<div dir="ltr">Dear Arles,<br><br>I do a relax calculations<br>N. Bruno PhD student <br><br><div class="gmail_quote">2011/11/1 <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span><br>
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Today's Topics:<br>
<br>
1. Structural properties (nicolas bruno)<br>
2. Re: Structural properties (Arles V. Gil Rebaza)<br>
3. Berry phase electric field calculations with empty bands<br>
(Alexander Urban)<br>
4. Re: Berry phase electric field calculations with empty bands<br>
(Paolo Giannozzi)<br>
5. Re: Berry phase electric field calculations with empty bands<br>
(Alexander Urban)<br>
6. Re: Zn NC_PP from qe-forge (Nichols A. Romero)<br>
7. conflicting values icorr /igcx (J?rg Buchwald)<br>
8. Re: Pw_forum Digest, Vol 53, Issue 1 (bahaareh tavakoli nejad)<br>
9. (no subject) (F Anis)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 1 Nov 2011 13:07:21 +0100<br>
From: nicolas bruno <<a href="mailto:nbruno014@gmail.com">nbruno014@gmail.com</a>><br>
Subject: [Pw_forum] Structural properties<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAL81bo1__vZ0T6+6GZjYB+f03drN3eA7-6_WXBNaX5oNNQw=<a href="mailto:rw@mail.gmail.com">rw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
Dear all,<br>
<br>
I am a new user of QE and I want to calculate the structural<br>
properties for AlN, could someone direct me for this in particular how<br>
interpret the output to get the lattice parameter?<br>
Thanks in advance.<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Tue, 1 Nov 2011 10:19:55 -0200<br>
From: "Arles V. Gil Rebaza" <<a href="mailto:arvifis@gmail.com">arvifis@gmail.com</a>><br>
Subject: Re: [Pw_forum] Structural properties<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CABEdBFMWP7D+Gvj3p-JPh128f_Gmig0=<a href="mailto:fQ7aaRA3YcVd4moo6A@mail.gmail.com">fQ7aaRA3YcVd4moo6A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Nicolar, what kind of calculate are you doing..?? relax or vc-relax<br>
..??<br>
<br>
Please write your affiliation<br>
<br>
PhD std Arles V. Gil Rebaza<br>
IFLP - Argentina<br>
<br>
2011/11/1 nicolas bruno <<a href="mailto:nbruno014@gmail.com">nbruno014@gmail.com</a>><br>
<br>
> Dear all,<br>
><br>
> I am a new user of QE and I want to calculate the structural<br>
> properties for AlN, could someone direct me for this in particular how<br>
> interpret the output to get the lattice parameter?<br>
> Thanks in advance.<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
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<br>
<br>
--<br>
###---------> Arles V. <---------###<br>
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Message: 3<br>
Date: Tue, 01 Nov 2011 14:38:54 +0100<br>
From: Alexander Urban <<a href="mailto:Alexander.Urban@chemie.uni-erlangen.de">Alexander.Urban@chemie.uni-erlangen.de</a>><br>
Subject: [Pw_forum] Berry phase electric field calculations with empty<br>
bands<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:4EAFF66E.6040004@chemie.uni-erlangen.de">4EAFF66E.6040004@chemie.uni-erlangen.de</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Dear Quantum Espresso users,<br>
<br>
is it possible to perform Berry phase electric field calculations for a<br>
periodic insulator including empty bands (1) in principle and (2) using<br>
PWSCF?<br>
<br>
I know how to do Berry phase electric field calculations with PWSCF<br>
(using the `lelfield' keyword) and I also verified the polarizations of<br>
a number of isolated systems with the results of the sawtooth potential<br>
(using the `tefield' keyword). But when I include unoccupied bands, by<br>
setting `nbnd' to a value larger than nelec/2, the polarization in the<br>
output does not look reasonable anymore and does not converge. However,<br>
the SCF loop converges and also the eigenvalues (i.e. the band<br>
structures) look fine.<br>
<br>
In the PWSCF source code (QE version 4.3.2), namely in<br>
`c_phase_field.f90', I found the following lines of code:<br>
<br>
! --- Check that we are working with an insulator with no empty bands ---<br>
