[QE-users] users Digest, Vol 148, Issue 4
Mayuri Bora
mayu219 at tezu.ernet.in
Tue Nov 5 13:46:59 CET 2019
How to interface quantum espresso and wannier90?
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> Today's Topics:
>
> 1. Re: users Digest, Vol 148, Issue 3 (Hussain Ali)
> 2. Re: DFT + U not working on Sn 4d (Matteo Cococcioni)
> 3. ERROR(FoX), Cannot open file (Ben Comer)
> 4. Re: ERROR(FoX), Cannot open file (Pietro Davide Delugas)
> 5. Re: users Digest, Vol 148, Issue 3 (Pietro Davide Delugas)
> 6. Re: ERROR(FoX), Cannot open file (Ben Comer)
> 7. Re: ERROR(FoX), Cannot open file (Paolo Giannozzi)
> 8. Re: Fw: Problem with SOC (David Kostov)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 4 Nov 2019 17:53:55 +0500
> From: Hussain Ali <hussainalimurrad12 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] users Digest, Vol 148, Issue 3
> Message-ID:
> <CALLjSMkauLwV8d2HdHka893hAUSuM8yf0QEh7jjkWr9C8k=g0g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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:
>
>> Send users mailing list submissions to
>> users at lists.quantum-espresso.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> or, via email, send a message with subject or body 'help' to
>> users-request at lists.quantum-espresso.org
>>
>> You can reach the person managing the list at
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>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of users digest..."
>>
>>
>> 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
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
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>> ------------------------------
>>
>> End of users Digest, Vol 148, Issue 3
>> *************************************
>>
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> Message: 2
> Date: Mon, 4 Nov 2019 14:12:02 +0100
> From: Matteo Cococcioni <matteo.cococcioni at unipv.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] DFT + U not working on Sn 4d
> Message-ID:
> <CAKNx69655GCY9MQ8thFL3hmFr1S4QMMj9XiGGg2FqGmrBD1rbw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> In addition to what Ari wrote, are you sure you are using the same
> settings
> in the two calculations? Why are PAW-related terms of the energy zero when
> using +U?
> The Hubbard energy is very little. that is probably related to the fact
> that Sn is d10. Are you sure you are doing what other people are doing in
> literature?
>
> Best,
>
> Matteo
>
> Il giorno dom 3 nov 2019 alle ore 08:54 ?? ??? <bouzid at skku.edu> ha
> scritto:
>
>> 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
>> _______________________________________________
>> 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: 3
> Date: Mon, 4 Nov 2019 15:56:18 +0000
> From: Ben Comer <bcomer3 at gatech.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] ERROR(FoX), Cannot open file
> Message-ID: <078c3523-24b2-60f3-b02c-985a735079b4 at gatech.edu>
> Content-Type: text/plain; charset="utf-8"
>
> Hello,
>
> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the
> "ERROR(FoX) Cannot open file" error when running across nodes. I see in
> the mailing list that the prescribed fix for this is to recompile with
> the "--enable-xml=no" flag in the "./configure" step. However, when I do
> this I get a warning saying that the flag was not recognized and I
> continue to get the error after compilation. Is there any new fix for
> this issue?
>
> Thanks,
>
> Ben Comer
> Georgia Tech
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 4 Nov 2019 17:08:05 +0100
> From: Pietro Davide Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] ERROR(FoX), Cannot open file
> Message-ID: <83061607-19ab-fd0b-a87c-390291e4fea9 at sissa.it>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear Ben Comer.
> The flag is not valid any more. In fact It was not a fix just a
> configure option to select the old file format rather than the new one.
>
> The old format is no longer supported, that is why the option is not
> recognized by the configure anymore.
>
> Cannot? open file means that the program is not finding some file. Could
> you give more details on how you are running the code in order to
> understand why the error issues?
>
> best regards - Pietro
>
>
>
> On 11/4/19 4:56 PM, Ben Comer wrote:
>> Hello,
>>
>> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the
>> "ERROR(FoX) Cannot open file" error when running across nodes. I see in
>> the mailing list that the prescribed fix for this is to recompile with
>> the "--enable-xml=no" flag in the "./configure" step. However, when I do
>> this I get a warning saying that the flag was not recognized and I
>> continue to get the error after compilation. Is there any new fix for
>> this issue?
>>
>> Thanks,
>>
>> Ben Comer
>> Georgia Tech
>>
>> _______________________________________________
>> 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
>
>
>
>
> ------------------------------
>
> Message: 5
> Date: Mon, 4 Nov 2019 17:14:00 +0100
> From: Pietro Davide Delugas <pdelugas at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] users Digest, Vol 148, Issue 3
> Message-ID: <b44b5cdc-1cd1-0bdf-8126-67254ff9ff18 at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Hi
> the issue has been fixed in the developement version.
