[Pw_forum] Pw_forum Digest, Vol 70, Issue 18

Shyam Khambholja physik.shyam at gmail.com
Sun Apr 21 18:36:04 CEST 2013


Dear Giuseppe,

Thanks for suggestion. I could install 5.0.2. version.

*Dr. Shyam G Khambholja,*
*Assistant Professor of Physics, *
*Indus University,*
*Ahmedabad,  *
*Gujarat, INDIA
*
*Cell No. : +91 999 888 3867, +91 846 062 8048*




On Fri, Apr 19, 2013 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>         pw_forum at pwscf.org
>
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> or, via email, send a message with subject or body 'help' to
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>    1. pseudopotential for Hg (shiva mokhavat)
>    2. Re: Installation error (Giuseppe Mattioli)
>    3. Re : problem with scf in ruthenium - textbook example
>       (Alexander Kulesza)
>    4. Re: pseudopotential for Hg (Giuseppe Mattioli)
>    5. Re: Pw_forum Digest, Vol 70, Issue 17 (Swati Khatta)
>    6. Re: pseudopotential for Hg (shiva mokhavat)
>    7. Re: Pw_forum Digest, Vol 70, Issue 17 (Bramha Pandey)
>    8. Error in routine core_charge_ftr (1): rgrid not allocated
>       (Bramha Pandey)
>    9. Re: Different number of symmetry operations (David Strubbe)
>   10. Re: Different number of symmetry operations (Paolo Giannozzi)
>   11. optical properties (shiva mokhavat)
>   12. Fwd: optical properties (shiva mokhavat)
>   13. PWSCF,    shiva mokhavat has invited you to open a Gmail account
>       (shiva mokhavat)
>   14. Re: optical properties (mohnish pandey)
>   15. Re: optical properties (shiva mokhavat)
>   16. Re: optical properties (Axel Kohlmeyer)
>   17. Re: optical properties (shiva mokhavat)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 18 Apr 2013 14:43:06 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: [Pw_forum] pseudopotential for Hg
> To: Pw_forum at pwscf.org
> Message-ID:
>         <CAOuZ-ag_GauTQLgS-MB8LmQ8qxybV01=
> FCsakAm4QcpPssXzBg at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> dear all
> I am trying to calculate optical properties for HgTe, but there is no norm
> conserving pseudopotential for Hg.could anyone help me in this?
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/20620d24/attachment-0001.html
>
> ------------------------------
>
> Message: 2
> Date: Thu, 18 Apr 2013 13:38:54 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] Installation error
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201304181338.54629.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain;  charset="utf-8"
>
>
> Dear Shyam
> Well... First of all you may try with the latest stable QE version
> (5.0.2). You will obtain also much more help!
> HTH
> Giuseppe
>
> On Thursday 18 April 2013 11:58:54 Shyam Khambholja wrote:
> > Dear all,
> >
> > I am trying to install quantum espresso on 64 bit hp work station. But
> > executables are not being generated.
> >
> > I am getting following error.
> >
> >
> > /usr/include/bits/stdio.h: In function ?memstat_?:
> > /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared
> > ?extern?
> > /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared
> > ?extern?
> > /usr/include/bits/stdio.h:45: error: static declaration of ?getchar?
> > follows non-static declaration
> > /usr/include/stdio.h:542: note: previous declaration of ?getchar? was
> here
> > /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:54: error: static declaration of
> ?fgetc_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked?
> > was here
> > /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:64: error: static declaration of
> ?getc_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked?
> was
> > here
> > /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:71: error: static declaration of
> > ?getchar_unlocked? follows non-static declaration
> > /usr/include/stdio.h:555: note: previous declaration of
> ?getchar_unlocked?
> > was here
> > /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared
> > ?extern?
> > /usr/include/bits/stdio.h:80: error: static declaration of ?putchar?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:89: error: static declaration of
> ?fputc_unlocked?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:99: error: static declaration of
> ?putc_unlocked?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:106: error: static declaration of
> > ?putchar_unlocked? follows non-static declaration
> > /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:126: error: static declaration of
> ?feof_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked?
> was
> > here
> > /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:133: error: static declaration of
> > ?ferror_unlocked? follows non-static declaration
> > /usr/include/stdio.h:832: note: previous declaration of ?ferror_unlocked?
> > was here
> > make[1]: *** [memstat.o] Error 1
> > make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib'
> > make: *** [libs] Error 2
> >
> > What should I do ?
> >
> > Thanks
> >
> > *Shyam G Khambholja*
> > *Indus University,*
> > *Ahmedabad,  *
> > *Gujarat, INDIA
> > *
> > *
> > *
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 18 Apr 2013 13:52:05 +0200
> From: Alexander Kulesza <CoolEsza at gmx.de>
> Subject: [Pw_forum] Re : problem with scf in ruthenium - textbook
>         example
> To: pw_forum at pwscf.org
> Message-ID: <516FDE65.5060707 at gmx.de>
> Content-Type: text/plain; charset=ISO-8859-15; format=flowed
>
> Dear developers and users,
> first of all: thanks for your response Emine and Gabriele, i have tried
> out your suggestions.
>
> -changing cutoffs does not affect the (really numerically unstalbe, not
> simply not converging) scf failure (see below for an example)
> - using differnet modifications works: ibrav=3 bcc  Ruthenium gives
> converged scf energies.
> - turning off symmetry does not affect failure
> - ihave tried cutoffs from 40/400 to 80/800 with no effect
> - trying Gabriele's suggestion (cutoff 200/800 ; only modified to
> coarser kpoint grid ) solved the problem (smaller cutoffs returned the
> "negative dr2" error)
> - i switched to the pslibrary-0.2.3  -> this easily gives converged scf
> energies
>
> would you recommend in this case to use the "old" PP
> (pslibrary 0.2.3  : Ru.pbe-spn-rrkjus_psl.0.2.3.UPF) ?
> Additionally, here also much more feasible cutoffs are suggested as i
> would like to simulate 4*4*2 surface  cells of hcp Ru(0001) ?
> Thank you for investing the time to respond!
