[Pw_forum] Pw_forum Digest, Vol 104, Issue 22
Amreen Bano
banoamreen.7 at gmail.com
Thu Mar 24 18:04:47 CET 2016
Electric Field
Hello everyone,
I want to know that, can we apply electric field theoretically in input
file? If so, how can we do that?
Regards.
On Mar 24, 2016 4:30 PM, <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. problem with projwfc calculation (Maria Tassi)
> 2. Re: problem with projwfc calculation (Paolo Giannozzi)
> 3. Re: The question about the .xml tag (Paolo Giannozzi)
> 4. Mis-printing of QE manual about primitive vectors of FCC and
> BCC? (Tsung-Lung Li)
> 5. Re: The question about the .xml tag (Paolo Giannozzi)
> 6. Re: Mis-printing of QE manual about primitive vectors of FCC
> and BCC? (Giovanni Cantele)
> 7. Re: problem with projwfc calculation (Maria Tassi)
> 8. postuler (Ali Abboud)
> 9. Re: The format of potential file in example Al100
> workfunction (Yue-Wen Fang)
> 10. Re: Band Diagram: Regarding (Suresh A)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 23 Mar 2016 14:07:47 +0200
> From: "Maria Tassi" <mtassi at phys.uoa.gr>
> Subject: [Pw_forum] problem with projwfc calculation
> To: pw_forum at pwscf.org
> Message-ID:
> <7714c6679365b41f7e8dedb3e1a10d03.squirrel at webmail02.uoa.gr>
> Content-Type: text/plain;charset=utf-8
>
> Dear users,
>
> I am trying to perform a projwfc calculation with k-resolved=.true., but I
> am taking the following error:
> ------------------------------------------
> task # 0
> from do_projwfc : error # 1
> reading projwfc namelist
> ------------------------------------------
> Therefore, I suppose that is an error in my input file, but I cannot find
> it. Could you please help me? My input file is:
>
> &projwfc
> outdir='/home/mtassi/qe/Bi2Se3/'
> prefix='Bi2Se3_pbeus'
> ngauss=0, degauss=0.03
> kresolveddos=.true.
> DeltaE=0.01
> filpdos='/home/mtassi/qe/Bi2Se3/Bi2Se3_pbeus_bulk_pdos.dat'
> \
>
>
> Thank you in advance
> M. Tassi
>
>
>
> -----
> Dr. Maria Tassi
> Post-Doctoral Researcher
>
> National and Kapodistrian University of Athens, Faculty of Physics,
> Department of Solid State Physics, Panepistimiopolis, Zografos, GR-15784
> Athens, Greece
>
> E-mail: mtassi at phys.uoa.gr
> Tel.: +30 210 7276758
> Mobile: +30 6932131934
> Fax : +30 210 7276711
>
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 23 Mar 2016 13:59:09 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] problem with projwfc calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCt3bz5eqGjUsZWscxn_nexzJ7BHac6M3wnXn_=
> i3q_Asg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> > &projwfc
> > [...]
> > \
> >
> "/", not "\"
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160323/a99b49e5/attachment-0001.html
>
> ------------------------------
>
> Message: 3
> Date: Wed, 23 Mar 2016 14:22:52 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] The question about the .xml tag
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCt0HFHA+C9BGeEPpN_hRwS1Yge75FRDyHEfUBNPr5=
> 7GQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The tag "qecell" in the current xml input (you are referring to this,
> aren't you?) contains what is called "celldm" in the text input. Before
> investing time in deciphering the current xml format, however, please note
> that it is going to be replaced soon by a new and much improved xml format.
>
> Paolo
>
> On Mon, Mar 21, 2016 at 7:57 PM, Valentina Shvets <
> valentinashvets58 at gmail.com> wrote:
>
> > Dear Colleagues,
> >
> >
> > Let me ask you about the tag ?qecell?. This tag is used in .xml files
> > which participate in calculations of band structure and plotrho. The
> > descriptor container ?qecell??. ?/qecell? contains the vector row
> > consisting of 5 elements. These elements are different for different
> > compounds: for AlAs they are (1.414213576 6.00000 0.0 0.0 0.0 ); for Si
> > they are (0.0 0.0 0.0 0.0 0.0 ). What do you know about these elements?