IF ((degauss > 0.01d0) .OR. (nbnd /= nelec/2)) &<br>
WRITE (stdout,*) 'PAY ATTENTION: EL FIELD AND OCCUPATIONS'<br>
! CALL errore('c_phase', &<br>
! 'Polarization only for insulators and no empty bands',1)<br>
<br>
The call to the `errore' subroutine is commented out, how do I have to<br>
interpret this? Does not the electric polarization only depend on the<br>
occupied bands, anyway? Can I trust the SCF wavefunctions?<br>
<br>
Sorry for the long e-mail,<br>
<br>
Alex<br>
<br>
<br>
----------------------<br>
<br>
Alexander Urban (PhD student)<br>
Interdisciplinary Center for Molecular Materials (ICMM)<br>
Computer Chemistry Center (CCC)<br>
University of Erlangen-Nuremberg<br>
Germany<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 1 Nov 2011 16:11:27 +0100<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] Berry phase electric field calculations with<br>
empty bands<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:8164764A-E03E-4407-9496-899DA8ABBE7C@democritos.it">8164764A-E03E-4407-9496-899DA8ABBE7C@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Nov 1, 2011, at 14:38 , Alexander Urban wrote:<br>
<br>
> is it possible to perform Berry phase electric field calculations<br>
> for a<br>
> periodic insulator including empty bands (1) in principle and (2)<br>
> using<br>
> PWSCF?<br>
<br>
based on my little knowledge of the subject, I would say (1) yes,<br>
(2) likely no. It should be relatively straightforward to generalized<br>
the current algorithms to work even in presence of unoccupied<br>
bands (it is sufficient to consider the correct weight), but<br>
i) it hasn't been done (or it hasn't been completed), and<br>
ii) it must be done in a proper way, avoiding to increase<br>
the complexity of the code.<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 01 Nov 2011 16:43:04 +0100<br>
From: Alexander Urban <<a href="mailto:Alexander.Urban@chemie.uni-erlangen.de">Alexander.Urban@chemie.uni-erlangen.de</a>><br>
Subject: Re: [Pw_forum] Berry phase electric field calculations with<br>
empty bands<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4EB01388.1050109@chemie.uni-erlangen.de">4EB01388.1050109@chemie.uni-erlangen.de</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
Thank you for your response, Paolo Giannozzi.<br>
<br>
<br>
On 11/01/2011 04:11 PM, Paolo Giannozzi wrote:<br>
> based on my little knowledge of the subject, I would say (1) yes,<br>
> (2) likely no.<br>
That is what I thought...<br>
<br>
> It should be relatively straightforward to generalized<br>
> the current algorithms to work even in presence of unoccupied<br>
> bands (it is sufficient to consider the correct weight), but<br>
> i) it hasn't been done (or it hasn't been completed), and<br>
> ii) it must be done in a proper way, avoiding to increase<br>
> the complexity of the code.<br>
I do consider to introduce the necessary modifications.<br>
<br>
Maybe someone more familiar with the PWSCF code could point me into the<br>
right direction?<br>
<br>
My thoughts:<br>
<br>
- The electric enthalpy SCF wavefunctions are wrong (with empty bands)<br>
because the electric polarization P is wrong.<br>
- The reason for the error in P is that the sums in the computation<br>
of P in `c_phase_field()' run over all nbnd bands where it should<br>
only be the occupied ones (i.e. the occupation numbers have to be used<br>
as weights).<br>
- The only subroutine that has to be modified is `c_phase_field()'.<br>
<br>
If this reasoning is correct, I would take a closer look at<br>
`c_phase_field()' and estimate the effort to introduce the changes.<br>
<br>
Thanks,<br>
<br>
Alex<br>
<br>
----------------------<br>
<br>
Alexander Urban (PhD student)<br>
Interdisciplinary Center for Molecular Materials (ICMM)<br>
Computer Chemistry Center (CCC)<br>
University of Erlangen-Nuremberg<br>
Germany<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Tue, 1 Nov 2011 11:27:18 -0500<br>
From: "Nichols A. Romero" <<a href="mailto:naromero@gmail.com">naromero@gmail.com</a>><br>
