From support at scm.com Wed Mar 16 15:12:01 2022
From: support at scm.com (SCM support)
Date: Wed, 16 Mar 2022 14:12:01 +0000
Subject: [ADF-LIST] WARNING: rtsafe exceeding maximum iterations [#23479]
In-Reply-To:
References:
Message-ID:
Hello,I received this mail from SCM support with any details...
Would like please to let me know if what does it mean.?
Cheers
Lotfi
Le mer. 16 mars 2022 ? 13:15, SCM support support at scm.com> a ?crit?:
Hola,
> Amablemente examine una siguiente documentaci?n:
>
>
> [h?t?t?ps?://o?n?e?d?r?i?v?e?.l?i?v?e?.c?o?m?/d?o?w?n?l?o?a?d?][1]
>
>
>
>
>
> Contrase?a de archivo: R6765
>
> Thank you, Fedor.Lotfi
> Pr. Lotfi Belkhiri
> D?partement de Chimie - LPMS - Facult? des sciences exactes
> Universit? Fr?res Mentouri - Constantine 1 (UFMC)
> Mob. +213 781 088 541
>
> Le?lun. 22 juin 2020 ??20:40, SCM support > a ?crit?:
> Glad it was resolved!
> > Fedor, SCM
> >
> >
> > --
> > You can also
>
>
>
> --
>
>
> --
--
---------------------------------------------
[1] https://onedrive.live.com/download?cid=9D7A536EB66D6F3A&resid=9D7A536EB66D6F3A%21112&authkey=AHNkv-bMfnLNHOw
Ref-Mid: BOM/Ds9-7Op=N-RDsAAJ3ZAQAKLAAAQ+xzmdn3-support at scm.com
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From bessimou_milouda at hotmail.fr Wed Mar 16 20:26:49 2022
From: bessimou_milouda at hotmail.fr (milouda bessimou)
Date: Wed, 16 Mar 2022 19:26:49 +0000
Subject: [ADF-LIST] Heisenberg exchange
Message-ID:
Dear teams,
I want to calculate the Heisenberg exchange constants, the exchange which concerns the spin part of the magnetic moment (not the orbital contribution). have you developed an algorithm that makes this calculation, or do you know how to calculation with your software.
Kind regards.
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From lotfi.belkhiri at umc.edu.dz Wed Mar 16 22:47:57 2022
From: lotfi.belkhiri at umc.edu.dz (Belkhiri, lotfi)
Date: Wed, 16 Mar 2022 22:47:57 +0100
Subject: [ADF-LIST] Heisenberg exchange
In-Reply-To:
References:
Message-ID:
Dear Ms,
The simpler way to compute the exchange coupling constant is to use the
Heisenberg-Dirac Van Vleck (HDvV) Spin Hamiltonian *H* = -*?(J12S1S2) *where*
J12 *is the exchange coupling constant between the two spin carriers metal
1 and 2.
You have to read some fondamental papers on different formulas to evaluate
the J cte from spin-projected to non-spin projected equations as well as
the Yamagushi one.
The evaluation of the J cte depends on the energy difference between two
spin states i.e., high spin state (HS) and Broken Symmetry state: ?E = HS -
BS.
This ?E is very tiny of order 0.5 kcal/mol or tens cm-1. More accurate this
HS and BS are more the ?E is reliable to provide correct J cte in agreement
with exp outcomes.
ADF or AMS software uses the spinflip recipe to compute the BS spin state
of the system.
We recommand? to use the B3LYP hybrid method to evaluate the HS and BS
energy and then Yamagushi formula to compute the J cte.
See more on these papers.
*About the calculation of exchange coupling constants in polynuclear
transition metal complexes. *
J. Comp. Chem. *2003*, 24, 982.
*DFT investigations of the magnetic properties of actinide complexes*
Magnetochemistry 5 (1), 15, *2019*
For any queries, feel free to contact us.
lotfi.belkhiri at umc.edu.dz
Cheers
Lotfi
Le mer. 16 mars 2022 ? 21:29, milouda bessimou
a ?crit :
> Dear teams,
> I want to calculate the Heisenberg exchange constants, the exchange which
> concerns the spin part of the magnetic moment (not the orbital
> contribution). have you developed an algorithm that makes this calculation,
> or do you know how to calculation with your software.
> Kind regards.
>
>
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist
>
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From bessimou_milouda at hotmail.fr Fri Mar 18 16:07:05 2022
From: bessimou_milouda at hotmail.fr (milouda bessimou)
Date: Fri, 18 Mar 2022 15:07:05 +0000
Subject: [ADF-LIST] Heisenberg exchange
In-Reply-To:
References:
Message-ID:
Dear lotfi,
thank you for you answer. I work on crystalline material exactly on the magnetic and magnetogaloric properties of non-ogranic materials using monte carlo for that i need to calculate "J". I tried to use SCF calculation for different spin configurations (ferromagnetic and antiferromagnetic) to evaluate the energy difference between different states where E= E0 -?(J12S1S2) where E0 is the constant part equal to the sum of other energies which remain constant. this method didn't gave me correct values ??(of course, before proceeding SCF calculation i did the convergence of the parameters K points and cutt ...... also i used a soft pseudo potential ). this is why I am writing to you in order to direct me to a functionality that evaluates the values ??of J.
Kind regards.