> you can? download the the develop version of QE from gitlab
>
> https://gitlab.com/QEF/q-e
>
> or github.
>
> https://github.com/QEF/q-e/tree/develop
>
>
> hope it helps
> best regards - Pietro
>
> On 11/4/19 1:53 PM, Hussain Ali wrote:
>> 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
>> <mailto:users-request at lists.quantum-espresso.org>> wrote:
>>
>> Send users mailing list submissions to
>> users at lists.quantum-espresso.org
>> <mailto:users at lists.quantum-espresso.org>
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> or, via email, send a message with subject or body 'help' to
>> users-request at lists.quantum-espresso.org
>> <mailto:users-request at lists.quantum-espresso.org>
>>
>> You can reach the person managing the list at
>> users-owner at lists.quantum-espresso.org
>> <mailto:users-owner at lists.quantum-espresso.org>
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of users digest..."
>>
>>
>> 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
>> <mailto:malte.sachs at chemie.uni-marburg.de>>
>> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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
>> <mailto:Ari.P.Seitsonen at iki.fi>>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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
>> <mailto: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
>> <mailto:bouzid at skku.edu>&receiver=users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto:paulatz at gmail.com>>
>> To: users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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
>> <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
>> >
>>
>> --
>> Lorenzo Paulatto - Paris
>>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Sun, 3 Nov 2019 20:52:47 -0600
>> From: Vasilios Passias <billy.passias at gmail.com
>> <mailto:billy.passias at gmail.com>>
>> To: users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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?
>> -------------- next part --------------
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>> -------------- next part --------------
>> &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
>> <mailto:paulatz at gmail.com>>
>> To: users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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
>> <mailto:mohammad.moaddeli at gmail.com>>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto:CANfJyHR1ojFBLO%2Bc9Tq3qpBjFMZMaZ0iJvqDu_44Pjf9%2B92NaA 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
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 7
>> Date: Mon, 4 Nov 2019 13:59:11 +0530
>> From: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com
>> <mailto:kcbhamu85 at gmail.com>>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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
>> <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>
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>>
>> Message: 8
>> Date: Mon, 4 Nov 2019 09:44:41 +0100
>> From: Lorenzo Paulatto <paulatz at gmail.com
>> <mailto:paulatz at gmail.com>>
>> To: users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto: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>
>> > <mailto: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>
>> >? ? ?<http://www.max-centre.eu/quantum-espresso>)
>> >? ? ?users mailing list users at lists.quantum-espresso.org
>> <mailto:users at lists.quantum-espresso.org>
>> >? ? ?<mailto: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
>> <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
>> >
>>
>> --
>> Lorenzo Paulatto - Paris
>>
>>
>> ------------------------------
>>
>> Message: 9
>> Date: Mon, 4 Nov 2019 14:14:38 +0530
>> From: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com
>> <mailto:kcbhamu85 at gmail.com>>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org
>> <mailto: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
>> <mailto:CAJYci%2BRzsPai2am8oSjKKEGhBCJfiZMKTzZegxUTx22b-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
>> <mailto: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>
>> > > <mailto: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>
>> > >? ? ?<http://www.max-centre.eu/quantum-espresso>)
>> > >? ? ?users mailing list users at lists.quantum-espresso.org
>> <mailto:users at lists.quantum-espresso.org>
>> > >? ? ?<mailto: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
>> <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
>> > >
>> >
>> > --
>> > 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
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>> End of users Digest, Vol 148, Issue 3
>> *************************************
>>
>>
>> _______________________________________________
>> 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: 6
> Date: Mon, 4 Nov 2019 16:21:18 +0000
> From: Ben Comer <bcomer3 at gatech.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] ERROR(FoX), Cannot open file
> Message-ID: <5e5b4e3d-27d5-e6dd-f5df-82c699046fc4 at gatech.edu>
> Content-Type: text/plain; charset="utf-8"
>
> Pietro,
>
> I am running quantum espresso with 56 cores across 2 nodes (28 cores per
> node) when I receive this error. The error does not appear when I am
> running on a single node (I've tested 1,2,4,8,16, and 28 cores on a
> single node.) However, all runs that involve more than one node do have
> this issue. Previous messages implied that this was because the nodes
> did not share a common file system, which is the case for our cluster.
> Each node has it's own /tmp directory located on each node. Please let
> me know if I can provide more information.
>
> On 11/4/19 11:08 AM, Pietro Davide Delugas wrote:
>> Dear Ben Comer.