> I
> > need to build these vector-rows for calculations of the band structure of
> > iron oxides (wustite, hematite, magnetite) using QE and I?m wondering
> what
> > values should I pass in.
> >
> >
> > Thank you in advance.
> > PhD Valentyna Shvets
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160323/cbbe8949/attachment-0001.html
>
> ------------------------------
>
> Message: 4
> Date: Wed, 23 Mar 2016 21:24:16 +0800
> From: Tsung-Lung Li <quantum at mail.ncyu.edu.tw>
> Subject: [Pw_forum] Mis-printing of QE manual about primitive vectors
> of FCC and BCC?
> To: pw_forum at pwscf.org
> Message-ID: <56F29900.2050700 at mail.ncyu.edu.tw>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Dear QE users:
>
> I am new to QE, and am trying to go through QE manual and tutorials to
> learn QE.
>
> On page "espresso-5.3.0/PW/Doc/INPUT_PW.html#idp28918944"
> I read the following about ibrav
>
> ibrav = 2 cubic F (fcc)
> v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
> ibrav = 3 cubic I (bcc)
> v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
>
> From my solid state physics textbook, I learned the primitive vectors
>
> For FCC, v1 = (a/2)(0,1,1), v2 = (a/2)(1,0,1), v3 = (a/2)(1,1,0)
> For BCC, v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
>
> Why is there this difference? Is it a mis-printing of QE manual?
>
> If is is not a mis-printing of QE manual, could you please point me to
> the right reference?
>
> Thank you very much.
>
>
> Sincerely,
> Tsung-Lung Li
>
>
>
> ------------------------------
>
> Message: 5
> Date: Wed, 23 Mar 2016 14:25:34 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] The question about the .xml tag
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAPMgbCsK=kAU8q91+RUHZNDimg1VMjzz57WegUr=
> 1uGvQjuOqA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Well, no, it actually contains the 5 last elements only,
> celldm(2)-celldm(6). Their meaning is documented in the PW/Doc/INPUT_PW.*
> files.
>
> Paolo
>
> On Wed, Mar 23, 2016 at 2:22 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
> > The tag "qecell" in the current xml input (you are referring to this,
> > aren't you?) contains what is called "celldm" in the text input. Before
> > investing time in deciphering the current xml format, however, please
> note
> > that it is going to be replaced soon by a new and much improved xml
> format.
> >
> > Paolo
> >
> > On Mon, Mar 21, 2016 at 7:57 PM, Valentina Shvets <
> > valentinashvets58 at gmail.com> wrote:
> >
> >> Dear Colleagues,
> >>
> >>
> >> Let me ask you about the tag ?qecell?. This tag is used in .xml files
> >> which participate in calculations of band structure and plotrho. The
> >> descriptor container ?qecell??. ?/qecell? contains the vector row
> >> consisting of 5 elements. These elements are different for different
> >> compounds: for AlAs they are (1.414213576 6.00000 0.0 0.0 0.0 ); for Si
> >> they are (0.0 0.0 0.0 0.0 0.0 ). What do you know about these
> elements? I
> >> need to build these vector-rows for calculations of the band structure
> of
> >> iron oxides (wustite, hematite, magnetite) using QE and I?m wondering
> what
> >> values should I pass in.
> >>
> >>
> >> Thank you in advance.
> >> PhD Valentyna Shvets
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160323/116fcbf1/attachment-0001.html
>
> ------------------------------
>
> Message: 6
> Date: Wed, 23 Mar 2016 14:34:51 +0100
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] Mis-printing of QE manual about primitive
> vectors of FCC and BCC?
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1F016D0F-6C01-43CF-BD87-7E7150334F37 at spin.cnr.it>
> Content-Type: text/plain; charset=us-ascii
>
> >From the solid state physics textbook you can also learn that the choice
> of the primitive vectors is not unique. There might be different but
> equivalent
> choices of the three vectors, all giving the same primitive cell volume.
> For example, in the case of FCC, with the origin fixed at a lattice site,
> the first neighbour
> sites are 12, at positions (in a/2 units) : (+-1, +-1, 0) ; (+-1, 0, +-1)
> ; (0, +-1, +-1). Any three of these vectors is a good choice.
>
> Same applies to BCC, where the number of first neighbours is six.
