[Pw_forum] Problem with phonon calculation
Arun Kumar Manna
arunmanna at jncasr.ac.in
Fri Oct 3 11:24:38 CEST 2008
Dear All,
I am facing problem during phonon calculation with PWscf.
It creates a lot of files of total size about 65GB and on successfully
completion of scf step, it starts to calculate phonon step but after some
time it was killed. Herein, I have attached my input file.
Could anybody please help me regarding this?.
Thanks,
Arun
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> Today's Topics:
>
> 1. Re: Quick question on Hartwigsen-Goedeker-Hutter
> pseudopotential (Eyvaz Isaev)
> 2. about projwfc.x (babderre at physics.auth.gr)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 2 Oct 2008 16:10:53 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter
> pseudopotential
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <958267.94779.qm at web65715.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset=us-ascii
>
> Dear Willy,
>
> --- On Fri, 10/3/08, willy kohn <willykohn at gmail.com> wrote:
>
>> I was told that with a LDA PP, Ge has a vanishing
>> or negative band gap at Gamma point. But with this PP, > it has a gap of
>> 0.50eV (using experimental lattice) or
>> 0.80 eV (after relaxation).
>
> Please recall that we use the Density Functional Theory, that is the
> theory of the ground state, and it is not obliged to give correct
> excitation energies in semiconductors. Besides, we apply the Local Density
> Approximation which underestimates the band gap, even gives negative band
> gap in Ge. This is well known fact. The source of this fault is the use of
> single-particle Shrodinger equation, but the use of the quasiparticle
> equation with the self-energy operator is more correct. There are few
> recipes how to deal with this equation. The so called GW method is among
> them.
>
> Another point is proper account of exchange-correlation interactions. It
> is well known that the use of the functionals like PBE0, B3LYP gives
> improved results for insulating systems concerning their electronic
> structure. For the reference please have a look at /examples-EXX (for Si).
>
> So, if the HGH pseudopotentials are used in the framework of the DFT-LDA,
> unlikely they can give correct band gap due to the fault of the underlying
> method.
> Even all-electron methods within the LDA fail to predict the band gap (as
> example see PHYSICAL REVIEW B 67, 155208 2003).
>
> Bests,
> Eyvaz.
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
>
>
>
>> I'm not sure what I
>> knew is correct, and that is the reason I wanted another PP
>> to verify.
>>
>> Best,
>>
>> Wei
>>
>>
>>
>> On Thu, Oct 2, 2008 at 2:12 PM, Axel Kohlmeyer
>> <akohlmey at cmm.chem.upenn.edu>wrote:
>>
>> > On Thu, 2 Oct 2008, willy kohn wrote:
>> >
>> > WK> Hi, Axel:
>> > WK>
>> > WK> Thanks a lot for your quick answer. I need to
>> do some calculations on
>> > some
>> > WK> compound semiconductors of Ge. But the PP
>> (Ge.pz-bhs.UPF) provided in
>> > the
>> > WK> PWSCF website yeided some results that I
>> don't understand. So I would
>> > like
>> >
>> > perhaps it would be useful to explain in more detail
>> what
>> > is confusing you and what calculation you did with
>> what input.
>> > perhaps some people here can comment on it. it is
>> always easy
>> > to blame the pseudopotential (sometimes rightfully
>> so), but
>> > more often than not, the real cause is in not doing a
>> calculation
>> > correctly, or not using a pseudopotential correct.
>> >
>> > WK> to use some other PP's to check if I did
>> the calculation correctly. Any
>> > WK> suggestions?
>> >
>> > i have a set of Ge pseudopotentials generated from
>> parameters
>> > for a norm-conserving troullier-martins potential that
>> is in
>> > the extended CPMD psp library. they have seen only
>> very minimal
>> > transferability testing (using an atomic code in
>> bessel basis),
>> > but so far seem to be ok, except for the OLYP one
>> which has a
>> > ghost in the s-channel.
>> >
>> > i can send them to you in a private mail, if you are
>> interested.
>> > no guarantees etc...
>> >
>> > cheers,
>> > axel.
