[QE-users] epsilon.x returns infinity and NAN in epsr and epsi
Anibal Bezerra
anibal.bezerra at unifal-mg.edu.br
Sun Oct 6 19:35:56 CEST 2019
Dear quantum espresso experts,
We are trying to evaluate the dielectric tensor of a 50% Ag 50% Ag alloy
using epsilon.x (eps calculation). We had already relaxed the structure,
calculated scf, nscf, and bands without errors. However, after successfully
ran epsilon.x it keeps returning epsr.dat, epsri.dat files fulled with NaN
and infinity.
We had used options in the nscf calculation nosym = .true.,
noinv = .true. , as well as norm-conserving pseudopotentials for Ag and Au.
Thanks in advance, and looking forward to your answers!!
Anibal Bezerra
Federal University of Alfenas
MInas Gerais
Brasil
Em qua, 2 de out de 2019 às 07:01, <users-request at lists.quantum-espresso.org>
escreveu:
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> 1. Re: visualising vibrations from the results of phonon
> calculations (Nicola Marzari)
> 2. ??? unit of dynamical matrix (=?gb18030?B?yebQ8Q==?=)
> 3. Degauss vlaue (Pooja Vyas)
> 4. ??: Degauss vlaue (Zhou Jianqiang)
> 5. degauss and smearing (Pooja Vyas)
> 6. ??: degauss and smearing (Zhou Jianqiang)
> 7. Re: degauss and smearing (Nicola Marzari)
> 8. ??? unit of dynamical matrix (=?gb18030?B?yebQ8Q==?=)
> 9. Question about Quantum Espresso (Pooja Vyas)
> 10. Re: Question about Quantum Espresso (Giuseppe Mattioli)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 1 Oct 2019 19:39:33 +0200
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> To: y.uemura at uu.nl, Quantum ESPRESSO users Forum
> <users at lists.quantum-espresso.org>, Yohei Uemura
> <yohei.uemura at gmail.com>, "nicola.colonna at psi.ch"
> <nicola.colonna at psi.ch>
> Subject: Re: [QE-users] visualising vibrations from the results of
> phonon calculations
> Message-ID: <cac11aaa-ea1e-f258-a16b-03935e93a7ce at epfl.ch>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
>
>
> Dear Yohei,
>
> Nicola Colonna, here in cc, is a MARVEL researcher at PSI; one of the
> goals is also to help experimental colleagues there - since he is a
> Quantum ESPRESSO expert, you'd be wlelcome to get in touch with him.
>
> Re the visualization of phonons, indeed the materials cloud work tool,
> as suggested, would be the one to use.
>
> nicola
>
>
>
> On 30/09/2019 15:59, Yohei Uemura wrote:
> > Dear users,
> >
> > I'm new for quantum espresso (phonon.x).
> > I calculated the vibrations of CO2 or CH4.
> > I would like to visualise the motion of atoms in CO2 or CH4.
> >
> > As someone discussed before, XCrysDen did not work to show the motions
> > of atoms.("[Pw_forum] Phonon axsf does not move in XCrysden")
> >
> > Does anyone know how to visualise the motions of atoms?
> > I have the output file from dynmat.x.
> >
> > Best regards,
> > Yohei
> > --
> > ================================================
> > Yohei Uemura (Ph.D)
> > Affiliation : Paul Scherrer Institut (PSI),
> > ? ? ? ? ? ? ? ? ? Laboratory for Environmental Chemistry (LUC)
> > Address : OFLB 106 (PSI Ost), PSI, Forschungsstrasse 111,
> > ? ? ? ? ? ? ? ? ?5232 Villigen, Switzerland
> > Phone: +41 (0)5-6310-4571
> >
> > ????
> > ?? : Paul Scherrer Institut (PSI),
> > ? ? ? ? ? Laboratory for Environmental Chemistry (LUC)
> > ?? : OFLB 106 (PSI Ost), PSI, Forschungsstrasse 111,
> > ? ? ? ? ? 5232 Villigen, Switzerland
> > ?? : +41 (0)5-6310-4571
> > ================================================
> >
> > _______________________________________________
> > 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
> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 2 Oct 2019 09:26:00 +0800
> From: "=?gb18030?B?yebQ8Q==?=" <2268083352 at qq.com>
> To: "=?gb18030?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?="
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] ??? unit of dynamical matrix
> Message-ID: <tencent_A70D48A744BC6B4919BAD00D0DC5DC01F90A at qq.com>
> Content-Type: text/plain; charset="gb18030"
>
> Thank you for your kindly reply!
