[Pw_forum] Pw_forum Digest, Vol 70, Issue 17
Swati Khatta
swati.khatta at gmail.com
Thu Apr 18 14:35:48 CEST 2013
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:
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> 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.
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> ------------------------------
>
> 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.
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>
> 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
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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!
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> ------------------------------
>
> 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
> *
> *
> *
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> End of Pw_forum Digest, Vol 70, Issue 17
> ****************************************
>
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