[QE-users] users Digest, Vol 163, Issue 22
taoufik espresso
tawf.espresso at gmail.com
Tue Feb 23 12:54:37 CET 2021
Dear Prof. Baroni and Cyrille,
Thank you for reply
My aim is to calculate spin constant parameters myself (not all of them are
determined by DFTB) using QE. I am studying magnetic systems using both
semi-empirical as Cyrille said and QE code (HSE06). I would like to compute
them using QE that the comparison makes more sense.
Best regards
Toufik
Le mar. 23 févr. 2021 à 12:01, <users-request at lists.quantum-espresso.org> a
écrit :
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> Today's Topics:
>
> 1. spin constant (taoufik espresso)
> 2. Re: spin constant (Stefano Baroni)
> 3. Re: spin constant (BARRETEAU Cyrille)
> 4. using charge density from file or not ; bad behavior
> (Sergey Lisenkov)
> 5. Adsorption energy between charged slab + anion (Nam Tran)
> 6. Re: Adsorption energy between charged slab + anion
> (Stefano Baroni)
> 7. Re: Adsorption energy between charged slab + anion
> (Giuseppe Mattioli)
> 8. Re: Adsorption energy between charged slab + anion (Nam Tran)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 22 Feb 2021 12:31:43 +0100
> From: taoufik espresso <tawf.espresso at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] spin constant
> Message-ID:
> <CAE=uh3QqXoZRUxb1dhPoXnnaUU_FESY1S_BNSgKSY=
> P5Fx5GAg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> Sorry for posting again
>
> I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd,
> Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from
> Phys.Chem.Chem.Phys., 2001,3, 5109.
> Wll'=1/2(Elup/nl'up - Eldown/nl'down)
> Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic
> occupation number
>
> My question is how to calculate the KS-eigenvalues for every orbital (s p
> d) and their occupation numbers?
>
> Thank you
> Toufik
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> ------------------------------
>
> Message: 2
> Date: Mon, 22 Feb 2021 13:00:22 +0100
> From: Stefano Baroni <baroni at sissa.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] spin constant
> Message-ID: <0F9F5ED4-7014-418C-A119-8958DB78EFB4 at sissa.it>
> Content-Type: text/plain; charset=us-ascii
>
> Sorry for giving the same reply. If you had taken the time to try to write
> down what you are requesting, as I suggested, you would have noticed that
> Eq. (2.7) of the cited reference refers to atomic parameters, which can be
> computed using any atomic codes. This has little to do with Quantum
> ESPRESSO (or with any plane-wave code, for that matter), other than for the
> fact that one such code is actually distributed with QE. If you want to get
> any specific answer, please ask specific questions referring to the use of
> a specific code. SB
>
> > On 22 Feb 2021, at 12:31, taoufik espresso <tawf.espresso at gmail.com>
> wrote:
> >
> > Dear all,
> >
> > Sorry for posting again
> >
> > I want to calculate the spin constant coupling for an atom (Wss, Wsp,
> Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from
> Phys.Chem.Chem.Phys., 2001,3, 5109.
> > Wll'=1/2(Elup/nl'up - Eldown/nl'down)
> > Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic
> occupation number
> >
> > My question is how to calculate the KS-eigenvalues for every orbital (s
> p d) and their occupation numbers?
> >
> > Thank you
> > Toufik
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 22 Feb 2021 14:42:59 +0000
> From: BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] spin constant
> Message-ID:
> <6E80B49CBC3D9F4694B510228B88EE3C881BA820 at e-exdage-a1.extra.cea.fr
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Toufik
> The derivation you refer to is specific to the semi-empirical approach
> used by DFTB and does not really make sense in the context of QE.
>
> I guess these spin constant coupling "parameters" have been determined for
> each atom in DFTB and are then used to model magnetic materials.
