<br>
><br>
> Thanks<br>
> Anuja<br>
><br>
><br>
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