>> The flag is not valid any more. In fact It was not a fix just a
>> configure option to select the old file format rather than the new one.
>>
>> The old format is no longer supported, that is why the option is not
>> recognized by the configure anymore.
>>
>> Cannot? open file means that the program is not finding some file.
>> Could you give more details on how you are running the code in order
>> to understand why the error issues?
>>
>> best regards - Pietro
>>
>>
>>
>> On 11/4/19 4:56 PM, Ben Comer wrote:
>>> Hello,
>>>
>>> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the
>>> "ERROR(FoX) Cannot open file" error when running across nodes. I see in
>>> the mailing list that the prescribed fix for this is to recompile with
>>> the "--enable-xml=no" flag in the "./configure" step. However, when I
>>> do
>>> this I get a warning saying that the flag was not recognized and I
>>> continue to get the error after compilation. Is there any new fix for
>>> this issue?
>>>
>>> Thanks,
>>>
>>> Ben Comer
>>> Georgia Tech
>>>
>>> _______________________________________________
>>> 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
>>
>>
>> _______________________________________________
>> 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
>
> ------------------------------
>
> Message: 7
> Date: Mon, 4 Nov 2019 18:22:04 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] ERROR(FoX), Cannot open file
> Message-ID:
> <CAPMgbCvJuj+TA7RuEKY2qhMs53ZbdL1LPmtR-sHrs9MKJu48_w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Try the development version, that no longer assumes that all files are
> readable by all processors.
>
> Paolo
>
> On Mon, Nov 4, 2019 at 5:22 PM Ben Comer <bcomer3 at gatech.edu> wrote:
>
>> Pietro,
>>
>> I am running quantum espresso with 56 cores across 2 nodes (28 cores per
>> node) when I receive this error. The error does not appear when I am
>> running on a single node (I've tested 1,2,4,8,16, and 28 cores on a
>> single node.) However, all runs that involve more than one node do have
>> this issue. Previous messages implied that this was because the nodes
>> did not share a common file system, which is the case for our cluster.
>> Each node has it's own /tmp directory located on each node. Please let
>> me know if I can provide more information.
>>
>> On 11/4/19 11:08 AM, Pietro Davide Delugas wrote:
>> > Dear Ben Comer.
>> > The flag is not valid any more. In fact It was not a fix just a
>> > configure option to select the old file format rather than the new
>> one.
>> >
>> > The old format is no longer supported, that is why the option is not
>> > recognized by the configure anymore.
>> >
>> > Cannot open file means that the program is not finding some file.
>> > Could you give more details on how you are running the code in order
>> > to understand why the error issues?
>> >
>> > best regards - Pietro
>> >
>> >
>> >
>> > On 11/4/19 4:56 PM, Ben Comer wrote:
>> >> Hello,
>> >>
>> >> Since I've switched from espresso 5 to espresso 6.4.1 I've gotten the
>> >> "ERROR(FoX) Cannot open file" error when running across nodes. I see
>> in
>> >> the mailing list that the prescribed fix for this is to recompile
>> with
>> >> the "--enable-xml=no" flag in the "./configure" step. However, when I
>> do
>> >> this I get a warning saying that the flag was not recognized and I
>> >> continue to get the error after compilation. Is there any new fix for
>> >> this issue?
>> >>
>> >> Thanks,
>> >>
>> >> Ben Comer
>> >> Georgia Tech
>> >>
>> >> _______________________________________________
>> >> 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
>> >
>> >
>> > _______________________________________________
>> > 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
>> _______________________________________________
>> 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
>
>
>
> --
> 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
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> ------------------------------
>
> Message: 8
> Date: Tue, 5 Nov 2019 10:20:49 +0000 (UTC)
> From: David Kostov <dkca at yahoo.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fw: Problem with SOC
> Message-ID: <1716566827.1738658.1572949250000 at mail.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Guido
> Thank you for your valuable comment. I tried your advises and could get
> the system get converged in the x direction magnetization with following
> options.
>
>
> &SYSTEM
> ??? nat = 6,
> ??? ntyp = 2,
> ??? degauss = 0.12,
> ??? ibrav = 0,
> ??? ecutwfc = 140,
> ??? nbnd=50,
> ??? occupations = 'smearing',
> ??? smearing = 'mp',
> ??? starting_magnetization(1)=0.1,
> ??? starting_magnetization(2)=0.0,
> ??? constrained_magnetization= 'atomic',
> ??? angle1=90,
> ??? angle2=0,
> ??? noncolin= .true.
> ??? lspinorb= .true.