>
> good luck
> Cyrille
>
> ========================
> Cyrille Barreteau
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
> email: cyrille.barreteau at cea.fr
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
> ________________________________
> De : users [users-bounces at lists.quantum-espresso.org] de la part de
> taoufik espresso [tawf.espresso at gmail.com]
> Envoy? : lundi 22 f?vrier 2021 12:31
> ? : users at lists.quantum-espresso.org
> Objet : [QE-users] spin constant
>
> Dear all,
>
> Sorry for posting again
>
> I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd,
> Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from
> Phys.Chem.Chem.Phys., 2001,3, 5109.
> Wll'=1/2(Elup/nl'up - Eldown/nl'down)
> Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic
> occupation number
>
> My question is how to calculate the KS-eigenvalues for every orbital (s p
> d) and their occupation numbers?
>
> Thank you
> Toufik
> -------------- next part --------------
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> http://lists.quantum-espresso.org/pipermail/users/attachments/20210222/71161a04/attachment-0001.html
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>
> ------------------------------
>
> Message: 4
> Date: Tue, 23 Feb 2021 02:26:36 +0300
> From: Sergey Lisenkov <proffess at yandex.ru>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] using charge density from file or not ; bad
> behavior
> Message-ID: <516631614035992 at mail.yandex.ru>
> Content-Type: text/plain; charset="us-ascii"
>
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> ------------------------------
>
> Message: 5
> Date: Tue, 23 Feb 2021 06:03:51 +0000
> From: Nam Tran <vnt981 at uowmail.edu.au>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Adsorption energy between charged slab + anion
> Message-ID:
> <
> SY2PR01MB2732BB8DC0F832BB571273D8A2809 at SY2PR01MB2732.ausprd01.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear QE users,
>
> I would like to calculate the adsorption energy of a negative anion NO3-
> with a positive slab (The total system is neutral). I cannot use the
> convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the
> charge compensation when calculating the energy of charged slab and charge
> adsorbate.
>
> As the total system (slab+anion) is neutral, I wonder if it is possible to
> just move the molecule far away from the slab (make sure that vacuum in
> z-direction is large enough), and calculate the energy difference i.e., one
> of them the molecule is far away from the surface and in the other one the
> molecule adsorbed on the surface.
>
>
> Best regards
> Nam
>
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> ------------------------------
>
> Message: 6
> Date: Tue, 23 Feb 2021 08:27:26 +0100
> From: Stefano Baroni <baroni at sissa.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Adsorption energy between charged slab + anion
> Message-ID: <550B1563-E779-48F4-B430-5E4D653420C9 at sissa.it>
> Content-Type: text/plain; charset="utf-8"
>
> If the anion stays charged, which is an issue by itself in DFT, the
> distance will never be large enough, because the slab will generate a
> macroscopic electric field. sb
>
> ___
> Stefano Baroni, Trieste -- http://stefano.baroni.me
>
> > On 23 Feb 2021, at 07:05, Nam Tran <vnt981 at uowmail.edu.au> wrote:
> >
> > ?
> > Dear QE users,
> >
> > I would like to calculate the adsorption energy of a negative anion NO3-
> with a positive slab (The total system is neutral). I cannot use the
> convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the
> charge compensation when calculating the energy of charged slab and charge
> adsorbate.
> >
> > As the total system (slab+anion) is neutral, I wonder if it is possible
> to just move the molecule far away from the slab (make sure that vacuum in
> z-direction is large enough), and calculate the energy difference i.e., one
> of them the molecule is far away from the surface and in the other one the
> molecule adsorbed on the surface.
> >
> >
> > Best regards
> > Nam
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> -------------- next part --------------
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> ------------------------------
>
> Message: 7
> Date: Tue, 23 Feb 2021 10:21:48 +0100
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Adsorption energy between charged slab + anion
> Message-ID:
> <
> 20210223102148.Horde.NSrLbLokD8pUzsIF8frMBtn at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> Dear Nam
> If you forget the DFT problem of unbound electrons in anions (which is
> not a chemical or physical problem) and think about the chemistry,
> there is no real process that ends with a nitrate anion in gas phase,
> AFAIK. Desorption may rather involve a neutral NO2 molecule, depending
> on the surface redox chemistry. Of course release of anions in
> solution is possible, but you should simulate a (proper or implicit)
> solvation environment.