>
>
> Tong Chen
>
> ------------------ ???? ------------------
> ???: "Stefano de Gironcoli"<degironc at sissa.it>;
> ????: 2019?10?1?(???) ??5:59
> ???: "users"<users at lists.quantum-espresso.org>;
>
> ??: Re: [QE-users] unit of dynamical matrix
>
>
>
>
> Ryd/bohr^2
>
> stefano
>
>
>
> On 01/10/19 10:45, ?? wrote:
>
> Dear all,
> What is the unit of the dynamical matrix printed in file *.dyn* ?
>
>
> Thanks,
>
>
> Tong Chen
>
>
> _______________________________________________ Quantum ESPRESSO is
> supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list
> users at lists.quantum-espresso.org
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> ------------------------------
>
> Message: 3
> Date: Wed, 2 Oct 2019 12:13:39 +0530
> From: Pooja Vyas <poojavyas1251995 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Degauss vlaue
> Message-ID:
> <
> CAKPq2FH7n52gObGaw1E-C733PWigq4h34erDeNNjRKMakyv-kA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> What value of degauss should I choose for scf calculation of Aluminium?
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> ------------------------------
>
> Message: 4
> Date: Wed, 2 Oct 2019 07:05:57 +0000
> From: Zhou Jianqiang <jqzhou_hit at hotmail.com>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] ??: Degauss vlaue
> Message-ID:
> <
> TY2PR03MB4237DA76BAB927D097F9FDFAF69C0 at TY2PR03MB4237.apcprd03.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="gb2312"
>
> This is a parameter you need to converge for metal. you need to converge
> both k point grid and smearing temperature.
>
> Cheers,
>
> Sky
>
>
> --------------------------------------------------------------------------------------------------
> Jianqiang (Sky) ZHOU
> European Theoretical Spectroscopy Facility
> Institut des NanoSciences de Paris (INSP)
> Sorbonne Universit? - Case 840 - 4 place Jussieu
> Barre 2232, ?tage 2, pi?ce 11
> 75005 PARIS
> http://etsf.polytechnique.fr/People/Sky<
> https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu
> >
> tel : +33 (0)1 69 33 44 85
> ________________________________
> ???: users <users-bounces at lists.quantum-espresso.org> ?? Pooja Vyas <
> poojavyas1251995 at gmail.com>
> ????: 2019?10?2? 6:43
> ???: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> ??: [QE-users] Degauss vlaue
>
> What value of degauss should I choose for scf calculation of Aluminium?
>
>
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> ------------------------------
>
> Message: 5
> Date: Wed, 2 Oct 2019 12:49:11 +0530
> From: Pooja Vyas <poojavyas1251995 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] degauss and smearing
> Message-ID:
> <CAKPq2FG9A-QmQjby8zF=
> JbWO1y6NbQyRRrOyDLTHEweRYN4a7A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> What does smearing and degauss actually mean? between what values shall I
> choose degauss value for Aluminium? Can I know a range of values?
> -------------- next part --------------
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> ------------------------------
>
> Message: 6
> Date: Wed, 2 Oct 2019 07:42:43 +0000
> From: Zhou Jianqiang <jqzhou_hit at hotmail.com>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] ??: degauss and smearing
> Message-ID:
> <
> TY2PR03MB42371D940E58140826E4BF48F69C0 at TY2PR03MB4237.apcprd03.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="gb2312"
>
> You can google "smearing temperature in metal" for getting more detailed
> information. e.g.,
> http://cmt.dur.ac.uk/sjc/Castep_Lectures2/lecture16.PDF
>
> note that there are serval seaming functions that can be used, so that to
> ask a specific number without choosing a functions is meaningless. e.g.,
> in this work we used 0.005 Hartree Dirac smearing function to converge bulk
> aluminum.
> https://arxiv.org/pdf/1811.12217.pdf
> arXiv:1811.12217v1 [cond-mat.str-el] 29 Nov 2018<
> https://arxiv.org/pdf/1811.12217.pdf>
> 2 FIG. 1. (Left and right panels) Calculated spectral functions (shifted
> along k z as detailed in [45]) and (middle panel) exper- imental ARPES
> image in the L direction. The results of ab initio GW+C calculations are
> without (left panel) and with
> arxiv.org
>
>
> you care calculating a standard testing system, you can find a lot of
> references on bulk aluminum first-principle calculations. You should search
> for them and read them, and compare your results with them.
