[Pw_forum] Pw_forum Digest, Vol 53, Issue 3

nicolas bruno nbruno014 at gmail.com
Wed Nov 2 13:04:37 CET 2011


Dear Arles,

I do a relax calculations
N. Bruno PhD student

2011/11/1 <pw_forum-request at pwscf.org>

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> 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.   <---------###
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
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>
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