[QE-users] users Digest, Vol 148, Issue 3
Hussain Ali
hussainalimurrad12 at gmail.com
Mon Nov 4 13:53:55 CET 2019
subject: problem in cppp.x executable
<https://lists.quantum-espresso.org/pipermail/developers/2011-February/000102.html>
Dear QE Developers,
I am getting an error while post processing using cppp.x
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cppp (1):
Cannot open file ./tmp//h2o_51.save/data-file.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Hussain
MS student
QAU, Islamabad Pakistan.
On Mon, Nov 4, 2019 at 4:01 PM <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. relation between Hubbard-U and core charge? (Malte Sachs)
> 2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen)
> 3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo Paulatto)
> 4. Plotting a 3D band plot using Quantum Espresso (Vasilios Passias)
> 5. Re: How to plot phonon band structure with LO-TO splitting
> (Lorenzo Paulatto)
> 6. compiling GPU enabled version of QE:
> q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli)
> 7. Re: How to plot phonon band structure with LO-TO splitting
> (Dr. K. C. Bhamu)
> 8. Re: How to plot phonon band structure with LO-TO splitting
> (Lorenzo Paulatto)
> 9. Re: How to plot phonon band structure with LO-TO splitting
> (Dr. K. C. Bhamu)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 3 Nov 2019 14:59:47 +0100
> From: Malte Sachs <malte.sachs at chemie.uni-marburg.de>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] relation between Hubbard-U and core charge?
> Message-ID:
> <e9fb07ea-4977-10e7-41aa-c7da7412480c at chemie.uni-marburg.de>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear DFT+U experts,
>
> I am testing the hp.x code of the QE 6.4.1 version by calculating the
> Hubbard-U of simple binary actinides compounds in a "self-consistent"?
> way. Within the same crystal structure and the same counter ions I find
> a perfect linear dependency of the U on the core charge Z of the
> actinide ions. I am a little bit surprised about this result. However, I
> am not sure if this is surprising at all. I would thankful for any help
> or hints regarding this issue.
>
> Best regards,
>
> Malte Sachs
>
> --
> Malte Sachs
> Anorganische Chemie, Fluorchemie
> Philipps-Universit?t Marburg
> Hans-Meerwein-Stra?e 4
> 35032 Marburg (Paketpost: 35043 Marburg)
> Tel.: +49 (0)6421 28 - 25 68 0
> http://www.uni-marburg.de/fb15/ag-kraus/
>
>
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> ------------------------------
>
> Message: 2
> Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] DFT + U not working on Sn 4d
> Message-ID: <alpine.DEB.2.21.1911031548430.10352 at kubo.chimie.ens.fr>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
>
> Dear ?, (please read the instructions about posting to this Forum, signing
> and affiliation)
>
> Does your pseudo potential or PAW data set include the d orbital in the
> valence of the atomic species? If yes, did you check in the file
> 'Modules/set_hubbard_l.f90' that the l for the element in question is set?
> At least in version 6.4 of QE I did not find 'Sn'. If needed, please
> modify the file, recompile and try again.
>
> Well, I am just guessing...
>
> Greetings,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
>
>
> On Sat, 2 Nov 2019, ?? ??? wrote:
>
> >
> > Hello,
> >
> > As indicated in the literature (for example
> https://www.sciencedirect.com/science/article/pii/S0927025616300672)
> people apply a Hubbard potential around 8
> > or 9 eV to correct the band gap of pure SnS2 from around 1.3 eV with
> only GGA to around 2 eV after applying U.
> >
> > Knowing that Sn d orbital is closed shell orbital (d10), I applied U of
> 9 eV but band gap is not changing unlike what is reported in the
> literature, is it
> > because it is closed shell, if so why it worked for other people ?
> >
> > I'm attaching the result of the calculation with and without U, and the
> density of states for both which look the same.
> >
> > Best
> >
> > [mdnform?OpenForm&sender=bouzid at skku.edu&receiver=
> users at lists.quantum-espresso.org&key=E455F3F7280BDC0A492584A6004F55D7]
> >
>
> ------------------------------
>
> Message: 3
> Date: Sun, 3 Nov 2019 16:17:48 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Error in interploation of IFCs by matdyn.x
> Message-ID: <6e34db17-969d-0304-bf0a-de82289f01e0 at gmail.com>
> Content-Type: text/plain; charset=gbk; format=flowed
>
> It could be a problem in the conversion script, I only tested it on the
> examples that I used it for. If you send me the data required to
> reproduce your calculation I can have a look
>
> cheers
>
> On 11/1/19 5:36 AM, Hao Gao wrote:
> > Dear all,
> >
> > l am working on calculating anharmonic superconducting Tc. I have
> > obtained anharmonic 2nd-order IFCs in phonopy's format. Then I use
> > import_phonopy_qe.py in d3q to convert phonopy's IFC to QE format and
> > phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2
> > supercell, the dispersions calculated by phonopy and matdyn.x are same.