> ?/
>
>
> However I have got to know from previous pw_forum's posts that with such a
> constrained calculation, the constrained energy in the convergence needs
> to be very close to zero. But in my case it is not. (last iteration in the
> vc-relaxed run copied below)
>
> ???? total magnetization?????? =???? 5.77???? 0.00???? 0.00 Bohr mag/cell
> ???? absolute magnetization??? =???? 5.86 Bohr mag/cell
> ???? lambda??????????????????? =?????? 1.00 Ry
>
> ???? iteration # 24???? ecut=?? 140.00 Ry???? beta=0.30
> ???? Davidson diagonalization with overlap
> ???? ethr =? 1.00E-13,? avg # of iterations =? 2.1
> ???? constraint energy (Ryd) =???? 11.31368053
>
> Can you/someone else please let me know whether I can go forward with this
> configuration or it needs to change.
>
> I do not have any idea what to do to reduce constrained energy in this
> system, please advice me.
> Thank youDavid?PhD student
> Okayama University
>
>
>
> On Saturday, November 2, 2019, 6:23:28 a.m. CST, Guido Menichetti
> <menichetti.guido at gmail.com> wrote:
>
> Dear Kostov
> First of all, please add your signature (affiliation/university/position)
> About the difference between SP and SOC calculation:The magnetism in SOC
> calculation in non-collinear so if you give to the code just the magnitude
> of the magnetic moments it could not be enough to reach the right/desired
> magnetic configuration. If you look for a specific magnetic configuration
> you could also try the "constrained magnetization".
> Try to add a guess on the starting angles (of the magnetic moments)
> About the? vc-relax: It could happen if the relaxed structure is far from
> the starting one.
> Are you in the same magnetic configuration?Try the relaxation again.
> HTHBestG.
> Il giorno sab 2 nov 2019 alle ore 03:31 David Kostov <dkca at yahoo.com> ha
> scritto:
>
> I am still waiting for a reply for this issue. Thank you in advance.
>
>
>
>
> ----- Forwarded Message ----- From: David Kostov <dkca at yahoo.com>To:
> Quantum ESPRESSO Users Forum <users at lists.quantum-espresso.org>Sent:
> Wednesday, October 30, 2019, 2:43:25 p.m. CSTSubject: Problem with SOC
> Dear QE community
> I want to study my FM system with and without SOC included. Thus I tried
> geometry optimization, vc-relax, for the two cases.
> In the FM without SOC, I got the following magnetization. In my system,
> there are two magnetic atoms. So I think one atom will have 6.48/2= 3.24
> Bohr mag/cell.
> ? total magnetization?????? =???? 6.37 Bohr mag/cell
> ? absolute magnetization??? =???? 6.48 Bohr mag/cell
>
> However, in the FM+SOC, the magnetization results for the final structure
> in the vc-relax process is zero.
>
> total magnetization?????? =??? -0.00??? -0.00???? 0.00 Bohr
> mag/cellabsolute magnetization??? =???? 0.00 Bohr mag/cell
>
> I am little bit not clear with this situation. Can someone please clarify
> me what this results tells me? in the FM+SOC case ? (is this converging to
> a NM case? I mean since absolute mag=0?)
> But in the input script, I defined in a way the system is FM.
> input in the FM+SOC.................................
> ?&SYSTEM
> ??? nat = 6,
> ??? ntyp = 2,
> ??? degauss = 0.12,
> ??? ibrav = 0,
> ??? ecutwfc = 140,
> ???? nbnd=50,
> ??? occupations = 'smearing',
> ??? smearing = 'mp',
> ??? starting_magnetization(1)=0.1,
> ??? starting_magnetization(2)=0.0,
> ??? noncolin= .true.
> ??? lspinorb=
> .true.............................................................................................
>
>
> The other problem I am facing is when I check the scf calculation with the
> converged final lattice and atomic coordinates (of course with the same
> input SYSTEM data above), the pressure is very high at the end, around
> 40GPa. I m not sure what is wrong with the calculation.
> Thank you in advance
> D.
>
>
>
>
>
>
> _______________________________________________
> 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
>
>
> --
> ***************************************
>
> Guido Menichetti
> Post-Doc researcher in Condensed matter physics
> Istituto Italiano di Tecnologia
> Theory and technology of 2D materials
> Address: Via Morego, 30, 16163 Genova
> Email:? guido.menichetti at iit.it?????????? ?
> guido.menichetti at df.unipi.it???????
> ?? ? ????? ? menichetti.guido at gmail.com
> ****************************************_______________________________________________
> 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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> End of users Digest, Vol 148, Issue 4
> *************************************
>
Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/
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