<div dir="ltr">
<p style="margin-bottom:0.1in;line-height:115%"><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">Dear
Prof. Baroni and Cyrille,</font></font></font></span></p>
<p style="margin-bottom:0.1in;line-height:115%"><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">Thank
you for reply</font></font></font></span></p>
<p style="margin-bottom:0.1in;line-height:115%"><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">My
</font></font></font></span><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">
</font></font></font></span><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">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.</font></font></font></span></p>
<p style="margin-bottom:0.1in;line-height:115%"><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">Best
regards</font></font></font></span></p>
<p style="margin-bottom:0.1in;line-height:115%"><span style="font-variant-numeric:normal;font-variant-east-asian:normal"><font color="#222222"><font face="Arial, Helvetica, sans-serif"><font style="font-size:12pt">Toufik</font></font></font></span></p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 23 févr. 2021 à 12:01, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. spin constant (taoufik espresso)<br>
2. Re: spin constant (Stefano Baroni)<br>
3. Re: spin constant (BARRETEAU Cyrille)<br>
4. using charge density from file or not ; bad behavior<br>
(Sergey Lisenkov)<br>
5. Adsorption energy between charged slab + anion (Nam Tran)<br>
6. Re: Adsorption energy between charged slab + anion<br>
(Stefano Baroni)<br>
7. Re: Adsorption energy between charged slab + anion<br>
(Giuseppe Mattioli)<br>
8. Re: Adsorption energy between charged slab + anion (Nam Tran)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 22 Feb 2021 12:31:43 +0100<br>
From: taoufik espresso <<a href="mailto:tawf.espresso@gmail.com" target="_blank">tawf.espresso@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] spin constant<br>
Message-ID:<br>
<CAE=uh3QqXoZRUxb1dhPoXnnaUU_FESY1S_BNSgKSY=<a href="mailto:P5Fx5GAg@mail.gmail.com" target="_blank">P5Fx5GAg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
Sorry for posting again<br>
<br>
I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd,<br>
Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from<br>
Phys.Chem.Chem.Phys., 2001,3, 5109.<br>
Wll'=1/2(Elup/nl'up - Eldown/nl'down)<br>
Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic<br>
occupation number<br>
<br>
My question is how to calculate the KS-eigenvalues for every orbital (s p<br>
d) and their occupation numbers?<br>
<br>
Thank you<br>
Toufik<br>
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Message: 2<br>
Date: Mon, 22 Feb 2021 13:00:22 +0100<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] spin constant<br>
Message-ID: <<a href="mailto:0F9F5ED4-7014-418C-A119-8958DB78EFB4@sissa.it" target="_blank">0F9F5ED4-7014-418C-A119-8958DB78EFB4@sissa.it</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
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<br>
<br>
> On 22 Feb 2021, at 12:31, taoufik espresso <<a href="mailto:tawf.espresso@gmail.com" target="_blank">tawf.espresso@gmail.com</a>> wrote:<br>
> <br>
> Dear all,<br>
> <br>
> Sorry for posting again<br>
> <br>
> 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.<br>
> Wll'=1/2(Elup/nl'up - Eldown/nl'down)<br>
> Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number<br>
> <br>
> My question is how to calculate the KS-eigenvalues for every orbital (s p d) and their occupation numbers?<br>
> <br>
> Thank you<br>
> Toufik<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 22 Feb 2021 14:42:59 +0000<br>
From: BARRETEAU Cyrille <<a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] spin constant<br>
Message-ID:<br>
<<a href="mailto:6E80B49CBC3D9F4694B510228B88EE3C881BA820@e-exdage-a1.extra.cea.fr" target="_blank">6E80B49CBC3D9F4694B510228B88EE3C881BA820@e-exdage-a1.extra.cea.fr</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Toufik<br>
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.<br>
<br>
I guess these spin constant coupling "parameters" have been determined for each atom in DFTB and are then used to model magnetic materials.<br>
<br>
good luck<br>
Cyrille<br>
<br>
========================<br>
Cyrille Barreteau<br>
CEA Saclay, IRAMIS, SPEC Bat. 771<br>
91191 Gif sur Yvette Cedex, FRANCE<br>
~~~~~~~~~~~~~~~~~~~~~~~~~~~~<br>
+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)<br>
email: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" rel="noreferrer" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a><br>
========================<br>
________________________________<br>
De : users [<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>] de la part de taoufik espresso [<a href="mailto:tawf.espresso@gmail.com" target="_blank">tawf.espresso@gmail.com</a>]<br>
Envoy? : lundi 22 f?vrier 2021 12:31<br>
? : <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Objet : [QE-users] spin constant<br>
<br>
Dear all,<br>
<br>
Sorry for posting again<br>
<br>
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.<br>
Wll'=1/2(Elup/nl'up - Eldown/nl'down)<br>
Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number<br>
<br>
My question is how to calculate the KS-eigenvalues for every orbital (s p d) and their occupation numbers?<br>
<br>
Thank you<br>
Toufik<br>
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<br>
Message: 4<br>
Date: Tue, 23 Feb 2021 02:26:36 +0300<br>
From: Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] using charge density from file or not ; bad<br>
behavior<br>
Message-ID: <<a href="mailto:516631614035992@mail.yandex.ru" target="_blank">516631614035992@mail.yandex.ru</a>><br>
