Dear Arles, I do a relax calculations N. Bruno PhD student
2011/11/1 <pw_forum-request at pwscf.org> > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/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. Structural properties (nicolas bruno) > 2. Re: Structural properties (Arles V. Gil Rebaza) > 3. Berry phase electric field calculations with empty bands > (Alexander Urban) > 4. Re: Berry phase electric field calculations with empty bands > (Paolo Giannozzi) > 5. Re: Berry phase electric field calculations with empty bands > (Alexander Urban) > 6. Re: Zn NC_PP from qe-forge (Nichols A. Romero) > 7. conflicting values icorr /igcx (J?rg Buchwald) > 8. Re: Pw_forum Digest, Vol 53, Issue 1 (bahaareh tavakoli nejad) > 9. (no subject) (F Anis) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 1 Nov 2011 13:07:21 +0100 > From: nicolas bruno <nbruno014 at gmail.com> > Subject: [Pw_forum] Structural properties > To: pw_forum at pwscf.org > Message-ID: > <CAL81bo1__vZ0T6+6GZjYB+f03drN3eA7-6_WXBNaX5oNNQw=rw at mail.gmail.com > > > Content-Type: text/plain; charset=ISO-8859-1 > > Dear all, > > I am a new user of QE and I want to calculate the structural > properties for AlN, could someone direct me for this in particular how > interpret the output to get the lattice parameter? > Thanks in advance. > > > ------------------------------ > > Message: 2 > Date: Tue, 1 Nov 2011 10:19:55 -0200 > From: "Arles V. Gil Rebaza" <arvifis at gmail.com> > Subject: Re: [Pw_forum] Structural properties > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CABEdBFMWP7D+Gvj3p-JPh128f_Gmig0=fQ7aaRA3YcVd4moo6A at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > Dear Nicolar, what kind of calculate are you doing..?? relax or vc-relax > ..?? > > Please write your affiliation > > PhD std Arles V. Gil Rebaza > IFLP - Argentina > > 2011/11/1 nicolas bruno <nbruno014 at gmail.com> > > > Dear all, > > > > I am a new user of QE and I want to calculate the structural > > properties for AlN, could someone direct me for this in particular how > > interpret the output to get the lattice parameter? > > Thanks in advance. > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > ###---------> Arles V. <---------### > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111101/1b081af8/attachment-0001.htm > > ------------------------------ > > Message: 3 > Date: Tue, 01 Nov 2011 14:38:54 +0100 > From: Alexander Urban <Alexander.Urban at chemie.uni-erlangen.de> > Subject: [Pw_forum] Berry phase electric field calculations with empty > bands > To: Pw_forum at pwscf.org > Message-ID: <4EAFF66E.6040004 at chemie.uni-erlangen.de> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear Quantum Espresso users, > > is it possible to perform Berry phase electric field calculations for a > periodic insulator including empty bands (1) in principle and (2) using > PWSCF? > > I know how to do Berry phase electric field calculations with PWSCF > (using the `lelfield' keyword) and I also verified the polarizations of > a number of isolated systems with the results of the sawtooth potential > (using the `tefield' keyword). But when I include unoccupied bands, by > setting `nbnd' to a value larger than nelec/2, the polarization in the > output does not look reasonable anymore and does not converge. However, > the SCF loop converges and also the eigenvalues (i.e. the band > structures) look fine. > > In the PWSCF source code (QE version 4.3.2), namely in > `c_phase_field.f90', I found the following lines of code: > > ! --- Check that we are working with an insulator with no empty bands --- > IF ((degauss > 0.01d0) .OR. (nbnd /= nelec/2)) & > WRITE (stdout,*) 'PAY ATTENTION: EL FIELD AND OCCUPATIONS' > ! CALL errore('c_phase', & > ! 'Polarization only for insulators and no empty bands',1) > > The call to the `errore' subroutine is commented out, how do I have to > interpret this? Does not the electric polarization only depend on the > occupied bands, anyway? Can I trust the SCF wavefunctions? > > Sorry for the long e-mail, > > Alex > > > ---------------------- > > Alexander Urban (PhD student) > Interdisciplinary Center for Molecular Materials (ICMM) > Computer Chemistry Center (CCC) > University of Erlangen-Nuremberg > Germany > > > > ------------------------------ > > Message: 4 > Date: Tue, 1 Nov 2011 16:11:27 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Berry phase electric field calculations with > empty bands > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <8164764A-E03E-4407-9496-899DA8ABBE7C at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Nov 1, 2011, at 14:38 , Alexander Urban wrote: > > > is it possible to perform Berry phase electric field calculations > > for a > > periodic insulator including empty bands (1) in principle and (2) > > using > > PWSCF? > > based on my little knowledge of the subject, I would say (1) yes, > (2) likely no. It should be relatively straightforward to generalized > the current algorithms to work even in presence of unoccupied > bands (it is sufficient to consider the correct weight), but > i) it hasn't been done (or it hasn't been completed), and > ii) it must be done in a proper way, avoiding to increase > the complexity of the code. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 5 > Date: Tue, 01 Nov 2011 16:43:04 +0100 > From: Alexander Urban <Alexander.Urban at chemie.uni-erlangen.de> > Subject: Re: [Pw_forum] Berry phase electric field calculations with > empty bands > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4EB01388.1050109 at chemie.uni-erlangen.de> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Thank you for your response, Paolo Giannozzi. > > > On 11/01/2011 04:11 PM, Paolo Giannozzi wrote: > > based on my little knowledge of the subject, I would say (1) yes, > > (2) likely no. > That is what I thought... > > > It should be relatively straightforward to generalized > > the current algorithms to work even in presence of unoccupied > > bands (it is sufficient to consider the correct weight), but > > i) it hasn't been done (or it hasn't been completed), and > > ii) it must be done in a proper way, avoiding to increase > > the complexity of the code. > I do consider to introduce the necessary modifications. > > Maybe someone more familiar with the PWSCF code could point me into the > right direction? > > My thoughts: > > - The electric enthalpy SCF wavefunctions are wrong (with empty bands) > because the electric polarization P is wrong. > - The reason for the error in P is that the sums in the computation > of P in `c_phase_field()' run over all nbnd bands where it should > only be the occupied ones (i.e. the occupation numbers have to be used > as weights). > - The only subroutine that has to be modified is `c_phase_field()'. > > If this reasoning is correct, I would take a closer look at > `c_phase_field()' and estimate the effort to introduce the changes. > > Thanks, > > Alex > > ---------------------- > > Alexander Urban (PhD student) > Interdisciplinary Center for Molecular Materials (ICMM) > Computer Chemistry Center (CCC) > University of Erlangen-Nuremberg > Germany > > > > ------------------------------ > > Message: 6 > Date: Tue, 1 Nov 2011 11:27:18 -0500 > From: "Nichols A. Romero" <naromero at gmail.com> > Subject: Re: [Pw_forum] Zn NC_PP from qe-forge > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAOb2PV2=Jwo3nrvFjnKpB7bNeU=4_bAP0evPNJqcjk8KXL6XJg at mail.gmail.com > > > Content-Type: text/plain; charset=ISO-8859-1 > > Sorry for replying to this old thread. I still don't quite understand > the behavior for the energy as a function E_{cut,psi} for the > case of E_{cut,rho}=4*E_{cut,psi}. You would expect for a > norm-conserving pseudopotential that the total energy be monotonically > decreasing (Rayleigh-Ritz principle) as it achieves convergence. But > adding the non-linear core correction (nlcc) seems to negate > this behavior. I am assuming that the nlcc can be evaluated exactly in > real-space. Perhaps the FFT is leading to some aliasing > effect? > > On Thu, Oct 20, 2011 at 11:05 AM, William Parker <wparker at anl.gov> wrote: > > Thanks, Eric, for the insight. ?That core correction can be vicious. > ?Turning up the density cutoff does help. ?There is still oscillation in > the total energy at the 100 micro-Ry (meV) level for density cutoff 16 > times the wave function cutoff, but I guess one shouldn't expect too much > stability at that level. > > > > > https://wiki.alcf.anl.gov/wparker/images/6/68/ZnO_ecut_convergence_rho4_10_16_lda_ncpp.png > > > > --William > > > > On Oct 19, 2011, at 9:13 PM, Eric J. Walter wrote: > > > >> > >> Hi, > >> > >>> Just to double-check. Is charge density cutoff 4 times that planewave > cutoff? > >> > >> I think that this hits on the issue... ?The Zn.pz-nc.UPF has a sharp > >> core correction. ?The FFT/Density grid > >> needs to be increased significantly, here is a plot of from 4x to 20x > >> ecutwfc for the case with and without > >> a core correction in Zn. I think this is the cause of the odd *ecutwfc* > >> shown by William Parker. > >> > >> http://dl.dropbox.com/u/8094696/Znplot.pdf > >> > >> So, in this case, no, the density cutoff needs to be higher: > >> > >> > >> Eric > >> > >> > >> > >> > >> On 10/19/2011 08:47 PM, Nichols A. Romero wrote: > >>> The behavior here is what I might expect for a real-space DFT code, > >>> but V_NL is evaluated in reciprocal space right (we don't have > >>> real-space projectors)? > >>> > >>> Just to double-check. Is charge density cutoff 4 times that planewave > cutoff? > >>> > >>> > >>> On Wed, Oct 19, 2011 at 2:51 PM, William Parker<wparker at anl.gov> > ?wrote: > >>>> Dear Yun Song and interested parties, > >>>> > >>>> The possibility of a phonon test case in ZnO piqued my curiosity so I > decided to have a go at it. ?I find a very odd convergence pattern with > these two pseudopotentials in this system--the total energy has a damped > sinusoidal decay with increasing cutoff: > >>>> (selecting the maxima and minima at 10 Ry sampling) > >>>> > >>>> E_cutoff (Ry) ? E_total (Ry) > >>>> 100 ? ? ? ? ? ? -338.741 > >>>> 160 ? ? ? ? ? ? -338.660 > >>>> 210 ? ? ? ? ? ? -338.675 > >>>> 290 ? ? ? ? ? ? -338.665 > >>>> 370 ? ? ? ? ? ? -338.668 > >>>> 400 ? ? ? ? ? ? -338.667 > >>>> > >>>> Figure here: > https://wiki.alcf.anl.gov/wparker/images/b/b5/ZnO_ecut_convergence_lda_ncpp.png > >>>> Details here: > https://wiki.alcf.anl.gov/wparker/index.php/Zinc_Oxide_Parameter_Convergence > >>>> > >>>> I have never encountered this kind of behavior with norm-conserving > pseudopotentials before. ?At worst, I've seen little steps in an otherwise > smooth convergence to a value. ?The eigenvalues at the various k-points > don't appear to have any ghost states that come and go with cutoff. ?Has > anyone observed this kind of oscillation in the total energy with > increasing plane-wave cutoff before? ?What gives rise to it? > >>>> > >>>> --William > >>>> > >>>> ********************************************************* > >>>> ?William D. Parker > >>>> ?Computational Postdoctoral Fellow ? fax: (630) 252-4798 > >>>> ?MSD-212, Rm. C-215 > >>>> ?Argonne National Laboratory > >>>> ?9700 S. Cass Ave. > >>>> ?Argonne, IL 60439 > >>>> ********************************************************* > >>>> > >>>> > >>>> > >>>> > >>>> _______________________________________________ > >>>> Pw_forum mailing list > >>>> Pw_forum at pwscf.org > >>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>> > >>> > >>> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > ********************************************************* > > ?William D. Parker > > ?Computational Postdoctoral Fellow ? fax: (630) 252-4798 > > ?MSD-212, Rm. C-215 > > ?Argonne National Laboratory > > ?9700 S. Cass Ave. > > ?Argonne, IL 60439 > > ********************************************************* > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Nichols A. Romero, Ph.D. > Argonne Leadership Computing Facility > Argonne, IL 60490 > (630) 447-9793 > > > ------------------------------ > > Message: 7 > Date: Tue, 1 Nov 2011 17:34:54 +0100 > From: J?rg Buchwald <joerg.buchwald at iom-leipzig.de> > Subject: [Pw_forum] conflicting values icorr /igcx > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <20111101173454.31fcfb63 at PC-Mayr-Mitarb6.pc-flexi> > Content-Type: text/plain; charset=UTF-8 > > Hi, > I'm trying to model bulk sapphire with norm conserving potentials for O > respectively for Al and O and I get the following error: > -- > stopping ... > from set_dft_from_name : error # 1 > conflicting values for icorr > -- > The same input file worked with ultrasoft and gradient corrected > ultrasoft potentials, but with any of the ncpp (which > I got also from the quantum espresso website) it didn't. > I can't figure out what the sourcecode really does at that point and > the error seems to be quite undocumented. > Thanks for hints, > J?rg > > > -- > Leibniz-Institut fuer Oberflaechenmodifizierung e.V. > > Permoserstrasse 15 > 04318 Leipzig > GERMANY > > Phone: +49 341 / 235-3367 > Web: http://www.uni-leipzig.de/~agmayr > > > > ------------------------------ > > Message: 8 > Date: Tue, 1 Nov 2011 10:37:59 -0700 > From: bahaareh tavakoli nejad <bahaartv at gmail.com> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 53, Issue 1 > To: pw_forum at pwscf.org > Message-ID: > <CAGMO+LarRZSO+uvFb4Peb2D8ghQ28_un-fvu8U4FBgiB0CBiYA at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > subject:Conversion pseudopotential file with fhi or hgh format to upf > format for using in quantum espresso package in suse 11 linux. > Hi. > I am performing the following steps: > 1.open terminal > 2.run executable file such as fhi2upf.x > 3.input file: > 4.type name of input file such as 80.Hg.LDA.fhi > 5.error: > read-fhi: assuming abinit format > at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi') > Fortran runtime error:Bad real number in item 1 of list input > > please help me for error reason. > thanks > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111101/9a6a34cb/attachment-0001.htm > > ------------------------------ > > Message: 9 > Date: Tue, 1 Nov 2011 10:48:54 -0700 (PDT) > From: F Anis <f.anis45 at yahoo.com> > Subject: [Pw_forum] (no subject) > To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org> > Message-ID: > <1320169734.75286.YahooMailNeo at web120303.mail.ne1.yahoo.com> > Content-Type: text/plain; charset="us-ascii" > > subject:Conversion pseudopotential file with fhi or hgh format to upf > format for using in quantum espresso package in suse 11 linux. > I am performing the following steps: > 1.open terminal > 2.run executable file such as fhi2upf.x > 3.input file: > 4.type name of input file such as 80.Hg.LDA.fhi > 5.error: > read-fhi: assuming abinit format > at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi') > Fortran runtime error:Bad real number in item 1 of list input > > please help me for error reason. > thanks > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111101/e52c05ca/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 53, Issue 3 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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