> > However, for 3x3x3 supercell, there are lager imaginary modes after
> > matdyn.x's interpolation while the phononpy's results are OK. How to
> > solve the issue?
> >
> > I have attached the phonon dispersions.
> >
> > Sincerely,
> > Hao Gao
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 4
> Date: Sun, 3 Nov 2019 20:52:47 -0600
> From: Vasilios Passias <billy.passias at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Plotting a 3D band plot using Quantum Espresso
> Message-ID:
> <CA+BV=ck=ZVAtDiuoR+JahGr4sRE5XpMXszUQ+8Ecn=
> GvzrBzTA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello everyone.
>
> I want to plot a 3D band structure, by which I mean I want to plot the
> Energy vs (kx,ky), using Quantum Espresso. I have the following band
> calculation and band post-processing input files attached in this message.
>
> Everything works fine when I run these two files. As expected I get a file
> for each band (302 in total).
>
> After merging all of these files into a single
> file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run plotband.x with this
> file there's an error: (STOP Error reading file header). I believe that
> this file does not have the right format to be used in plotband.x.
>
> Is there a standard way to obtain a 3D plot band using these input files?
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> &CONTROL
> calculation = 'bands',
> restart_mode = 'from_scratch',
> pseudo_dir = '/home/passias2/qe-6.3/pseudo/'
> verbosity = 'high',
> /
> &SYSTEM
> ibrav = 0,
> nat = 24,
> ntyp = 2,
> occupations = 'smearing',
> smearing = 'gaussian',
> degauss = 1.0d-4
> ecutwfc = 40.0,
> ecutrho = 160.0,
> nbnd = 302,
> noncolin = .true.
> lspinorb = .true.
> /
> &ELECTRONS
> conv_thr = 1.0d-8,
> mixing_beta = 0.1
> /
>
> ATOMIC_SPECIES
> Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
> Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF
>
> CELL_PARAMETERS angstrom
> 5.44800000000000 0.00000000000000 0.00000000000000
> 0.00000000000000 9.65500000000000 0.00000000000000
> 0.00000000000000 0.00000000000000 20.58161706618033
>
> ATOMIC_POSITIONS angstrom
> Na 0.0000000000 2.4137500000 4.0000000000
> Na 0.0000000000 7.2412500000 4.0000000000
> Na 2.7240000000 5.6288650000 5.5727021333
> Na 0.0000000000 0.8013650000 7.1454042665
> Na 0.0000000000 4.0261350000 7.1454042665
> Na 2.7240000000 8.8536350000 5.5727021333
> Bi 2.7240000000 2.4137500000 5.5727021333
> Bi 0.0000000000 7.2412500000 7.1454042665
> Na 2.7240000000 2.4137500000 8.7181063998
> Na 2.7240000000 7.2412500000 8.7181063998
> Na 0.0000000000 5.6288650000 10.2908085331
> Na 2.7240000000 0.8013650000 11.8635106664
> Na 2.7240000000 4.0261350000 11.8635106664
> Na 0.0000000000 8.8536350000 10.2908085331
> Bi 0.0000000000 2.4137500000 10.2908085331
> Bi 2.7240000000 7.2412500000 11.8635106664
> Na 0.0000000000 2.4137500000 13.4362127996
> Na 0.0000000000 7.2412500000 13.4362127996
> Na 2.7240000000 5.6288650000 15.0089149329
> Na 0.0000000000 0.8013650000 16.5816170662
> Na 0.0000000000 4.0261350000 16.5816170662
> Na 2.7240000000 8.8536350000 15.0089149329
> Bi 2.7240000000 2.4137500000 15.0089149329
> Bi 0.0000000000 7.2412500000 16.5816170662
>
> K_POINTS crystal_c
> 4
> 0.5 0.295368 0.0 10
> 0.0 0.0 0.0 10
> 0.66667 0.0 0.0 10
> 0.0 0.0 0.0 10
> -------------- next part --------------
> &BANDS
> prefix = 'pwscf'
> outdir = '.'
> plot_2d = .true.
> filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat'
> /
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 4 Nov 2019 09:15:38 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
> splitting
> Message-ID: <299a1348-1797-6677-bd45-1e0a0f8499ad at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> > Could someone please guide me how to plot phonon band structure with the
> > LO-TO splitting?
>
> LO-TO splitting is automatically included if you do the phonon
> calculation for an insulator (i.e. no smearing in pw.x)
>
> kind regards
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 6
> Date: Mon, 4 Nov 2019 12:00:10 +0330
> From: Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] compiling GPU enabled version of QE:
> q-e-gpu-qe-gpu-6.4.1a1.tar.gz
> Message-ID:
> <
> CANfJyHR1ojFBLO+c9Tq3qpBjFMZMaZ0iJvqDu_44Pjf9+92NaA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> Thanks to the discussions with Pietro, I could successfully install QE on a
> supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system (CentOS 7.7) with
> following steps:
>
> 1) download the graphic card driver from NVIDIA website (version 430 for
> me) and install it.
> 2) type "nvidia-smi" and " pgaccelinfo " in terminal to check if the driver
> is installed correctly.