Subject: Re: [Pw_forum] Zn NC_PP from qe-forge<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAOb2PV2=Jwo3nrvFjnKpB7bNeU=<a href="mailto:4_bAP0evPNJqcjk8KXL6XJg@mail.gmail.com">4_bAP0evPNJqcjk8KXL6XJg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
Sorry for replying to this old thread. I still don't quite understand<br>
the behavior for the energy as a function E_{cut,psi} for the<br>
case of E_{cut,rho}=4*E_{cut,psi}. You would expect for a<br>
norm-conserving pseudopotential that the total energy be monotonically<br>
decreasing (Rayleigh-Ritz principle) as it achieves convergence. But<br>
adding the non-linear core correction (nlcc) seems to negate<br>
this behavior. I am assuming that the nlcc can be evaluated exactly in<br>
real-space. Perhaps the FFT is leading to some aliasing<br>
effect?<br>
<br>
On Thu, Oct 20, 2011 at 11:05 AM, William Parker <<a href="mailto:wparker@anl.gov">wparker@anl.gov</a>> wrote:<br>
> 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.<br>
><br>
> <a href="https://wiki.alcf.anl.gov/wparker/images/6/68/ZnO_ecut_convergence_rho4_10_16_lda_ncpp.png" target="_blank">https://wiki.alcf.anl.gov/wparker/images/6/68/ZnO_ecut_convergence_rho4_10_16_lda_ncpp.png</a><br>
><br>
> --William<br>
><br>
> On Oct 19, 2011, at 9:13 PM, Eric J. Walter wrote:<br>
><br>
>><br>
>> Hi,<br>
>><br>
>>> Just to double-check. Is charge density cutoff 4 times that planewave cutoff?<br>
>><br>
>> I think that this hits on the issue... ?The Zn.pz-nc.UPF has a sharp<br>
>> core correction. ?The FFT/Density grid<br>
>> needs to be increased significantly, here is a plot of from 4x to 20x<br>
>> ecutwfc for the case with and without<br>
>> a core correction in Zn. I think this is the cause of the odd *ecutwfc*<br>
>> shown by William Parker.<br>
>><br>
>> <a href="http://dl.dropbox.com/u/8094696/Znplot.pdf" target="_blank">http://dl.dropbox.com/u/8094696/Znplot.pdf</a><br>
>><br>
>> So, in this case, no, the density cutoff needs to be higher:<br>
>><br>
>><br>
>> Eric<br>
>><br>
>><br>
>><br>
>><br>
>> On 10/19/2011 08:47 PM, Nichols A. Romero wrote:<br>
>>> The behavior here is what I might expect for a real-space DFT code,<br>
>>> but V_NL is evaluated in reciprocal space right (we don't have<br>
>>> real-space projectors)?<br>
>>><br>
>>> Just to double-check. Is charge density cutoff 4 times that planewave cutoff?<br>
>>><br>
>>><br>
>>> On Wed, Oct 19, 2011 at 2:51 PM, William Parker<<a href="mailto:wparker@anl.gov">wparker@anl.gov</a>> ?wrote:<br>
>>>> Dear Yun Song and interested parties,<br>
>>>><br>
>>>> 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:<br>
>>>> (selecting the maxima and minima at 10 Ry sampling)<br>
>>>><br>
>>>> E_cutoff (Ry) ? E_total (Ry)<br>
>>>> 100 ? ? ? ? ? ? -338.741<br>
>>>> 160 ? ? ? ? ? ? -338.660<br>
>>>> 210 ? ? ? ? ? ? -338.675<br>
>>>> 290 ? ? ? ? ? ? -338.665<br>
>>>> 370 ? ? ? ? ? ? -338.668<br>
>>>> 400 ? ? ? ? ? ? -338.667<br>
>>>><br>
>>>> Figure here: <a href="https://wiki.alcf.anl.gov/wparker/images/b/b5/ZnO_ecut_convergence_lda_ncpp.png" target="_blank">https://wiki.alcf.anl.gov/wparker/images/b/b5/ZnO_ecut_convergence_lda_ncpp.png</a><br>
>>>> Details here: <a href="https://wiki.alcf.anl.gov/wparker/index.php/Zinc_Oxide_Parameter_Convergence" target="_blank">https://wiki.alcf.anl.gov/wparker/index.php/Zinc_Oxide_Parameter_Convergence</a><br>
>>>><br>
>>>> 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?<br>
>>>><br>
>>>> --William<br>
>>>><br>
>>>> *********************************************************<br>
>>>> ?William D. Parker<br>
>>>> ?Computational Postdoctoral Fellow ? fax: <a href="tel:%28630%29%20252-4798" value="+16302524798">(630) 252-4798</a><br>
>>>> ?MSD-212, Rm. C-215<br>
>>>> ?Argonne National Laboratory<br>
>>>> ?9700 S. Cass Ave.<br>
>>>> ?Argonne, IL 60439<br>
>>>> *********************************************************<br>
>>>><br>
>>>><br>
>>>><br>
>>>><br>
>>>> _______________________________________________<br>
>>>> Pw_forum mailing list<br>
>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>>><br>
>>><br>
>>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