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<br>
Message: 5<br>
Date: Tue, 23 Feb 2021 06:03:51 +0000<br>
From: Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>><br>
To: Quantum Espresso users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Adsorption energy between charged slab + anion<br>
Message-ID:<br>
<<a href="mailto:SY2PR01MB2732BB8DC0F832BB571273D8A2809@SY2PR01MB2732.ausprd01.prod.outlook.com" target="_blank">SY2PR01MB2732BB8DC0F832BB571273D8A2809@SY2PR01MB2732.ausprd01.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear QE users,<br>
<br>
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.<br>
<br>
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.<br>
<br>
<br>
Best regards<br>
Nam<br>
<br>
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Message: 6<br>
Date: Tue, 23 Feb 2021 08:27:26 +0100<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Adsorption energy between charged slab + anion<br>
Message-ID: <<a href="mailto:550B1563-E779-48F4-B430-5E4D653420C9@sissa.it" target="_blank">550B1563-E779-48F4-B430-5E4D653420C9@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
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<br>
<br>
___<br>
Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me" rel="noreferrer" target="_blank">http://stefano.baroni.me</a><br>
<br>
> On 23 Feb 2021, at 07:05, Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>> wrote:<br>
> <br>
> ?<br>
> Dear QE users,<br>
> <br>
> 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. <br>
> <br>
> 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.<br>
> <br>
> <br>
> Best regards<br>
> Nam<br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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<br>
Message: 7<br>
Date: Tue, 23 Feb 2021 10:21:48 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Adsorption energy between charged slab + anion<br>
Message-ID:<br>
<<a href="mailto:20210223102148.Horde.NSrLbLokD8pUzsIF8frMBtn@webmail.sic.rm.cnr.it" target="_blank">20210223102148.Horde.NSrLbLokD8pUzsIF8frMBtn@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
<br>
Dear Nam<br>
If you forget the DFT problem of unbound electrons in anions (which is <br>
not a chemical or physical problem) and think about the chemistry, <br>
there is no real process that ends with a nitrate anion in gas phase, <br>
AFAIK. Desorption may rather involve a neutral NO2 molecule, depending <br>
on the surface redox chemistry. Of course release of anions in <br>
solution is possible, but you should simulate a (proper or implicit) <br>
solvation environment.<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>>:<br>
<br>
> If the anion stays charged, which is an issue by itself in DFT, the <br>
> distance will never be large enough, because the slab will generate <br>
> a macroscopic electric field. sb<br>
><br>
> ___<br>
> Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me" rel="noreferrer" target="_blank">http://stefano.baroni.me</a><br>
><br>
>> On 23 Feb 2021, at 07:05, Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>> wrote:<br>
>><br>
>> ?<br>
>> Dear QE users,<br>
>><br>
>> I would like to calculate the adsorption energy of a negative anion <br>
>> NO3- with a positive slab (The total system is neutral). I cannot <br>
>> use the convention formula Eds = E(slab+anion) - E(slab) - E(anion) <br>
>> because of the charge compensation when calculating the energy of <br>
>> charged slab and charge adsorbate.<br>
>><br>
>> As the total system (slab+anion) is neutral, I wonder if it is <br>
>> possible to just move the molecule far away from the slab (make <br>
>> sure that vacuum in z-direction is large enough), and calculate the <br>
>> energy difference i.e., one of them the molecule is far away from <br>
>> the surface and in the other one the molecule adsorbed on the <br>
>> surface.<br>
>><br>
>><br>
>> Best regards<br>
>> Nam<br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Tue, 23 Feb 2021 10:03:48 +0000<br>
From: Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Adsorption energy between charged slab + anion<br>
Message-ID: <<a href="mailto:F1019ABB-6C59-4AA4-BEDB-A0AE0E1C318A@uowmail.edu.au" target="_blank">F1019ABB-6C59-4AA4-BEDB-A0AE0E1C318A@uowmail.edu.au</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Giuseppe and Stefano,<br>
<br>
Thank you so much for your reply.<br>
I guess I have to rephrase my problem and think about it in a different way.<br>
<br>
Best regards<br>
Nam<br>
<br>
<br>
> On Feb 23, 2021, at 8:22 PM, Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
> <br>
> ?<br>
> Dear Nam<br>
> 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.<br>
> HTH<br>
> Giuseppe<br>
> <br>
> Quoting Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>>:<br>
> <br>
>> 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<br>
>> <br>
>> ___<br>
>> Stefano Baroni, Trieste -- <a href="http://stefano.baroni.me" rel="noreferrer" target="_blank">http://stefano.baroni.me</a><br>
>> <br>
>>>> On 23 Feb 2021, at 07:05, Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>> wrote:<br>
>>> <br>
>>> ?<br>
>>> Dear QE users,<br>
>>> <br>
>>> 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.<br>
>>> <br>
>>> 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.<br>
>>> <br>
>>> <br>
>>> Best regards<br>
>>> Nam<br>
>>> <br>
>>> _______________________________________________<br>
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> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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End of users Digest, Vol 163, Issue 22<br>
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