> All the best
> Alexander
>
> Dr. Alexander Kulesza
> Post-Doc with R. Mitric        CTO of CreativeQuantum GmbH
> Department of Physics       Wegedornstra?e 32
> Free University Berlin          12524 Berlin
> Arnimallee 14
>
>
>
>       iteration #  1     ecut=    30.00 Ry     beta=0.80
>       Davidson diagonalization with overlap
>       ethr =  1.00E-02,  avg # of iterations =  5.4
>
>       Threshold (ethr) on eigenvalues was too large:
>       Diagonalizing with lowered threshold
>
>       Davidson diagonalization with overlap
>       ethr =  1.61E-04,  avg # of iterations =  3.2
>
>       negative rho (up, down):  0.578E-03 0.000E+00
>
>       total cpu time spent up to now is    448.59 secs
>
>       total energy              =    -410.75163143 Ry
>       Harris-Foulkes estimate   =    -410.68899116 Ry
>       estimated scf accuracy    <       0.04497447 Ry
>
>       iteration #  2     ecut=    30.00 Ry     beta=0.80
>       Davidson diagonalization with overlap
>       ethr =  1.41E-04,  avg # of iterations =  4.1
>
>       negative rho (up, down):  0.824E+03 0.000E+00
>
>       total cpu time spent up to now is    668.86 secs
>
>       total energy              =   18020.31776757 Ry
>       Harris-Foulkes estimate   =    -603.61433948 Ry
>       estimated scf accuracy    <    3005.49358409 Ry
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Thu, 18 Apr 2013 13:41:41 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] pseudopotential for Hg
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201304181341.42153.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain;  charset="iso-8859-1"
>
>
> Dear unknown user
> First of all, please, always sign your posts with name and scientific
> affiliation.
> A look into the pslibrary?
> http://qe-forge.org/gf/project/pslibrary/
> HTH
> Giuseppe
>
> On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:
> > dear all
> > I am trying to calculate optical properties for HgTe, but there is no
> norm
> > conserving pseudopotential for Hg.could anyone help me in this?
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
> Message: 5
> Date: Thu, 18 Apr 2013 08:35:48 -0400
> From: Swati Khatta <swati.khatta at gmail.com>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17
> To: pw_forum at pwscf.org
> Message-ID:
>         <
> CAO-sM5OQFdGeMvX5X7KO2qzAWQCOkEpAiqqOwyVFbNOJbYLibg at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> hi I am new reseacher going to work on the DFT calulations.I have installed
> ubuntu 12.10 (32 bit) on my system .I just to want know which version of
> quantum espresso should I install to my system which is more compatible to
> it.As am also learnt siesta - 3.1 for the study of electronic structure and
> magnetic properties of carbon system but now am shifted to quantum
> Esspresso for the same.Is the code of Quantum espresso is easy to learn and
> my decision of shifting is suitable for my work.I shall be thankful for
> your positive response
>
>
> On Thu, Apr 18, 2013 at 6:00 AM, <pw_forum-request at pwscf.org> wrote:
>
> > Send Pw_forum mailing list submissions to
> >         pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> >         http://pwscf.org/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body 'help' to
> >         pw_forum-request at pwscf.org
> >
> > You can reach the person managing the list at
> >         pw_forum-owner at pwscf.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >    1. charge density in real space (shruti  shukla)
> >    2. Re: charge density in real space (Bramha Pandey)
> >    3. Re: charge density in real space (Imam Mighfar)
> >    4. Re: problem with scf in ruthenium - textbook example
> >       (Kucukbenli Emine)
> >    5. Re: Two vacuum energies with dipole correction (Ali KACHMAR)
> >    6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi)
> >    7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou)
> >    8. frequency analysis for transition state (Rui Li)
> >    9. Installation error (Shyam Khambholja)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: 17 Apr 2013 10:13:46 -0000
> > From: "shruti  shukla" <shruti_12912 at rediffmail.com>
> > Subject: [Pw_forum] charge density in real space
> > To: <pw_forum at pwscf.org>
> > Message-ID: <20130417101346.28381.qmail at f5mail-224-147.rediffmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > Dear Axel,
> >
> > Thanks for instant reply. can you please give the link.
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Wed, 17 Apr 2013 16:05:45 +0545
> > From: Bramha Pandey <pandey.bramha at gmail.com>
> > Subject: Re: [Pw_forum] charge density in real space
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >         <CAC2dNGH12HB_TiHY-xgcWcq8=
> > Qv7ancEusTiZcVeQ60vDG-Wkg at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > PW forum itself is a good link to find out the answers or closer to the
> > matters.
> > Please search in it as Prof. Axel has said before.
> > Can you please give your affiliation in this forum.
> >
> >
> > On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla
> > <shruti_12912 at rediffmail.com>wrote:
> >
> > > Dear Axel,
> > >
> > > Thanks for instant reply. can you please give the link.
> > >
> > > <
> >
> http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle
> > ?>
> > > Get your own *FREE* website and domain with business email solutions,
> > click
> > > here<
> >
> http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Wed, 17 Apr 2013 13:02:14 +0200
> > From: "Imam Mighfar" <mimam at ictp.it>
> > Subject: Re: [Pw_forum] charge density in real space
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Message-ID:
> >         <c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel at webmail.ictp.it>
> > Content-Type: text/plain;charset=iso-8859-1
> >
> > Dear Shruti, you can look into example05 in the QE distribution. The
> > description of relevant input variables is in the espresso/Doc/PP or
> > espresso/PP/Doc. Here's the link for your ease:
> > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
> >
> > Hope it helps.
> >
> > --
> > Mighfar Imam,
> > Postdoctoral Fellow,
> > The Abdus Salam International Centre
> > for Theoretical Physics (ICTP)
> > Strada Costiera, 11
> > I-34151 Trieste, Italy.
> > Mobile: +393349389285
> > Office: (+39) 040 2240 459
> >
> > > Dear Axel,
> > >
> > > Thanks for instant reply. can you please give the
> > > link._______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Wed, 17 Apr 2013 11:08:48 +0000
> > From: Kucukbenli Emine <emine.kucukbenli at epfl.ch>
> > Subject: Re: [Pw_forum] problem with scf in ruthenium - textbook
> >         example
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >         <C354EAD3233F1F4DB7EEAD2CEB37382A1776678A at REXMF.intranet.epfl.ch
> >
> > Content-Type: text/plain; charset="us-ascii"
> >
> >
> > Dear Alexander,
> >
> > On top of Gabriele's points I would like to add that
> > in my experience, this is a rather hard pseudo.
> > In the past, for a very tight convergence, I used a rather zealous 800Ry
> > for density expansion.
> > and had everything working. I did not optimize the ecutwfc.
> >
> > I am not saying one should go up to that value to make it converge,
> > especially not for a learning exercise,
> > but perhaps playing around with cutoffs is what you need,
> > on top of Gabriele's advice.
> > Below is an input that works for me.
