Re: [QE-users] Binding energy and interatomic force constant
Dear Prof. Baroni, Hi. Thank you so much for your detailed clarification. Best regards, Mahmoud Payami - Original Message - From: Stefano Baroni (bar...@sissa.it) Date: 07/01/1403 21:53 To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] Binding energy and interatomic force constant Here, I beg to differ. The binding is defined as the energy necessary to bring all the atoms from their equilibrium position (Δx=0) to an infinite distance from each other (Δx=\infty). In any harmonic model, evidently, this energy would be infinite. The problem is, the harmonic model, within which interatomic force constants are defined, is only meaningful in the neighbourhood of the equilibrium position and does not say anything about the forces acting on atoms far from it. Hope this clarifies a bit. Stefano B On 26 Mar 2024, at 18:51, Mpayami via users wrote: Dear Krishnendu, Hi. I add a few words to Prof. Stefano Baroni's reply: Suppose you have a harmonic spring obeying Hook's law, for which the stored energy is E=K*(Δx)^2/2. Here, K plays the role of interatomic force constant. As you see, just knowing K one can not calculate the stored energy unless on knows the value of Δx. Bests --- Mahmoud Payami NSTRI, AEOI,Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 - Original Message - From: Stefano Baroni (bar...@sissa.it) Date: 06/01/1403 11:41 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] Binding energy and interatomic force constant No. SB ___ Stefano Baroni, Trieste --http://stefano.baroni.me On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Binding energy and interatomic force constant
Here, I beg to differ. The binding is defined as the energy necessary to bring all the atoms from their equilibrium position (Δx=0) to an infinite distance from each other (Δx=\infty). In any harmonic model, evidently, this energy would be infinite. The problem is, the harmonic model, within which interatomic force constants are defined, is only meaningful in the neighbourhood of the equilibrium position and does not say anything about the forces acting on atoms far from it. Hope this clarifies a bit. Stefano B On 26 Mar 2024, at 18:51, Mpayami via users wrote: Dear Krishnendu, Hi. I add a few words to Prof. Stefano Baroni's reply: Suppose you have a harmonic spring obeying Hook's law, for which the stored energy is E=K*(Δx)^2/2. Here, K plays the role of interatomic force constant. As you see, just knowing K one can not calculate the stored energy unless on knows the value of Δx. Bests --- Mahmoud Payami NSTRI, AEOI,Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 - Original Message - From: Stefano Baroni (bar...@sissa.it<mailto:bar...@sissa.it>) Date: 06/01/1403 11:41 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>) Subject: Re: [QE-users] Binding energy and interatomic force constant No. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me<http://stefano.baroni.me/> On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE mailto:krishne...@nmlindia.org>> wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Binding energy and interatomic force constant
Dear Krishnendu, Hi. I add a few words to Prof. Stefano Baroni's reply: Suppose you have a harmonic spring obeying Hook's law, for which the stored energy is E=K*(Δx)^2/2. Here, K plays the role of interatomic force constant. As you see, just knowing K one can not calculate the stored energy unless on knows the value of Δx. Bests --- Mahmoud Payami NSTRI, AEOI,Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 - Original Message - From: Stefano Baroni (bar...@sissa.it) Date: 06/01/1403 11:41 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] Binding energy and interatomic force constant No. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Binding energy and interatomic force constant
No. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