> 3) install PGI compiler with all of its components. (for me, the 19.4
> version is installed)
> 4) install CUDA (PGI has cuda itself, but I downloaded CUDA 10.1 from
> NVIDIA website and installed it separately because it did not respond, and
> I do not know the reason).
> 5) download the GPU-enable of QE code (for me,
> q-e-gpu-qe-gpu-6.4.1a1.tar.gz).
> 6) run ./configure ,for me:
> ./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1
> --with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp
> --with-scalapack=no
> p.s.: set "--with-cuda-cc= " from the output of pgaccelinfo.
> 7) make ...
>
>
> Mohammad Moaddeli
> Shiraz University
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> ------------------------------
>
> Message: 7
> Date: Mon, 4 Nov 2019 13:59:11 +0530
> From: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
> splitting
> Message-ID:
> <CAJYci+Q=RGjmGuQKFK+5-KxE=+
> PGVtGw-bNGDVz4OWgAkDqLrg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Lorenzo,
>
> My motive is to plot phonon band structure with and without LO-TO
> splitting in a single plot and I would run (may be wrong but giving it a
> try) two separate gamma calculation one with epsil=.false. and other with
> .
> true. for this.
>
> If you have any previous experience then you can save my computational
> time.
>
> regards
> Bhamu
>
>
> On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
> > > Could someone please guide me how to plot phonon band structure with
> the
> > > LO-TO splitting?
> >
> > LO-TO splitting is automatically included if you do the phonon
> > calculation for an insulator (i.e. no smearing in pw.x)
> >
> > kind regards
> >
> > --
> > Lorenzo Paulatto - Paris
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
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>
> ------------------------------
>
> Message: 8
> Date: Mon, 4 Nov 2019 09:44:41 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
> splitting
> Message-ID: <4b0432bd-d65f-316d-2212-4cebab898352 at gmail.com>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> you can just edit by hand the dyn1 file and remove the dielectric
> constants and effective charges, then rerun q2r
>
> regards
>
> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:
> > Dear Lorenzo,
> >
> > My motive is to plot phonon band structure with and without LO-TO
> > splitting in a single plot and I would run (may be ?wrong but giving it
> > a try)two separate gamma calculation one with epsil=.false. and other
> > with .true.for this.
> >
> > If you have any previous experiencethen you can save my computational
> time.
> >
> > regards
> > Bhamu
> >
> >
> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <paulatz at gmail.com
> > <mailto:paulatz at gmail.com>> wrote:
> >
> > > Could someone please guide me how to plot phonon band structure
> with the
> > > LO-TO splitting?
> >
> > LO-TO splitting is automatically included if you do the phonon
> > calculation for an insulator (i.e. no smearing in pw.x)
> >
> > kind regards
> >
> > --
> > Lorenzo Paulatto - Paris
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX
> > (www.max-centre.eu/quantum-espresso
> > <http://www.max-centre.eu/quantum-espresso>)
> > users mailing list users at lists.quantum-espresso.org
> > <mailto:users at lists.quantum-espresso.org>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
>
>
> ------------------------------
>
> Message: 9
> Date: Mon, 4 Nov 2019 14:14:38 +0530
> From: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
> splitting
> Message-ID:
> <
> CAJYci+RzsPai2am8oSjKKEGhBCJfiZMKTzZegxUTx22b-rkt9g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank you very much Dear Lorenzo.
> I will do it.
>
> Regards
> Bhamu
>
>
> On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
> > you can just edit by hand the dyn1 file and remove the dielectric
> > constants and effective charges, then rerun q2r
> >
> > regards
> >
> > On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:
> > > Dear Lorenzo,
> > >
> > > My motive is to plot phonon band structure with and without LO-TO
> > > splitting in a single plot and I would run (may be wrong but giving it
> > > a try)two separate gamma calculation one with epsil=.false. and other
> > > with .true.for this.
> > >
> > > If you have any previous experiencethen you can save my computational
> > time.
> > >
> > > regards
> > > Bhamu
> > >
> > >
> > > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <paulatz at gmail.com
> > > <mailto:paulatz at gmail.com>> wrote:
> > >
> > > > Could someone please guide me how to plot phonon band structure
> > with the
> > > > LO-TO splitting?
> > >
> > > LO-TO splitting is automatically included if you do the phonon
> > > calculation for an insulator (i.e. no smearing in pw.x)
> > >
> > > kind regards
> > >
> > > --
> > > Lorenzo Paulatto - Paris
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX
> > > (www.max-centre.eu/quantum-espresso
> > > <http://www.max-centre.eu/quantum-espresso>)
> > > users mailing list users at lists.quantum-espresso.org
> > > <mailto:users at lists.quantum-espresso.org>
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> > >
> > > _______________________________________________
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso
> > )
> > > users mailing list users at lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> >
> > --
> > Lorenzo Paulatto - Paris
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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>
> Subject: Digest Footer
>
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>
> End of users Digest, Vol 148, Issue 3
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