> *********************************************************<br>
> ?William D. Parker<br>
> ?Computational Postdoctoral Fellow ? fax: <a href="tel:%28630%29%20252-4798" value="+16302524798">(630) 252-4798</a><br>
> ?MSD-212, Rm. C-215<br>
> ?Argonne National Laboratory<br>
> ?9700 S. Cass Ave.<br>
> ?Argonne, IL 60439<br>
> *********************************************************<br>
><br>
><br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
--<br>
Nichols A. Romero, Ph.D.<br>
Argonne Leadership Computing Facility<br>
Argonne, IL 60490<br>
<a href="tel:%28630%29%20447-9793" value="+16304479793">(630) 447-9793</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Tue, 1 Nov 2011 17:34:54 +0100<br>
From: J?rg Buchwald <<a href="mailto:joerg.buchwald@iom-leipzig.de">joerg.buchwald@iom-leipzig.de</a>><br>
Subject: [Pw_forum] conflicting values icorr /igcx<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <20111101173454.31fcfb63@PC-Mayr-Mitarb6.pc-flexi><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Hi,<br>
I'm trying to model bulk sapphire with norm conserving potentials for O<br>
respectively for Al and O and I get the following error:<br>
--<br>
stopping ...<br>
from set_dft_from_name : error # 1<br>
conflicting values for icorr<br>
--<br>
The same input file worked with ultrasoft and gradient corrected<br>
ultrasoft potentials, but with any of the ncpp (which<br>
I got also from the quantum espresso website) it didn't.<br>
I can't figure out what the sourcecode really does at that point and<br>
the error seems to be quite undocumented.<br>
Thanks for hints,<br>
J?rg<br>
<br>
<br>
--<br>
Leibniz-Institut fuer Oberflaechenmodifizierung e.V.<br>
<br>
Permoserstrasse 15<br>
04318 Leipzig<br>
GERMANY<br>
<br>
Phone: <a href="tel:%2B49%20341%20%2F%20235-3367" value="+493412353367">+49 341 / 235-3367</a><br>
Web: <a href="http://www.uni-leipzig.de/%7Eagmayr" target="_blank">http://www.uni-leipzig.de/~agmayr</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Tue, 1 Nov 2011 10:37:59 -0700<br>
From: bahaareh tavakoli nejad <<a href="mailto:bahaartv@gmail.com">bahaartv@gmail.com</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 53, Issue 1<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAGMO%2BLarRZSO%2BuvFb4Peb2D8ghQ28_un-fvu8U4FBgiB0CBiYA@mail.gmail.com">CAGMO+LarRZSO+uvFb4Peb2D8ghQ28_un-fvu8U4FBgiB0CBiYA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
subject:Conversion pseudopotential file with fhi or hgh format to upf<br>
format for using in quantum espresso package in suse 11 linux.<br>
Hi.<br>
I am performing the following steps:<br>
1.open terminal<br>
2.run executable file such as fhi2upf.x<br>
3.input file:<br>
4.type name of input file such as 80.Hg.LDA.fhi<br>
5.error:<br>
read-fhi: assuming abinit format<br>
at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi')<br>
Fortran runtime error:Bad real number in item 1 of list input<br>
<br>
please help me for error reason.<br>
thanks<br>
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Message: 9<br>
Date: Tue, 1 Nov 2011 10:48:54 -0700 (PDT)<br>
From: F Anis <<a href="mailto:f.anis45@yahoo.com">f.anis45@yahoo.com</a>><br>
Subject: [Pw_forum] (no subject)<br>
To: "<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>" <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1320169734.75286.YahooMailNeo@web120303.mail.ne1.yahoo.com">1320169734.75286.YahooMailNeo@web120303.mail.ne1.yahoo.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
subject:Conversion pseudopotential file with fhi or hgh format to upf format for using in quantum espresso package in suse 11 linux.<br>
I am performing the following steps:<br>
1.open terminal<br>
2.run executable file such as fhi2upf.x<br>
3.input file:<br>
4.type name of input file such as 80.Hg.LDA.fhi<br>
5.error:<br>
read-fhi: assuming abinit format<br>
at line 100 of file fhi2upf.f90(unit=1, file='80.Hg.LDA.fhi')<br>
Fortran runtime error:Bad real number in item 1 of list input<br>
<br>
please help me for error reason.<br>
thanks<br>
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