[QE-users] users Digest, Vol 144, Issue 3

[Anuja Chanana]

Dear Pietro,
Thanks for the reply.
Is there any special requirement of pseudopotential for running epsilon.x?
For e.g. can we use PAW or USPP pseudopotentials for epsilon.x calculations?

Thanks and Regards
Anuja




On Wed, Jul 3, 2019 at 3:30 PM <users-request at lists.quantum-espresso.org>
wrote:

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> Re: Calculation of epsilon.x (Pietro Delugas)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Tue, 2 Jul 2019 15:05:01 +0200
> From: Pietro Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Calculation of epsilon.x
> Message-ID: <634b7dac-be64-90b9-b3a1-d2ca92dca05e at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Anuja
>
> the calculation with a very dense k-point mesh is most likely looping
> through the k points and taking a lot of time before printing out anything.
>
> It is not necessary though to run the scf calculation with the very fine
> mesh; it is sufficient to run the scf calculation with a feaisble k
> point mesh for which you are confident to be at convergens, once done
> the scf calculation with the feasible converged mesh? you may run? nscf
> calculation with the finer mesh that you? need for the epsilon.x
> calculation.
>
> To speed up the calculation you may try to use the k-point parallelism:
> in suppose that you are using 20 MPI processes and that 4 of them are
> sufficient to run the iterative diagonalization for one k point, you can
> divide your 20 MPI processes in 5 pools each diagonalizing and assigned
> subset of the total k points. To do this you just have to run your pw.x
> command as:
>
> mpirun -np 20 pw.x -nk 5 -i input_nscf > out_nscf
>
> I hope this helps.
>
> kind regards - Pietro
>
> On 01/07/19 17:44, Anuja Chanana wrote::
> > Dear all,
> > I am trying to run epsilon.x by reading the following tutorial
> >
> https://www.paradim.org/sites/default/files/2019-05/Band_Structure_and_UV-VIS_Spectra.pdf
> >
> >
> > The manual says that for the calculation of epsilon, a finer-k mesh is
> > required like 30x30x30.
> > I have a triclinic system where
> > a = 6.3 A? b = 6.5 A? c = 5.9 A
> > alpha 121.358? beta 88.3349? gamma 106.391
> >
> > If I increase the k-mesh to 30x30x30, the initial scf simulation
> > doesn't run at all.
> > Nothing gets written. Why does that happen?
> > Has anyone experienced it before?
> >
> > Thanks
> > Anuja
> >
> >
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> > 07/01/19, 09:14:40 PM
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