>
>
> Cheers,
>
> Sky
>
> --------------------------------------------------------------------------------------------------
> Jianqiang (Sky) ZHOU
> European Theoretical Spectroscopy Facility
> Institut des NanoSciences de Paris (INSP)
> Sorbonne Universit? - Case 840 - 4 place Jussieu
> Barre 2232, ?tage 2, pi?ce 11
> 75005 PARIS
> http://etsf.polytechnique.fr/People/Sky<
> https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu
> >
> tel : +33 (0)1 69 33 44 85
> ________________________________
> ???: users <users-bounces at lists.quantum-espresso.org> ?? Pooja Vyas <
> poojavyas1251995 at gmail.com>
> ????: 2019?10?2? 7:19
> ???: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> ??: [QE-users] degauss and smearing
>
> What does smearing and degauss actually mean? between what values shall I
> choose degauss value for Aluminium? Can I know a range of values?
> -------------- next part --------------
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> ------------------------------
>
> Message: 7
> Date: Wed, 2 Oct 2019 10:00:30 +0200
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> Pooja Vyas <poojavyas1251995 at gmail.com>
> Subject: Re: [QE-users] degauss and smearing
> Message-ID: <b713b4d6-681c-318a-b2ac-17f4256bcd06 at epfl.ch>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> On 02/10/2019 09:19, Pooja Vyas wrote:
> > What does smearing and degauss actually mean? between what values shall
> > I choose degauss value for Aluminium? Can I know a range of values?
> >
>
>
> Dear Pooja,
>
> you can also read a tutorial on smearing here:
>
> http://theossrv1.epfl.ch/Main/ElectronicTemperature
>
> When in doubt, this below would give you our best guess for
> all the different parameters and pseudopotentials for a
> QE PWscf calculation:
>
> https://www.materialscloud.org/work/tools/qeinputgenerator
>
>
> nicola
>
>
>
> > _______________________________________________
> > 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
> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 2 Oct 2019 16:08:36 +0800
> From: "=?gb18030?B?yebQ8Q==?=" <2268083352 at qq.com>
> To: "=?gb18030?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?="
> <users at lists.quantum-espresso.org>, "=?gb18030?B?dXNlcnM=?="
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] ??? unit of dynamical matrix
> Message-ID: <tencent_A6D901B214B37725A925979DA18F1833A007 at qq.com>
> Content-Type: text/plain; charset="gb18030"
>
> Thanks for your kindly reply!
>
> Tong Chen
>
>
>
>
> ------------------ ???? ------------------
> ???: "Stefano de Gironcoli"<degironc at sissa.it>;
> ????: 2019?10?1?(???) ??5:59
> ???: "users"<users at lists.quantum-espresso.org>;
> ??: Re: [QE-users] unit of dynamical matrix
>
>
>
>
> Ryd/bohr^2
>
> stefano
>
>
>
> On 01/10/19 10:45, ?? wrote:
>
> Dear all,
> What is the unit of the dynamical matrix printed in file *.dyn* ?
>
>
> Thanks,
>
>
> Tong Chen
>
>
> _______________________________________________ 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: 9
> Date: Wed, 2 Oct 2019 14:00:42 +0530
> From: Pooja Vyas <poojavyas1251995 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Question about Quantum Espresso
> Message-ID:
> <CAKPq2FH8LPbXpB0jYBcjeWryvHu=
> VREp8tShHQ7NPs8gp_QQbQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Can I get a documentation of the physical meaning (what is the physics
> behind them) of all the parameters used in Quantum Espresso input file such
> as k-points and all. Also can i get documentation on how QE and also DFT
> actually works? actually want to know the physics behind it. what are the
> roles of each parameters of QE input files?
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>
> Message: 10
> Date: Wed, 02 Oct 2019 11:07:25 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Question about Quantum Espresso
> Message-ID:
> <
> 20191002110725.Horde.IbFnp-LI6bQ0nCMFjHVXMun at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> Dear Pooja Vyas
> You should first ask your supervisor. If you have no supervisor, then
> I'm afraid you should start reading a) a solid-state physics book
> (Ashcroft-Mermin may be a good starting point) and b) a DFT book
> (among many, Parr-Yang, Dreizler-Gross, ...). There are a lot of QE
> tutorials, but they require at least a good understanding of the
> underlying physics.
> HTH
> Giuseppe
>
> Pooja Vyas <poojavyas1251995 at gmail.com> ha scritto:
>
> > Can I get a documentation of the physical meaning (what is the physics
> > behind them) of all the parameters used in Quantum Espresso input file
> such
> > as k-points and all. Also can i get documentation on how QE and also DFT
> > actually works? actually want to know the physics behind it. what are the
> > roles of each parameters of QE input files?
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
> ------------------------------
>
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