> > ciao
> > emine kucukbenli, postdoc @ theos, epfl, switzerland
> >
> > ---------------------------------------------
> >  &system
> >     ibrav= 14, ntyp=1,
> >     occupations='smearing', degauss=0.01
> > smearing= 'marzari-vanderbilt'
> > A= 2.76249
> > B= 2.76249
> > C= 4.35709
> > COSBC= 6.12323e-17
> > COSAC= 6.12323e-17
> > COSAB= 0.5
> > nat=2
> >   ecutwfc= 200
> >  /
> >  &electrons
> >     startingwfc="atomic"
> >     diagonalization='david'
> >     mixing_mode = 'plain'
> >     mixing_beta = 0.7
> >     conv_thr =  1.0d-8
> >  /
> > ATOMIC_SPECIES
> > Ru 1.00 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF
> > ATOMIC_POSITIONS crystal
> > Ru 0 0 0
> > Ru 0.33333 0.33333 0.50000
> > K_POINTS AUTOMATIC
> > 18 18 12 1 1 1
> >
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Wed, 17 Apr 2013 12:14:12 +0000
> > From: Ali KACHMAR <kachmar_ali at hotmail.fr>
> > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> > Message-ID: <BAY173-W370FC0874DDF62E8CE780CFECE0 at phx.gbl>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear all,
> >
> > Sorry, I did not spot that the pseudopotential used in the input file for
> > the Workfunction calcultion has been a GGA  pseudopotential. I am also
> > sorry to use the word 'close' because I think 'compared' is much
> > appropriate.
> >
> > The difference between GGA and LDA for the workfunction calculation for
> > pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80,
> > 235407 (2009))
> >
> > Beside the LDA prediction of the workfunction calcultion for pure metal
> > surfaces, my interest was on the mixing_mode (Three mixing_mode are
> > available in QE) effect on the calculated workfunction. After reading,
> > consulting and testing  the three type of mixing it seems that the mixing
> > method has no effect on the workfunction results.
> >
> > Could someone comment please in case of the mixing_mode has an effect on
> > the workfunction results?
> >
> > Best regards,
> > A. Kachmar
> >
> >
> > > Date: Mon, 15 Apr 2013 14:15:11 +0200
> > > From: Ari.P.Seitsonen at iki.fi
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> > >
> > >
> > > Dear Niharika Joshi,
> > >
> > >    My quick answer, the relaxed surface is more realistic, that's why I
> > > would take the value at that side.
> > >
> > >    Regarding the comment about "something close to the experimental
> > value"
> > > of the work function, it is known that the absolute value of the clean
> > > surfaces are often of the order of 0.5 eV wrong (too low, if I remember
> > > correctly) with the GGA functionals compared to the experimental
> values:
> > > One of the famous short-comings of these functionals; funnily enough
> LDA
> > > is often closer to the experiments, if I remember correctly.
> > >
> > >      Greetings from Zurich,
> > >
> > >         apsi
> > >
> > >
> >
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> > >    Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> > >    Physikalisch-Chemisches Institut der Universitaet Zuerich
> > >    Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
> > >
> > >
> > > On Mon, 15 Apr 2013, N H Joshi wrote:
> > >
> > > > Dear Ali,
> > > >
> > > > Thanks a lot for your reply.
> > > >
> > > > The work function value that I get without the dipole correction is
> > 4.9 eV
> > > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower
> > and
> > > > higher potential value
> > > > in the vacuum region.
> > > >
> > > > And I couldn't follow what you meant by 'without mixing_mode'.
> > > > Won't the code take the default mixing_mode? And how does it help in
> > this
> > > > case?
> > > >
> > > > With regards,
> > > > Niharika Joshi
> > > > Project student,
> > > > Department of Physics,
> > > > IISER, Pune
> > > > India.
> > > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 6
> > Date: Wed, 17 Apr 2013 21:50:16 +0200
> > From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <1366228216.4635.2.camel at pania.fastwebnet.it>
> > Content-Type: text/plain; charset="UTF-8"
> >
> > On Wed, 2013-04-17 at 12:14 +0000, Ali KACHMAR wrote:
> >
> > > Could someone comment please in case of the mixing_mode
> > > has an effect on the workfunction results?
> >
> > mixing_mode affects the speed to convergence, not the result
> > itself. Of course different mixing_mode may yield slightly
> > different final results, within the convergence threshold
> >
> > P.
> >
> > --
> > Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > ------------------------------
> >
> > Message: 7
> > Date: Thu, 18 Apr 2013 08:44:01 +0800
> > From: Wei Zhou <zdw2000 at gmail.com>
> > Subject: [Pw_forum] How to construct the Coulomb potential using the
> >         ld1.x?
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >         <CALT5NLfmAtNu-eY=
> > QmNP80Ta+rfpASxPO5wso9CRC+XJmG2scw at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > is it possible to construct Coulomb potential of NCPP or USPP?
> > is there something that must be paid attenation to?
> > --
> > ZhouDawei
> > JiLin Universiyt ,ChangChun ,China
> > zdw2000 at gmail.com
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 8
> > Date: Thu, 18 Apr 2013 10:03:18 +0800
> > From: "Rui Li" <moonfine at mail.sdu.edu.cn>
> > Subject: [Pw_forum] frequency analysis for transition state
> > To: pw_forum at pwscf.org
> > Message-ID: <NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine at mail.sdu.edu.cn>
> > Content-Type: text/plain; charset="gb2312"
> >
> > Dear all,
> > I am studying NEB to search the transition state.
> >
> > Now, I have get the TS configuration which has the highest energy. How
> can
> > I get the frequency to confirm it?
> >
> > Moreover,how can I get the zero-point energy?
> >
> > Thank you!
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html
> >
> > ------------------------------
> >
> > Message: 9
> > Date: Thu, 18 Apr 2013 15:28:54 +0530
> > From: Shyam Khambholja <physik.shyam at gmail.com>
> > Subject: [Pw_forum] Installation error
> > To: pw_forum at pwscf.org
> > Message-ID:
> >         <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw=
> > Ui1_spAHg_NmWtyJA at mail.gmail.com>
> > Content-Type: text/plain; charset="windows-1252"
> >
> > Dear all,
> >
> > I am trying to install quantum espresso on 64 bit hp work station. But
> > executables are not being generated.
> >
> > I am getting following error.
> >
> >
> > /usr/include/bits/stdio.h: In function ?memstat_?:
> > /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared
> > ?extern?
> > /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared
> > ?extern?
> > /usr/include/bits/stdio.h:45: error: static declaration of ?getchar?
> > follows non-static declaration
> > /usr/include/stdio.h:542: note: previous declaration of ?getchar? was
> here
> > /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:54: error: static declaration of
> ?fgetc_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked?