>
> Giovanni
>
> > On 23 Mar 2016, at 14:24, Tsung-Lung Li <quantum at mail.ncyu.edu.tw>
> wrote:
> >
> > Dear QE users:
> >
> > I am new to QE, and am trying to go through QE manual and tutorials to
> > learn QE.
> >
> > On page "espresso-5.3.0/PW/Doc/INPUT_PW.html#idp28918944"
> > I read the following about ibrav
> >
> > ibrav = 2 cubic F (fcc)
> > v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
> > ibrav = 3 cubic I (bcc)
> > v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
> >
> > From my solid state physics textbook, I learned the primitive vectors
> >
> > For FCC, v1 = (a/2)(0,1,1), v2 = (a/2)(1,0,1), v3 = (a/2)(1,1,0)
> > For BCC, v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
> >
> > Why is there this difference? Is it a mis-printing of QE manual?
> >
> > If is is not a mis-printing of QE manual, could you please point me to
> > the right reference?
> >
> > Thank you very much.
> >
> >
> > Sincerely,
> > Tsung-Lung Li
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>
>
>
> ------------------------------
>
> Message: 7
> Date: Wed, 23 Mar 2016 16:28:16 +0200
> From: "Maria Tassi" <mtassi at phys.uoa.gr>
> Subject: Re: [Pw_forum] problem with projwfc calculation
> To: Pw_forum at pwscf.org
> Message-ID:
> <58204e76510102376a292e43368d4af2.squirrel at webmail01.uoa.gr>
> Content-Type: text/plain;charset=utf-8
>
> Thank for the answer.
>
> M.Tassi
>
>
>
> --
> Dr. Maria Tassi
> Post-Doctoral Researcher
>
> National and Kapodistrian University of Athens, Faculty of Physics,
> Department of Solid State Physics, Panepistimiopolis, Zografos, GR-15784
> Athens, Greece
>
> E-mail: mtassi at phys.uoa.gr
> Tel.: +30 210 7276758
> Mobile: +30 6932131934
> Fax : +30 210 7276711
>
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 23 Mar 2016 15:31:07 +0100 (CET)
> From: Ali Abboud <ali.abboud at univ-lorraine.fr>
> Subject: [Pw_forum] postuler
> To: pw_forum at pwscf.org
> Message-ID:
> <825576436.1507719.1458743467657.JavaMail.zimbra at univ-lorraine.fr>
> Content-Type: text/plain; charset="utf-8"
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160323/878906ee/attachment-0001.html
>
> ------------------------------
>
> Message: 9
> Date: Wed, 23 Mar 2016 23:12:41 +0800
> From: Yue-Wen Fang <yuewen.fang at gmail.com>
> Subject: Re: [Pw_forum] The format of potential file in example Al100
> workfunction
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAMUwqQcyn-a425ZhsDhO4CNfQukatffLLhoh+XDwt9Rv46D8aQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Prof. Giovanni,
>
> Got it. Thanks for your detailed explanation.
>
>
> 2016-03-22 19:37 GMT+08:00 Giovanni Cantele <giovanni.cantele at spin.cnr.it
> >:
>
> > L3:
> > WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc
> >
> > ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions
> >
> > dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for
> > charge density and potential
> >
> > by default dual=4, this can be easily obtained by representing the charge
> > density in terms of the Fourier expansions of the Kohn-Sham orbitals,
> > dual should be set >4 only if not norm conserving pseudo potentials are
> > used in the calculation
> >
> >
> > gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2
> >
> >
> > L4:
> > WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &
> > (nt, atm (nt), zv (nt), nt=1, ntyp)
> >
> > so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence
> > zv(nt)=3 because the pseudo you use to represent that atom (Al) is built
> > using three electrons in the valence
> >
> > Giovanni
> >
> >
> >
> > On 22 Mar 2016, at 03:50, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> >
> > Dear Prof. Giovanni,
> >
> > Thanks for your answer. I read it and average.f90, but still don't know
> > the specific meaning of L3 and 3.00 in L4. Could you help explain them?
> >
> > Thanks for your time.
> >
> >
> > L1: 18 18 120 18 18 120 4 1
> > L2: 6 5.42350901 0.00000000 6.36396103
> > 0.00000000 0.00000000 0.00000000
> > L3: 74.5076722547(gcutm) 4.0000000000(dual)
> > 25.000000000(ecuwfc) 11
> > L4: 1 Al 3.00(zv?)