> HTH
> Giuseppe
>
> Quoting Stefano Baroni <baroni at sissa.it>:
>
> > If the anion stays charged, which is an issue by itself in DFT, the
> > distance will never be large enough, because the slab will generate
> > a macroscopic electric field. sb
> >
> > ___
> > Stefano Baroni, Trieste -- http://stefano.baroni.me
> >
> >> On 23 Feb 2021, at 07:05, Nam Tran <vnt981 at uowmail.edu.au> wrote:
> >>
> >> ?
> >> Dear QE users,
> >>
> >> I would like to calculate the adsorption energy of a negative anion
> >> NO3- with a positive slab (The total system is neutral). I cannot
> >> use the convention formula Eds = E(slab+anion) - E(slab) - E(anion)
> >> because of the charge compensation when calculating the energy of
> >> charged slab and charge adsorbate.
> >>
> >> As the total system (slab+anion) is neutral, I wonder if it is
> >> possible to just move the molecule far away from the slab (make
> >> sure that vacuum in z-direction is large enough), and calculate the
> >> energy difference i.e., one of them the molecule is far away from
> >> the surface and in the other one the molecule adsorbed on the
> >> surface.
> >>
> >>
> >> Best regards
> >> Nam
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> 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>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Tue, 23 Feb 2021 10:03:48 +0000
> From: Nam Tran <vnt981 at uowmail.edu.au>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Adsorption energy between charged slab + anion
> Message-ID: <F1019ABB-6C59-4AA4-BEDB-A0AE0E1C318A at uowmail.edu.au>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Giuseppe and Stefano,
>
> Thank you so much for your reply.
> I guess I have to rephrase my problem and think about it in a different
> way.
>
> Best regards
> Nam
>
>
> > On Feb 23, 2021, at 8:22 PM, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
> >
> > ?
> > Dear Nam
> > If you forget the DFT problem of unbound electrons in anions (which is
> not a chemical or physical problem) and think about the chemistry, there is
> no real process that ends with a nitrate anion in gas phase, AFAIK.
> Desorption may rather involve a neutral NO2 molecule, depending on the
> surface redox chemistry. Of course release of anions in solution is
> possible, but you should simulate a (proper or implicit) solvation
> environment.
> > HTH
> > Giuseppe
> >
> > Quoting Stefano Baroni <baroni at sissa.it>:
> >
> >> If the anion stays charged, which is an issue by itself in DFT, the
> distance will never be large enough, because the slab will generate a
> macroscopic electric field. sb
> >>
> >> ___
> >> Stefano Baroni, Trieste -- http://stefano.baroni.me
> >>
> >>>> On 23 Feb 2021, at 07:05, Nam Tran <vnt981 at uowmail.edu.au> wrote:
> >>>
> >>> ?
> >>> Dear QE users,
> >>>
> >>> I would like to calculate the adsorption energy of a negative anion
> NO3- with a positive slab (The total system is neutral). I cannot use the
> convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the
> charge compensation when calculating the energy of charged slab and charge
> adsorbate.
> >>>
> >>> As the total system (slab+anion) is neutral, I wonder if it is
> possible to just move the molecule far away from the slab (make sure that
> vacuum in z-direction is large enough), and calculate the energy difference
> i.e., one of them the molecule is far away from the surface and in the
> other one the molecule adsorbed on the surface.
> >>>
> >>>
> >>> Best regards
> >>> Nam
> >>>
> >>> _______________________________________________
> >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >>> users mailing list users at lists.quantum-espresso.org
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > 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>
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
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>
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> ------------------------------
>
> End of users Digest, Vol 163, Issue 22
> **************************************
>
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