> > was here
> > /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:64: error: static declaration of
> ?getc_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked?
> was
> > here
> > /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:71: error: static declaration of
> > ?getchar_unlocked? follows non-static declaration
> > /usr/include/stdio.h:555: note: previous declaration of
> ?getchar_unlocked?
> > was here
> > /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared
> > ?extern?
> > /usr/include/bits/stdio.h:80: error: static declaration of ?putchar?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:89: error: static declaration of
> ?fputc_unlocked?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:99: error: static declaration of
> ?putc_unlocked?
> > follows non-static declaration
> > /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:106: error: static declaration of
> > ?putchar_unlocked? follows non-static declaration
> > /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:126: error: static declaration of
> ?feof_unlocked?
> > follows non-static declaration
> > /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked?
> was
> > here
> > /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?
> > declared ?extern?
> > /usr/include/bits/stdio.h:133: error: static declaration of
> > ?ferror_unlocked? follows non-static declaration
> > /usr/include/stdio.h:832: note: previous declaration of ?ferror_unlocked?
> > was here
> > make[1]: *** [memstat.o] Error 1
> > make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib'
> > make: *** [libs] Error 2
> >
> > What should I do ?
> >
> > Thanks
> >
> > *Shyam G Khambholja*
> > *Indus University,*
> > *Ahmedabad,  *
> > *Gujarat, INDIA
> > *
> > *
> > *
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> >
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/b23e9a57/attachment-0001.html
> >
> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > End of Pw_forum Digest, Vol 70, Issue 17
> > ****************************************
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 6
> Date: Thu, 18 Apr 2013 17:30:49 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: Re: [Pw_forum] pseudopotential for Hg
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAOuZ-aikA3x_nEOe4GVja+JmENjoMg5YxMuApF50K_HqMj7igQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> thank you...
>
>
> 2013/4/18 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
>
> >
> > Dear unknown user
> > First of all, please, always sign your posts with name and scientific
> > affiliation.
> > A look into the pslibrary?
> > http://qe-forge.org/gf/project/pslibrary/
> > HTH
> > Giuseppe
> >
> > On Thursday 18 April 2013 12:13:06 shiva mokhavat wrote:
> > > dear all
> > > I am trying to calculate optical properties for HgTe, but there is no
> > norm
> > > conserving pseudopotential for Hg.could anyone help me in this?
> >
> >
> > ********************************************************
> > - Article premier - Les hommes naissent et demeurent
> > libres et ?gaux en droits. Les distinctions sociales
> > ne peuvent ?tre fond?es que sur l'utilit? commune
> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la libert?,
> > la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> > ********************************************************
> >
> >    Giuseppe Mattioli
> >    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >    v. Salaria Km 29,300 - C.P. 10
> >    I 00015 - Monterotondo Stazione (RM)
> >    Tel + 39 06 90672836 - Fax +39 06 90672316
> >    E-mail: <giuseppe.mattioli at ism.cnr.it>
> >    ResearcherID: F-6308-2012
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> Message: 7
> Date: Thu, 18 Apr 2013 18:49:24 +0545
> From: Bramha Pandey <pandey.bramha at gmail.com>
> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 70, Issue 17
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAC2dNGFZZKNw4RhXy99+q8qBZ_C5M0CN02KdYmxT6XwwpPpu5A at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,,, Swati, Welcome in this pw forum but you worm welcome by all if you
> give your affiliation.
> Second you can find lots of materials at espresso site
> http://www.quantum-espresso.org/?page_id=42 name as 'Tutorials' and see
> what you should do for your research.
> Third you have to change the mailing of this thread.
>
>
> On Thu, Apr 18, 2013 at 6:20 PM, Swati Khatta <swati.khatta at gmail.com
> >wrote:
>
> > hi I am new reseacher going to work on the DFT calulations.I have
> > installed ubuntu 12.10 (32 bit) on my system .I just to want know which
> > version of quantum espresso should I install to my system which is more
> > compatible to it.As am also learnt siesta - 3.1 for the study of
> electronic
> > structure and magnetic properties of carbon system but now am shifted to
> > quantum Esspresso for the same.Is the code of Quantum espresso is easy to
> > learn and my decision of shifting is suitable for my work.I shall be
> > thankful for your positive response
> >
> >
> > On Thu, Apr 18, 2013 at 6:00 AM, <pw_forum-request at pwscf.org> wrote:
> >
> >> Send Pw_forum mailing list submissions to
> >>         pw_forum at pwscf.org
> >>
> >> To subscribe or unsubscribe via the World Wide Web, visit
> >>         http://pwscf.org/mailman/listinfo/pw_forum
> >> or, via email, send a message with subject or body 'help' to
> >>         pw_forum-request at pwscf.org
> >>
> >> You can reach the person managing the list at
> >>         pw_forum-owner at pwscf.org
> >>
> >> When replying, please edit your Subject line so it is more specific
> >> than "Re: Contents of Pw_forum digest..."
> >>
> >>
> >> Today's Topics:
> >>
> >>    1. charge density in real space (shruti  shukla)
> >>    2. Re: charge density in real space (Bramha Pandey)
> >>    3. Re: charge density in real space (Imam Mighfar)
> >>    4. Re: problem with scf in ruthenium - textbook example
> >>       (Kucukbenli Emine)
> >>    5. Re: Two vacuum energies with dipole correction (Ali KACHMAR)
> >>    6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi)
> >>    7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou)
> >>    8. frequency analysis for transition state (Rui Li)
> >>    9. Installation error (Shyam Khambholja)
> >>
> >>
> >> ----------------------------------------------------------------------
> >>
> >> Message: 1
> >> Date: 17 Apr 2013 10:13:46 -0000
> >> From: "shruti  shukla" <shruti_12912 at rediffmail.com>
> >> Subject: [Pw_forum] charge density in real space
> >> To: <pw_forum at pwscf.org>
> >> Message-ID: <20130417101346.28381.qmail at f5mail-224-147.rediffmail.com>
> >> Content-Type: text/plain; charset="utf-8"
> >>
> >> Dear Axel,
> >>
> >> Thanks for instant reply. can you please give the link.
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> Message: 2
> >> Date: Wed, 17 Apr 2013 16:05:45 +0545
> >> From: Bramha Pandey <pandey.bramha at gmail.com>
> >> Subject: Re: [Pw_forum] charge density in real space
> >> To: PWSCF Forum <pw_forum at pwscf.org>
> >> Message-ID:
> >>         <CAC2dNGH12HB_TiHY-xgcWcq8=
> >> Qv7ancEusTiZcVeQ60vDG-Wkg at mail.gmail.com>
> >> Content-Type: text/plain; charset="iso-8859-1"
> >>
> >> PW forum itself is a good link to find out the answers or closer to the
> >> matters.