>> >
>> > WK>
>> > WK> Best,
>> > WK>
>> > WK> Wei
>> > WK>
>> > WK> On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer
>> <
>> > akohlmey at cmm.chem.upenn.edu
>> > WK> > wrote:
>> > WK>
>> > WK> > On Thu, 2 Oct 2008, willy kohn wrote:
>> > WK> >
>> > WK> > WK> Dear PWSCF users:
>> > WK> > WK>
>> > WK> > WK> I have a quick question about using
>> > WK> > WK> Hartwigsen-Goedeker-Hutter<
>> > WK> >
>> >
>> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade
>> > WK> > >pseudopotential
>> > WK> > WK> with PWSCF. Is there any converter
>> to transfer the HGH pp
>> > WK> > WK> format to UPF used in PWSCF?
>> > WK> >
>> > WK> > none that i am aware of.
>> > WK> >
>> > WK> > the GTH pseudopotentials are analytical in
>> real and reciprocal
>> > WK> > space and to incorporate them properly,
>> one would have to do a
>> > WK> > lot of programming. in the CPMD code (from
>> http://www.cpmd.org)
>> > WK> > they are treated as a special case,
>> similar to ultra-soft psps.
>> > WK> >
>> > WK> > is there any particularly reason you'd
>> need any of those?
>> > WK> >
>> > WK> > cheers,
>> > WK> > axel.
>> > WK> >
>> > WK> >
>> > WK> > WK>
>> > WK> > WK> Best,
>> > WK> > WK>
>> > WK> > WK> Wei
>> > WK> > WK>
>> > WK> > WK> Georgia Tech
>> > WK> > WK>
>> > WK> >
>> > WK> > --
>> > WK> >
>> >
>> =======================================================================
>> > WK> > Axel Kohlmeyer
>> akohlmey at cmm.chem.upenn.edu
>> > http://www.cmm.upenn.edu
>> > WK> > Center for Molecular Modeling --
>> University of Pennsylvania
>> > WK> > Department of Chemistry, 231 S.34th
>> Street, Philadelphia, PA
>> > 19104-6323
>> > WK> > tel: 1-215-898-1582, fax: 1-215-573-6233,
>> office-tel:
>> > 1-215-898-5425
>> > WK> >
>> >
>> =======================================================================
>> > WK> > If you make something idiot-proof, the
>> universe creates a better
>> > idiot.
>> > WK> >
>> > WK>
>> >
>> > --
>> >
>> =======================================================================
>> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
>> http://www.cmm.upenn.edu
>> > Center for Molecular Modeling -- University of
>> Pennsylvania
>> > Department of Chemistry, 231 S.34th Street,
>> Philadelphia, PA 19104-6323
>> > tel: 1-215-898-1582, fax: 1-215-573-6233,
>> office-tel: 1-215-898-5425
>> >
>> =======================================================================
>> > If you make something idiot-proof, the universe
>> creates a better idiot.
>> >
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>
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Fri, 3 Oct 2008 02:44:49 +0300
> From: babderre at physics.auth.gr
> Subject: [Pw_forum] about projwfc.x
> To: pw_forum at pwscf.org
> Message-ID: <1222991089.48e55cf10b729 at mail.physics.auth.gr>
> Content-Type: text/plain; charset=ISO-8859-1
>
>
> Dear all users,
>
> I work with QE 4.0.1 in cluster
>
> the pw.x work fine ,for projwfc.x I have use :
> [mpirun -np 4 projwfc.x -npool 4 < input ] , I have also try -npool 1
> with
> (wf_collect=.true.) to save wavefunctions into a single directory)
> I got the following error:
>
> ----------------------------------------------------------------
> Program POST-PROC v.4.0.1 starts ...
> Today is 2Oct2008 at 16:41:51
>
> Parallel version (MPI)
>
> Number of processors in use: 4
> K-points division: npool = 4
> MPI Application rank 0 killed before MPI_Finalize() with signal 11
> ----------------------------------------------------------------------
>
> hope to have some help.
>
> Belabbes.
> http://parsem.physics.auth.gr/belabbes.htm
>
>
>
>
> ------------------------------
>
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>
> End of Pw_forum Digest, Vol 16, Issue 4
> ***************************************
>
--
PhD Student
JNCASR, Bangalore-560064
India
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