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, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > 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 > [email protected] > > You can reach the person managing the list at > [email protected] > > 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" <[email protected]> > Subject: [Pw_forum] problem with projwfc calculation > To: [email protected] > Message-ID: > <[email protected]> > 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: [email protected] > 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 <[email protected]> > Subject: Re: [Pw_forum] problem with projwfc calculation > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCt3bz5eqGjUsZWscxn_nexzJ7BHac6M3wnXn_= > [email protected]> > 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 <[email protected]> > Subject: Re: [Pw_forum] The question about the .xml tag > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCt0HFHA+C9BGeEPpN_hRwS1Yge75FRDyHEfUBNPr5= > [email protected]> > 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 < > [email protected]> 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 > > [email protected] > > 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 <[email protected]> > Subject: [Pw_forum] Mis-printing of QE manual about primitive vectors > of FCC and BCC? > To: [email protected] > Message-ID: <[email protected]> > 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 <[email protected]> > Subject: Re: [Pw_forum] The question about the .xml tag > To: PWSCF Forum <[email protected]> > Message-ID: > <CAPMgbCsK=kAU8q91+RUHZNDimg1VMjzz57WegUr= > [email protected]> > 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 <[email protected]> > 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 < > > [email protected]> 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 > >> [email protected] > >> 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 <[email protected]> > Subject: Re: [Pw_forum] Mis-printing of QE manual about primitive > vectors of FCC and BCC? > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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 <[email protected]> > 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 > > [email protected] > > 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: [email protected] > 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" <[email protected]> > Subject: Re: [Pw_forum] problem with projwfc calculation > To: [email protected] > Message-ID: > <[email protected]> > 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: [email protected] > 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 <[email protected]> > Subject: [Pw_forum] postuler > To: [email protected] > Message-ID: > <[email protected]> > 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 <[email protected]> > Subject: Re: [Pw_forum] The format of potential file in example Al100 > workfunction > To: PWSCF Forum <[email protected]> > Message-ID: > < > camuwqqcyn-a425zhsdho4cnfqukatffllhoh+xdwt9rv46d...@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 <[email protected] > >: > > > 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 <[email protected]> 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 < > [email protected]> > > : > > > >> see PP/src/write_io_header.f90 > >> > >> Giovanni > >> > >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <[email protected]> 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 > >> [email protected] > >> 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: [email protected] > >> 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 > >> [email protected] > >> 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 > > [email protected] > > 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: [email protected] > > 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 > > [email protected] > > 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 <[email protected]> > Subject: Re: [Pw_forum] Band Diagram: Regarding > To: [email protected] > Message-ID: > <CAE_UR+XAM1J3qNRv5vh9To_yVs4TTo6n2= > [email protected]> > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 104, Issue 22 > ***************************************** >
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