> >> Please search in it as Prof. Axel has said before.
> >> Can you please give your affiliation in this forum.
> >>
> >>
> >> On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla
> >> <shruti_12912 at rediffmail.com>wrote:
> >>
> >> > Dear Axel,
> >> >
> >> > Thanks for instant reply. can you please give the link.
> >> >
> >> > <
> >>
> http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm@Middle
> >> ?>
> >> > Get your own *FREE* website and domain with business email solutions,
> >> click
> >> > here<
> >>
> http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host
> >> >
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >> >
> >>
> >>
> >>
> >> --
> >> Thanks and Regards
> >> Bramha Prasad Pandey
> >> Indian School of Mines(ISM)
> >> Dhanbad, INDIA.
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/e1e97ebe/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> Message: 3
> >> Date: Wed, 17 Apr 2013 13:02:14 +0200
> >> From: "Imam Mighfar" <mimam at ictp.it>
> >> Subject: Re: [Pw_forum] charge density in real space
> >> To: "PWSCF Forum" <pw_forum at pwscf.org>
> >> Message-ID:
> >>         <c49f1b2cbfb9d6cb71f5aebab94beb3d.squirrel at webmail.ictp.it>
> >> Content-Type: text/plain;charset=iso-8859-1
> >>
> >> Dear Shruti, you can look into example05 in the QE distribution. The
> >> description of relevant input variables is in the espresso/Doc/PP or
> >> espresso/PP/Doc. Here's the link for your ease:
> >> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
> >>
> >> Hope it helps.
> >>
> >> --
> >> Mighfar Imam,
> >> Postdoctoral Fellow,
> >> The Abdus Salam International Centre
> >> for Theoretical Physics (ICTP)
> >> Strada Costiera, 11
> >> I-34151 Trieste, Italy.
> >> Mobile: +393349389285
> >> Office: (+39) 040 2240 459
> >>
> >> > Dear Axel,
> >> >
> >> > Thanks for instant reply. can you please give the
> >> > link._______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
> >>
> >>
> >> ------------------------------
> >>
> >> Message: 4
> >> Date: Wed, 17 Apr 2013 11:08:48 +0000
> >> From: Kucukbenli Emine <emine.kucukbenli at epfl.ch>
> >> Subject: Re: [Pw_forum] problem with scf in ruthenium - textbook
> >>         example
> >> To: PWSCF Forum <pw_forum at pwscf.org>
> >> Message-ID:
> >>         <
> C354EAD3233F1F4DB7EEAD2CEB37382A1776678A at REXMF.intranet.epfl.ch>
> >> Content-Type: text/plain; charset="us-ascii"
> >>
> >>
> >> Dear Alexander,
> >>
> >> On top of Gabriele's points I would like to add that
> >> in my experience, this is a rather hard pseudo.
> >> In the past, for a very tight convergence, I used a rather zealous 800Ry
> >> for density expansion.
> >> and had everything working. I did not optimize the ecutwfc.
> >>
> >> I am not saying one should go up to that value to make it converge,
> >> especially not for a learning exercise,
> >> but perhaps playing around with cutoffs is what you need,
> >> on top of Gabriele's advice.
> >> Below is an input that works for me.
> >> ciao
> >> emine kucukbenli, postdoc @ theos, epfl, switzerland
> >>
> >> ---------------------------------------------
> >>  &system
> >>     ibrav= 14, ntyp=1,
> >>     occupations='smearing', degauss=0.01
> >> smearing= 'marzari-vanderbilt'
> >> A= 2.76249
> >> B= 2.76249
> >> C= 4.35709
> >> COSBC= 6.12323e-17
> >> COSAC= 6.12323e-17
> >> COSAB= 0.5
> >> nat=2
> >>   ecutwfc= 200
> >>  /
> >>  &electrons
> >>     startingwfc="atomic"
> >>     diagonalization='david'
> >>     mixing_mode = 'plain'
> >>     mixing_beta = 0.7
> >>     conv_thr =  1.0d-8
> >>  /
> >> ATOMIC_SPECIES
> >> Ru 1.00 Ru.pbe-spn-kjpaw_psl.0.3.0.UPF
> >> ATOMIC_POSITIONS crystal
> >> Ru 0 0 0
> >> Ru 0.33333 0.33333 0.50000
> >> K_POINTS AUTOMATIC
> >> 18 18 12 1 1 1
> >>
> >>
> >> ------------------------------
> >>
> >> Message: 5
> >> Date: Wed, 17 Apr 2013 12:14:12 +0000
> >> From: Ali KACHMAR <kachmar_ali at hotmail.fr>
> >> Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> >> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> >> Message-ID: <BAY173-W370FC0874DDF62E8CE780CFECE0 at phx.gbl>
> >> Content-Type: text/plain; charset="iso-8859-1"
> >>
> >> Dear all,
> >>
> >> Sorry, I did not spot that the pseudopotential used in the input file
> for
> >> the Workfunction calcultion has been a GGA  pseudopotential. I am also
> >> sorry to use the word 'close' because I think 'compared' is much
> >> appropriate.
> >>
> >> The difference between GGA and LDA for the workfunction calculation for
> >> pure metal surfaces is in the range of 0.2-0.3 eV (Table VI, PRB. 80,
> >> 235407 (2009))
> >>
> >> Beside the LDA prediction of the workfunction calcultion for pure metal
> >> surfaces, my interest was on the mixing_mode (Three mixing_mode are
> >> available in QE) effect on the calculated workfunction. After reading,
> >> consulting and testing  the three type of mixing it seems that the
> mixing
> >> method has no effect on the workfunction results.
> >>
> >> Could someone comment please in case of the mixing_mode has an effect on
> >> the workfunction results?
> >>
> >> Best regards,
> >> A. Kachmar
> >>
> >>
> >> > Date: Mon, 15 Apr 2013 14:15:11 +0200
> >> > From: Ari.P.Seitsonen at iki.fi
> >> > To: pw_forum at pwscf.org
> >> > Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> >> >
> >> >
> >> > Dear Niharika Joshi,
> >> >
> >> >    My quick answer, the relaxed surface is more realistic, that's why
> I
> >> > would take the value at that side.