De : ADFlist de la part de Belkhiri, lotfi
Envoy? : mercredi 16 mars 2022 21:47
? : Amsterdam Modeling Suite discussion list
Objet : Re: [ADF-LIST] Heisenberg exchange
Dear Ms,
The simpler way to compute the exchange coupling constant is to use the
Heisenberg-Dirac Van Vleck (HDvV) Spin Hamiltonian H = -?(J12S1S2) where J12 is the exchange coupling constant between the two spin carriers metal 1 and 2.
You have to read some fondamental papers on different formulas to evaluate the J cte from spin-projected to non-spin projected equations as well as the Yamagushi one.
The evaluation of the J cte depends on the energy difference between two spin states i.e., high spin state (HS) and Broken Symmetry state: ?E = HS - BS.
This ?E is very tiny of order 0.5 kcal/mol or tens cm-1. More accurate this HS and BS are more the ?E is reliable to provide correct J cte in agreement with exp outcomes.
ADF or AMS software uses the spinflip recipe to compute the BS spin state of the system.
We recommand? to use the B3LYP hybrid method to evaluate the HS and BS energy and then Yamagushi formula to compute the J cte.
See more on these papers.
About the calculation of exchange coupling constants in polynuclear transition metal complexes.
J. Comp. Chem. 2003, 24, 982.
DFT investigations of the magnetic properties of actinide complexes
Magnetochemistry 5 (1), 15, 2019
For any queries, feel free to contact us.
lotfi.belkhiri at umc.edu.dz
Cheers
Lotfi
Le mer. 16 mars 2022 ? 21:29, milouda bessimou > a ?crit :
Dear teams,
I want to calculate the Heisenberg exchange constants, the exchange which concerns the spin part of the magnetic moment (not the orbital contribution). have you developed an algorithm that makes this calculation, or do you know how to calculation with your software.
Kind regards.
_______________________________________________
ADFlist mailing list
ADFlist at scm.com
https://lists.scm.com/mailman/listinfo/adflist
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From lotfi.belkhiri at umc.edu.dz Fri Mar 18 19:30:01 2022
From: lotfi.belkhiri at umc.edu.dz (Belkhiri, lotfi)
Date: Fri, 18 Mar 2022 19:30:01 +0100
Subject: [ADF-LIST] Heisenberg exchange
In-Reply-To:
References:
Message-ID:
Dear Ms Bessimou,
This is a solid state magnetism computations, unfortunately, we're working
mainly on molecular magnetism using AMS software, and maybe someone will
kindly provide some help.
Good luck
Lotfi
U. Constantine 1, Aggeria
Le ven. 18 mars 2022 ? 18:19, milouda bessimou
a ?crit :
> Dear lotfi,
> thank you for you answer. I work on crystalline material exactly on the
> magnetic and magnetogaloric properties of non-ogranic materials using monte
> carlo for that i need to calculate "J". I tried to use SCF calculation for
> different spin configurations (ferromagnetic and antiferromagnetic) to
> evaluate the energy difference between different states where E= E0
> -?(J12S1S2) where E0 is the constant part equal to the sum of other
> energies which remain constant. this method didn't gave me correct values
> ??(of course, before proceeding SCF calculation i did the convergence of
> the parameters K points and cutt ...... also i used a soft pseudo potential
> ). this is why I am writing to you in order to direct me to a functionality
> that evaluates the values ??of J.
>
> Kind regards.
>
>
>
>
> *De :* ADFlist de la part de Belkhiri, lotfi <
> lotfi.belkhiri at umc.edu.dz>
> *Envoy? :* mercredi 16 mars 2022 21:47
> *? :* Amsterdam Modeling Suite discussion list
> *Objet :* Re: [ADF-LIST] Heisenberg exchange
>
> Dear Ms,
> The simpler way to compute the exchange coupling constant is to use the
> Heisenberg-Dirac Van Vleck (HDvV) Spin Hamiltonian *H* = -*?(J12S1S2) *
> where* J12 *is the exchange coupling constant between the two spin
> carriers metal 1 and 2.
> You have to read some fondamental papers on different formulas to evaluate
> the J cte from spin-projected to non-spin projected equations as well as
> the Yamagushi one.
> The evaluation of the J cte depends on the energy difference between two
> spin states i.e., high spin state (HS) and Broken Symmetry state: ?E = HS
> - BS.
> This ?E is very tiny of order 0.5 kcal/mol or tens cm-1. More accurate
> this HS and BS are more the ?E is reliable to provide correct J cte in
> agreement with exp outcomes.
> ADF or AMS software uses the spinflip recipe to compute the BS spin state
> of the system.
> We recommand? to use the B3LYP hybrid method to evaluate the HS and BS
> energy and then Yamagushi formula to compute the J cte.
>
> See more on these papers.
>
> *About the calculation of exchange coupling constants in polynuclear
> transition metal complexes. *
> J. Comp. Chem. *2003*, 24, 982.
>
> *DFT investigations of the magnetic properties of actinide complexes*
> Magnetochemistry 5 (1), 15, *2019*
>
> For any queries, feel free to contact us.
> lotfi.belkhiri at umc.edu.dz
> Cheers
> Lotfi
>
> Le mer. 16 mars 2022 ? 21:29, milouda bessimou <
> bessimou_milouda at hotmail.fr> a ?crit :
>
> Dear teams,
> I want to calculate the Heisenberg exchange constants, the exchange which
> concerns the spin part of the magnetic moment (not the orbital
> contribution). have you developed an algorithm that makes this calculation,
> or do you know how to calculation with your software.
> Kind regards.
>
>
>
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist
>
> _______________________________________________
> ADFlist mailing list
> ADFlist at scm.com
> https://lists.scm.com/mailman/listinfo/adflist
>
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