> > L5: 1 0.000000000 0.000000000 4.242640687 1
> > L6: 2 0.500000000 0.500000000 3.535533906 1
> > L7: 3 0.000000000 0.000000000 2.828427125 1
> > L8: 4 0.500000000 0.500000000 2.121320344 1
> >
> > Bests
> > Fang
> >
> > 2016-03-15 18:42 GMT+08:00 Giovanni Cantele <
> giovanni.cantele at spin.cnr.it>
> > :
> >
> >> see PP/src/write_io_header.f90
> >>
> >> Giovanni
> >>
> >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> >>
> >> Dear users,
> >>
> >> In the example of the workfunction for Al(100), we can get a file
> >> "Al100.pot" after executing pp.x after runing pp.x
> >>
> >> The header part in the file is shown below *(L1, L2... denote the line
> >> numbers)*:
> >>
> >> L1: 18 18 120 18 18 120 4 1
> >> L2: 6 5.42350901 0.00000000 6.36396103
> >> 0.00000000 0.00000000 0.00000000
> >> L3: 74.5076722547 4.0000000000 25.0000000000 11
> >> L4: 1 Al 3.00
> >> L5: 1 0.000000000 0.000000000 4.242640687 1
> >> L6: 2 0.500000000 0.500000000 3.535533906 1
> >> L7: 3 0.000000000 0.000000000 2.828427125 1
> >> L8: 4 0.500000000 0.500000000 2.121320344 1
> >>
> >> Could anyone explain the meaning of this part? I didn't find the code in
> >> pwscf which generates the header part.
> >>
> >> Actually I can guess some of them like FFT grid and coordinates, but I'm
> >> not sure for each number shown above. I appreciate experienced users'
> >> giving a hand. Many thanks.
> >>
> >> Bests
> >> Fang
> >> --
> >>
> >>
> ------------------------------------------------------------------------------------------------------------
> >> Yue-Wen FANG, PhD candidate
> >> East China Normal University <http://english.ecnu.edu.cn/>
> >>
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >> --
> >>
> >> Giovanni Cantele, PhD
> >> CNR-SPIN
> >> c/o Dipartimento di Fisica
> >> Universita' di Napoli "Federico II"
> >> Complesso Universitario M. S. Angelo - Ed. 6
> >> Via Cintia, I-80126, Napoli, Italy
> >> e-mail: giovanni.cantele at spin.cnr.it
> >> Phone: +39 081 676910
> >> Skype contact: giocan74
> >>
> >> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> >> Web page: http://people.na.infn.it/~cantele
> >>
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> >
> >
> ------------------------------------------------------------------------------------------------------------
> > Yue-Wen FANG, PhD candidate
> > East China Normal University <http://english.ecnu.edu.cn/>
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > --
> >
> > Giovanni Cantele, PhD
> > CNR-SPIN
> > c/o Dipartimento di Fisica
> > Universita' di Napoli "Federico II"
> > Complesso Universitario M. S. Angelo - Ed. 6
> > Via Cintia, I-80126, Napoli, Italy
> > e-mail: giovanni.cantele at spin.cnr.it
> > Phone: +39 081 676910
> > Skype contact: giocan74
> >
> > ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> > Web page: http://people.na.infn.it/~cantele
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
>
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> East China Normal University <http://english.ecnu.edu.cn/>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160323/b9896e5a/attachment-0001.html
>
> ------------------------------
>
> Message: 10
> Date: Thu, 24 Mar 2016 10:29:23 +0530
> From: Suresh A <suresh2007pgp19 at gmail.com>
> Subject: Re: [Pw_forum] Band Diagram: Regarding
> To: pw_forum at pwscf.org
> Message-ID:
> <CAE_UR+XAM1J3qNRv5vh9To_yVs4TTo6n2=
> rujjJeZ-AKvgEyNw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Sir,
> Thank You for your suggestion.
> With Regards,
> A.Suresh,
> Research Scholar,
> Madurai Kamaraj University,
> Madurai.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20160324/fd44a65b/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 104, Issue 22
> *****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160324/b49d1e31/attachment.html>
More information about the users
mailing list