> >> >
> >> >    Regarding the comment about "something close to the experimental
> >> value"
> >> > of the work function, it is known that the absolute value of the clean
> >> > surfaces are often of the order of 0.5 eV wrong (too low, if I
> remember
> >> > correctly) with the GGA functionals compared to the experimental
> values:
> >> > One of the famous short-comings of these functionals; funnily enough
> LDA
> >> > is often closer to the experiments, if I remember correctly.
> >> >
> >> >      Greetings from Zurich,
> >> >
> >> >         apsi
> >> >
> >> >
> >>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> >> >    Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
> http://www.iki.fi/~apsi/
> >> >    Physikalisch-Chemisches Institut der Universitaet Zuerich
> >> >    Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
> >> >
> >> >
> >> > On Mon, 15 Apr 2013, N H Joshi wrote:
> >> >
> >> > > Dear Ali,
> >> > >
> >> > > Thanks a lot for your reply.
> >> > >
> >> > > The work function value that I get without the dipole correction is
> >> 4.9 eV
> >> > > and the with dipole correction I get 5 eV and 4.8 eV if I take lower
> >> and
> >> > > higher potential value
> >> > > in the vacuum region.
> >> > >
> >> > > And I couldn't follow what you meant by 'without mixing_mode'.
> >> > > Won't the code take the default mixing_mode? And how does it help in
> >> this
> >> > > case?
> >> > >
> >> > > With regards,
> >> > > Niharika Joshi
> >> > > Project student,
> >> > > Department of Physics,
> >> > > IISER, Pune
> >> > > India.
> >> > >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130417/e6f95735/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> Message: 6
> >> Date: Wed, 17 Apr 2013 21:50:16 +0200
> >> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> >> Subject: Re: [Pw_forum] Two vacuum energies with dipole correction
> >> To: PWSCF Forum <pw_forum at pwscf.org>
> >> Message-ID: <1366228216.4635.2.camel at pania.fastwebnet.it>
> >> Content-Type: text/plain; charset="UTF-8"
> >>
> >> On Wed, 2013-04-17 at 12:14 +0000, Ali KACHMAR wrote:
> >>
> >> > Could someone comment please in case of the mixing_mode
> >> > has an effect on the workfunction results?
> >>
> >> mixing_mode affects the speed to convergence, not the result
> >> itself. Of course different mixing_mode may yield slightly
> >> different final results, within the convergence threshold
> >>
> >> P.
> >>
> >> --
> >> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >>
> >>
> >> ------------------------------
> >>
> >> Message: 7
> >> Date: Thu, 18 Apr 2013 08:44:01 +0800
> >> From: Wei Zhou <zdw2000 at gmail.com>
> >> Subject: [Pw_forum] How to construct the Coulomb potential using the
> >>         ld1.x?
> >> To: PWSCF Forum <pw_forum at pwscf.org>
> >> Message-ID:
> >>         <CALT5NLfmAtNu-eY=
> >> QmNP80Ta+rfpASxPO5wso9CRC+XJmG2scw at mail.gmail.com>
> >> Content-Type: text/plain; charset="iso-8859-1"
> >>
> >> is it possible to construct Coulomb potential of NCPP or USPP?
> >> is there something that must be paid attenation to?
> >> --
> >> ZhouDawei
> >> JiLin Universiyt ,ChangChun ,China
> >> zdw2000 at gmail.com
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/b424c49e/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> Message: 8
> >> Date: Thu, 18 Apr 2013 10:03:18 +0800
> >> From: "Rui Li" <moonfine at mail.sdu.edu.cn>
> >> Subject: [Pw_forum] frequency analysis for transition state
> >> To: pw_forum at pwscf.org
> >> Message-ID: <NQKJJIIPTZNYGALBLGSSPSSWWQQG.moonfine at mail.sdu.edu.cn>
> >> Content-Type: text/plain; charset="gb2312"
> >>
> >> Dear all,
> >> I am studying NEB to search the transition state.
> >>
> >> Now, I have get the TS configuration which has the highest energy. How
> >> can I get the frequency to confirm it?
> >>
> >> Moreover,how can I get the zero-point energy?
> >>
> >> Thank you!
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/a8e7dbc8/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> Message: 9
> >> Date: Thu, 18 Apr 2013 15:28:54 +0530
> >> From: Shyam Khambholja <physik.shyam at gmail.com>
> >> Subject: [Pw_forum] Installation error
> >> To: pw_forum at pwscf.org
> >> Message-ID:
> >>         <CAMYMXckQjXRjNfJJVB=8qBbzg9+XW1uw=
> >> Ui1_spAHg_NmWtyJA at mail.gmail.com>
> >> Content-Type: text/plain; charset="windows-1252"
> >>
> >> Dear all,
> >>
> >> I am trying to install quantum espresso on 64 bit hp work station. But
> >> executables are not being generated.
> >>
> >> I am getting following error.
> >>
> >>
> >> /usr/include/bits/stdio.h: In function ?memstat_?:
> >> /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared
> >> ?extern?
> >> /usr/include/bits/stdio.h:37: error: static declaration of ?vprintf?
> >> follows non-static declaration
> >> /usr/include/bits/stdio.h:46: error: nested function ?getchar? declared
> >> ?extern?
> >> /usr/include/bits/stdio.h:45: error: static declaration of ?getchar?
> >> follows non-static declaration
> >> /usr/include/stdio.h:542: note: previous declaration of ?getchar? was
> here
> >> /usr/include/bits/stdio.h:55: error: nested function ?fgetc_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:54: error: static declaration of
> >> ?fgetc_unlocked?
> >> follows non-static declaration
> >> /usr/include/stdio.h:565: note: previous declaration of ?fgetc_unlocked?
> >> was here
> >> /usr/include/bits/stdio.h:65: error: nested function ?getc_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:64: error: static declaration of
> ?getc_unlocked?
> >> follows non-static declaration
> >> /usr/include/stdio.h:554: note: previous declaration of ?getc_unlocked?
> >> was
> >> here
> >> /usr/include/bits/stdio.h:72: error: nested function ?getchar_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:71: error: static declaration of
> >> ?getchar_unlocked? follows non-static declaration
> >> /usr/include/stdio.h:555: note: previous declaration of
> ?getchar_unlocked?
> >> was here
> >> /usr/include/bits/stdio.h:81: error: nested function ?putchar? declared
> >> ?extern?
> >> /usr/include/bits/stdio.h:80: error: static declaration of ?putchar?
> >> follows non-static declaration
> >> /usr/include/bits/stdio.h:90: error: nested function ?fputc_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:89: error: static declaration of
> >> ?fputc_unlocked?
