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, <[email protected]> a écrit : > Send users mailing list submissions to > [email protected] > > 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 > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <[email protected]> > To: [email protected] > Subject: [QE-users] spin constant > Message-ID: > <CAE=uh3QqXoZRUxb1dhPoXnnaUU_FESY1S_BNSgKSY= > [email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210222/1f332b5c/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Mon, 22 Feb 2021 13:00:22 +0100 > From: Stefano Baroni <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] spin constant > Message-ID: <[email protected]> > 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 <[email protected]> > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > ------------------------------ > > Message: 3 > Date: Mon, 22 Feb 2021 14:42:59 +0000 > From: BARRETEAU Cyrille <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] spin constant > Message-ID: > <6e80b49cbc3d9f4694b510228b88ee3c881ba...@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: [email protected] > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ======================== > ________________________________ > De : users [[email protected]] de la part de > taoufik espresso [[email protected]] > Envoy? : lundi 22 f?vrier 2021 12:31 > ? : [email protected] > 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 -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210222/71161a04/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Tue, 23 Feb 2021 02:26:36 +0300 > From: Sergey Lisenkov <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] using charge density from file or not ; bad > behavior > Message-ID: <[email protected]> > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210223/aff03537/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Tue, 23 Feb 2021 06:03:51 +0000 > From: Nam Tran <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] Adsorption energy between charged slab + anion > Message-ID: > < > sy2pr01mb2732bb8dc0f832bb571273d8a2...@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 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210223/ff8e8c6d/attachment-0001.html > > > > ------------------------------ > > Message: 6 > Date: Tue, 23 Feb 2021 08:27:26 +0100 > From: Stefano Baroni <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Adsorption energy between charged slab + anion > Message-ID: <[email protected]> > 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 <[email protected]> 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210223/0821446a/attachment-0001.html > > > > ------------------------------ > > Message: 7 > Date: Tue, 23 Feb 2021 10:21:48 +0100 > From: Giuseppe Mattioli <[email protected]> > To: [email protected] > Subject: Re: [QE-users] Adsorption energy between charged slab + anion > Message-ID: > < > 20210223102148.horde.nsrlblokd8puzsif8frm...@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 <[email protected]>: > > > 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 <[email protected]> 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 [email protected] > >> 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: <[email protected]> > > > > ------------------------------ > > Message: 8 > Date: Tue, 23 Feb 2021 10:03:48 +0000 > From: Nam Tran <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Adsorption energy between charged slab + anion > Message-ID: <[email protected]> > 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 < > [email protected]> 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 <[email protected]>: > > > >> 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 <[email protected]> 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 [email protected] > >>> 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: <[email protected]> > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 163, Issue 22 > ************************************** >
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