[Pw_forum] problem with ram.x

Mon Oct 6 10:54:22 CEST 2008

 Dear All,
 Could anyone please help me regarding how to use ram.x executable to
 calculate raman tensors?.
 Actually, in the example15, it is given but I didn't find the ram.x
 executable after successful installation of the package.

 Thanks,
 Arun

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> Today's Topics:
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>    1. file.xml (Mansoureh Pashangpour)
>    2.  k-points mismatch (Eyvaz Isaev)
>    3. Sorry (Eyvaz Isaev)
>    4. Re: file.xml (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 5 Oct 2008 10:07:45 +0330
> From: "Mansoureh Pashangpour" <mansourehp at gmail.com>
> Subject: [Pw_forum] file.xml
> To: Pw_forum at pwscf.org
> Message-ID:
> 	<cbe1626b0810042337v3c227508x8e954e479a6554ee at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all
> How can I plot a file with xml format?
> good luck
> Mansoureh
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> ------------------------------
>
> Message: 2
> Date: Sun, 5 Oct 2008 04:46:05 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: [Pw_forum]  k-points mismatch
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <829678.87709.qm at web65715.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset=us-ascii
>
> Dear developers,
>
> I have observed a mismatch between k-points generated
> by means of kpoints.x and phonons program, ph.x.
>
> The problem is that first I did phonon calculations for a base centered
> orthorhombic cell (ibrav=9) using 4x2x2 mesh (10 q-points) and got an
> error message from q2r.x "q not allowed".
> Well, something is wrong with the q-points.
> Then I tried to generate q-points using kpoints.x which stated that 4x2x2
> mesh "has not the correct symmetry" and gave only 6 q-points.
> OK, I used 4x3x3 to generate q-points and got 10 q-points without any
> message from kpoints.x.
> But when I started phonons with 4x3x3 q-mesh, the ph.x program generated
> 14 q-points.
>
> Can someone explain such kind discrepancy between two programs generating
> q-points? I used c/a=1.720447
> and b/a=1.857204.
>
> 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
>
>
> --- On Sun, 10/5/08, willy kohn <willykohn at gmail.com> wrote:
>
>> From: willy kohn <willykohn at gmail.com>
>> Subject: Re: [Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter
>> pseudopotential
>> To: eyvaz_isaev at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
>> Date: Sunday, October 5, 2008, 5:33 AM
>> Dear Eyvaz:
>> Thank you for your long reply. What you mentioned was
>> correct. I didn't
>> expect LDA PP's can gave me a good prediction to the
>> band gap and in fact
>> the band gap given by the PP is closer to the experimental
>> data than other
>> PP's. What I would like to know is what value for Ge is
>> 'typical' or
>> 'normal' for a LDA PP.
>>
>> Best,
>>
>> Wei
>>
>> On Thu, Oct 2, 2008 at 7:10 PM, Eyvaz Isaev
>> <eyvaz_isaev at yahoo.com> wrote:
>>
>> > 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.
>> > > >
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > >
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
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>> _______________________________________________
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>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sun, 5 Oct 2008 04:49:04 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: [Pw_forum] Sorry
> To: pw_forum at pwscf.org
> Message-ID: <34891.93876.qm at web65706.mail.ac4.yahoo.com>
> Content-Type: text/plain; charset=us-ascii
>
> Sorry, I was not so careful, I did not clean the previous message at the
> end of my mail.
>
> 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
>
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 6 Oct 2008 00:45:14 +0200 (CEST)
> From: "Lorenzo Paulatto" <paulatto at sissa.it>
> Subject: Re: [Pw_forum] file.xml
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <21803.82.50.174.28.1223246714.squirrel at webmail.sissa.it>
> Content-Type: text/plain;charset=iso-8859-1
>
>
> On Dom, Ottobre 5, 2008 08:37, Mansoureh Pashangpour wrote:
>>  Dear all
>>  How can I plot a file with xml format?
>
> Dear Mansoureh,
> you cannot plot them, they internal files in unsuitable format. Please
> read pp.x documentation instead, you'll find it in the Doc directory.
> There are also a few examples covering various kinds of plot.
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/
>
>
>
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> End of Pw_forum Digest, Vol 16, Issue 9
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