> >> follows non-static declaration
> >> /usr/include/bits/stdio.h:100: error: nested function ?putc_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:99: error: static declaration of
> ?putc_unlocked?
> >> follows non-static declaration
> >> /usr/include/bits/stdio.h:107: error: nested function ?putchar_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:106: error: static declaration of
> >> ?putchar_unlocked? follows non-static declaration
> >> /usr/include/bits/stdio.h:127: error: nested function ?feof_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:126: error: static declaration of
> >> ?feof_unlocked?
> >> follows non-static declaration
> >> /usr/include/stdio.h:831: note: previous declaration of ?feof_unlocked?
> >> was
> >> here
> >> /usr/include/bits/stdio.h:134: error: nested function ?ferror_unlocked?
> >> declared ?extern?
> >> /usr/include/bits/stdio.h:133: error: static declaration of
> >> ?ferror_unlocked? follows non-static declaration
> >> /usr/include/stdio.h:832: note: previous declaration of
> ?ferror_unlocked?
> >> was here
> >> make[1]: *** [memstat.o] Error 1
> >> make[1]: Leaving directory `/home/Indus/DFT/espresso-4.0.5/clib'
> >> make: *** [libs] Error 2
> >>
> >> What should I do ?
> >>
> >> Thanks
> >>
> >> *Shyam G Khambholja*
> >> *Indus University,*
> >> *Ahmedabad,  *
> >> *Gujarat, INDIA
> >> *
> >> *
> >> *
> >> -------------- next part --------------
> >> An HTML attachment was scrubbed...
> >> URL:
> >>
> http://pwscf.org/pipermail/pw_forum/attachments/20130418/b23e9a57/attachment-0001.html
> >>
> >> ------------------------------
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >> End of Pw_forum Digest, Vol 70, Issue 17
> >> ****************************************
> >>
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 8
> Date: Thu, 18 Apr 2013 20:07:51 +0545
> From: Bramha Pandey <pandey.bramha at gmail.com>
> Subject: [Pw_forum] Error in routine core_charge_ftr (1): rgrid not
>         allocated
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAC2dNGGXvoP2gZF9pwE8KgaDNWMJxNc7v2csYue0eX0u5XvdVw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All developers and users.
> i was trying to do vc-cp run given in example01 in CPV folder with extra
> setting tabps=.true., in &control and by supplying Namelist
> &PRESS_AI
> abivol=.true.,P_ext=0,pvar=.true.,P_in=0,P_fin=5., in vc-cp calculation.
> But i was got the above mentioned error. i was trying to do variable cell
> relaxtaion  the system at varying pressure mention in this Namelist
> &PRESS_AI.
>
> Your valuable suggestions is required at this problem.
>
> P.S Also i have removed the 'press' variable given in &cell section but
> same error i was found. I was using espresso-5.0.2 with GNU compiler.
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 9
> Date: Thu, 18 Apr 2013 15:30:10 -0400
> From: David Strubbe <dstrubbe at berkeley.edu>
> Subject: Re: [Pw_forum] Different number of symmetry operations
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAENVOuUQL6FqnSETb+MyKW8yaKvxjDxQibtvqGXd2MVoMVKDjw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Why are symmetries with fractional translations disabled in supercells?
>
> David Strubbe
> MIT
>
> On Fri, Dec 21, 2012 at 8:14 AM, Stefano de Gironcoli <degironc at sissa.it
> >wrote:
>
> >  in supercells symmetries with fractionary translations are disabled
> > if your original cell has FT that could be the reason
> >
> > stefano
> >
> >
> > On 12/21/2012 01:25 PM, Feng Tian wrote:
> >
> > Dear QE users and developers,
> >                                          I run two calculations of two
> > crystal structures with D6h symmetry, but they gave different number of
> > symmetry operations. Two crystal structures are unit cell (1*1*1)
> structure
> > and a 4*4*4 supercell expanded by unit cell. The  unit cell and supercell
> > give 24 and 12 symmetry operations, respectively.  Does anyone know why?
> > Thanks a lot.
> >
> >
> >
> > Feng
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing listPw_forum at pwscf.orghttp://
> pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 10
> Date: Fri, 19 Apr 2013 08:06:48 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Subject: Re: [Pw_forum] Different number of symmetry operations
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1366351608.2157.14.camel at pania.fastwebnet.it>
> Content-Type: text/plain; charset="UTF-8"
>
> On Thu, 2013-04-18 at 15:30 -0400, David Strubbe wrote:
>
> > Why are symmetries with fractional translations disabled
> > in supercells?
>
> because there is no simple way to ensure that a group of
> point symmetries: rotations + fractional translations, is
> a group in the mathematical sense of the term. In a true
> cell, with no additional underlying translational symmetry,
> fractional translation are well-defined, while in a supercell
> there are several possible choices, differing for a lattice
> translation of the underlying cell. Years ago I didn't find
> a simple way to ensure that the choice of fractional
> translation was consistent with the properties of a symmetry
> group (if it isn't, the symmetrization procedure breaks down).
> Given the limited interest of this specific case, I haven't
> inquired any further.
>
> P.
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> ------------------------------
>
> Message: 11
> Date: Fri, 19 Apr 2013 03:17:52 -0400
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: [Pw_forum] optical properties
> To: PWSCF Forum <Pw_forum at pwscf.org>
> Message-ID:
>         <
> CAOuZ-agU2iFWtEt06fJmeG16bFTM3RzLanFZDjA3wEopR1hEcQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> dear all
> I am trying to calculate optical properties of HgTe, but the results are
> not correct.can anyone help me in this?
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> ------------------------------
>
> Message: 12
> Date: Fri, 19 Apr 2013 11:59:39 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: [Pw_forum] Fwd: optical properties
> To: PWSCF Forum <Pw_forum at pwscf.org>
> Message-ID:
>         <CAOuZ-aja=
> H5cBRf3Hh2PWQs0p5YGn_NR90j6REcXaetJY7rViQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
>
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> ------------------------------
>
> Message: 13
> Date: Fri, 19 Apr 2013 12:00:26 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: [Pw_forum] PWSCF,      shiva mokhavat has invited you to open a
>         Gmail account
> To: PWSCF Forum <Pw_forum at pwscf.org>
> Message-ID:
>         <CAOuZ-ajz0YNFbKFyGWd4DrZqho94oqDGw9vNv=
> 3pdJjLVNSJig at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> I've been using Gmail and thought you might like to try it out. Here's an
> invitation to create an account.
>
>
>   You're Invited to Gmail!
>
> shiva mokhavat has invited you to open a Gmail account.
>
> Gmail is Google's free email service, built on the idea that email can be
> intuitive, efficient, and fun. Gmail has:
>
>  *Less spam*
> Keep unwanted messages out of your inbox with Google's innovative
> technology.
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> Text or video chat with shiva mokhavat and other friends in real time.
>
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>
> You can even import your contacts and email from Yahoo!, Hotmail, AOL, or
> any other web mail or POP accounts.
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> Once you create your account, shiva mokhavat will be notified of your new
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> more<http://mail.google.com/mail/help/intl/en/about.html>or get
> started<
> http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a
> >
> !
>         Sign up<
> http://mail.google.com/mail/a-3261c2c42b-ad046a3533-DDh8Rcsx1v5f7V3Ub8dOxtW6Sas?pc=en-rf---a
> >
>
> Google Inc. | 1600 Ampitheatre Parkway | Mountain View, California 94043
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>
> ------------------------------
>
> Message: 14
> Date: Fri, 19 Apr 2013 09:30:38 +0200
> From: mohnish pandey <mohnish.iitk at gmail.com>
> Subject: Re: [Pw_forum] optical properties
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAMhNW-fSRnGvMGFbJVe8FQ++7BH0qYow-f-22QkN70OAOHkOjw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Shiva,
>
> Please devote sometime in framing the question, try to avoid posting
> anything whatever comes to your mind without giving a second thought about
> it. By the description of your problem I am sure nobody will be able to
> help you. You have to post very specific questions, please don't be to
> naive. I hope you understand.
>
>
> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <shiva.mokhavat at gmail.com
> >wrote:
>
> > dear all
> > I am trying to calculate optical properties of HgTe, but the results are
> > not correct.can anyone help me in this?
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey,
> PhD Student,
> Center for Atomic Scale Materials Design,
> Department of Physics,
> Technical University of Denmark
> -----------------------------------------------------------------
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 15
> Date: Fri, 19 Apr 2013 12:07:55 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: Re: [Pw_forum] optical properties
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAOuZ-aitMPh6vU38s1627WvoH6AQPzaUZMpPjDJc69pOQRSa-Q at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> sorry, I am a new user of Quantum espresso...:-(
>
>
>
> On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com
> >wrote:
>
> > Dear Shiva,
> >
> > Please devote sometime in framing the question, try to avoid posting
> > anything whatever comes to your mind without giving a second thought
> about
> > it. By the description of your problem I am sure nobody will be able to
> > help you. You have to post very specific questions, please don't be to
> > naive. I hope you understand.
> >
> >
> > On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <
> shiva.mokhavat at gmail.com>wrote:
> >
> >> dear all
> >> I am trying to calculate optical properties of HgTe, but the results are
> >> not correct.can anyone help me in this?
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey,
> > PhD Student,
> > Center for Atomic Scale Materials Design,
> > Department of Physics,
> > Technical University of Denmark
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 16
> Date: Fri, 19 Apr 2013 09:47:27 +0200
> From: Axel Kohlmeyer <akohlmey at gmail.com>
> Subject: Re: [Pw_forum] optical properties
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CADTmJ6GF+x6iYcdvRugmd6PeZnh6Lgn1o4tSt4nfW2RX-WPXQg at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> On Fri, Apr 19, 2013 at 9:37 AM, shiva mokhavat
> <shiva.mokhavat at gmail.com> wrote:
> > sorry, I am a new user of Quantum espresso...:-(
>
> then you shouldn't start with a complex calculation in the first
> place. like with any other skill, you won't be able to learn it over
> night and you will need to acquire it in stages, making sure at each
> step that you understand where potential sources of errors are
> (usually by making errors and identifying and correcting them). there
> ain't no such thing as a free lunch.  axel.
>
>
>
>
> >
> >
> > On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com
> >
> > wrote:
> >>
> >> Dear Shiva,
> >>
> >> Please devote sometime in framing the question, try to avoid posting
> >> anything whatever comes to your mind without giving a second thought
> about
> >> it. By the description of your problem I am sure nobody will be able to
> help
> >> you. You have to post very specific questions, please don't be to
> naive. I
> >> hope you understand.
> >>
> >>
> >> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <
> shiva.mokhavat at gmail.com>
> >> wrote:
> >>>
> >>> dear all
> >>> I am trying to calculate optical properties of HgTe, but the results
> are
> >>> not correct.can anyone help me in this?
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
> >> --
> >> Regards,
> >> MOHNISH,
> >> -----------------------------------------------------------------
> >> Mohnish Pandey,
> >> PhD Student,
> >> Center for Atomic Scale Materials Design,
> >> Department of Physics,
> >> Technical University of Denmark
> >> -----------------------------------------------------------------
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
>
> ------------------------------
>
> Message: 17
> Date: Fri, 19 Apr 2013 13:08:26 +0430
> From: shiva mokhavat <shiva.mokhavat at gmail.com>
> Subject: Re: [Pw_forum] optical properties
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAOuZ-ajhK3guzvgNu97djzQBu7yHrBRiX+U0QjtZv+eti13Q2g at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> when I run epsilon.x the real part of dielectric function is begin from
> negative point. I attached the diagram to this email.
>
>
> On Fri, Apr 19, 2013 at 12:07 PM, shiva mokhavat
> <shiva.mokhavat at gmail.com>wrote:
>
> > sorry, I am a new user of Quantum espresso...:-(
> >
> >
> >
> > On Fri, Apr 19, 2013 at 12:00 PM, mohnish pandey <mohnish.iitk at gmail.com
> >wrote:
> >
> >> Dear Shiva,
> >>
> >> Please devote sometime in framing the question, try to avoid posting
> >> anything whatever comes to your mind without giving a second thought
> about
> >> it. By the description of your problem I am sure nobody will be able to
> >> help you. You have to post very specific questions, please don't be to
> >> naive. I hope you understand.
> >>
> >>
> >> On Fri, Apr 19, 2013 at 9:17 AM, shiva mokhavat <
> shiva.mokhavat at gmail.com
> >> > wrote:
> >>
> >>> dear all
> >>> I am trying to calculate optical properties of HgTe, but the results
> are
> >>> not correct.can anyone help me in this?
> >>>
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >>
> >> --
> >> Regards,
> >> MOHNISH,
> >> -----------------------------------------------------------------
> >> Mohnish Pandey,
> >> PhD Student,
> >> Center for Atomic Scale Materials Design,
> >> Department of Physics,
> >> Technical University of Denmark
> >> -----------------------------------------------------------------
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
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> ------------------------------
>
> _______________________________________________
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 70, Issue 18
> ****************************************
>
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