[QE-users] Explanation of Interatomic force constant file
Md. Jahid Hasan Sagor
md.sagor at maine.edu
Thu Jun 13 21:34:18 CEST 2024
Hi Lorenzo,
Thank you so much for your explanation
Best
Hasan
On Thu, Jun 13, 2024 at 3:02 PM Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
wrote:
> I forgo to say, but should be evident, that alpha=1,2 and 3 correspond to
> x, y and z respectively, and the same for beta.
>
>
> On 13/06/2024 20:43, Lorenzo Paulatto wrote:
>
> 4 4 4
> 1 1 1 1
> 1 1 1 2.72193485518E-01
> 2 1 1 -3.66360766085E-03
> 3 1 1 -5.82906438331E-05
>
> nq1 nq2 nq3
> alpha beta I J
> i1 j1 k1 F1
> i2 j2 k2 F2
> ...
>
> F1 is the force constant F(R1+tau_I^alpha, tau_J^beta).
>
> Where R1 = (i1-1)*a1 + (j1-1)*a2 + (k1-1)*a3, with a1, a2, a3 the lattice
> vectors; tau_I is the basis of atom I in the unit cell.
> Translational invariance is used to have the second R (associated with
> tau_J) always vanishing.
>
> alpha and beta are Cartesian directions (x, y, z). The unit of measure is
> Ry/bohr^2
>
>
> alpha,beta = x,y,z
> I,J = 1,... nat
>
> With Nq = nq1*nq2*nq3 then
> i_1... i_Nq = 1,... nq1
> j_1... j_Nq = 1,... nq2
> k_1... k_Nq = 1,... nq3
>
> It is complicated, but not difficult.
>
> hth
>
> On 13/06/2024 19:33, Md. Jahid Hasan Sagor wrote:
>
> Hi,
>
> Below here- I am sharing inter atomic force constant file content (*.ifc)
> generated by quantum espresso. Could someone explain me what does these
> number means? I have used nq1*nq2*nq3=4 * 4 * 4 in ph.in <http://ph.in>
> <http://ph.in> (q grids)
>
>
> 4 4 4
> 1 1 1 1
> 1 1 1 2.72193485518E-01
> 2 1 1 -3.66360766085E-03
> 3 1 1 -5.82906438331E-05
> 4 1 1 -3.66360766085E-03
> 1 2 1 9.15317439765E-03
> 2 2 1 -3.16229448375E-04
> 3 2 1 1.03820610061E-04
> 4 2 1 -3.66360766085E-03
> 1 3 1 3.90322317374E-03
> 2 3 1 -3.16229448375E-04
> 3 3 1 -5.82906438331E-05
> 4 3 1 -3.16229448375E-04
> 1 4 1 9.15317439765E-03
> 2 4 1 -3.66360766085E-03
> 3 4 1 1.03820610061E-04
> 4 4 1 -3.16229448375E-04
> 1 1 2 -3.66360766085E-03
> 2 1 2 1.03820610061E-04
> 3 1 2 -3.16229448375E-04
> 4 1 2 9.15317439765E-03
> 1 2 2 -3.16229448375E-04
> 2 2 2 -2.73229894024E-04
> 3 2 2 -3.16229448375E-04
> 4 2 2 -4.98908734409E-04
> 1 3 2 -3.16229448375E-04
> 2 3 2 1.03820610061E-04
> 3 3 2 -2.17343457160E-04
> 4 3 2 -2.78788521756E-04
> 1 4 2 -3.66360766085E-03
> 2 4 2 -2.36600242622E-04
> 3 4 2 -2.17343457160E-04
> 4 4 2 -4.98908734409E-04
> 1 1 3 -5.82906438331E-05
> 2 1 3 -3.16229448375E-04
> 3 1 3 3.90322317374E-03
> 4 1 3 -3.16229448375E-04
> 1 2 3 1.03820610061E-04
> 2 2 3 -3.16229448375E-04
> 3 2 3 -2.78788521756E-04
> 4 2 3 -2.17343457160E-04
> 1 3 3 -5.82906438331E-05
> 2 3 3 -2.17343457160E-04
> 3 3 3 -2.42602344837E-04
> 4 3 3 -2.17343457160E-04
> 1 4 3 1.03820610061E-04
> 2 4 3 -2.17343457160E-04
> 3 4 3 -2.78788521756E-04
> 4 4 3 -3.16229448375E-04
> 1 1 4 -3.66360766085E-03
> 2 1 4 9.15317439765E-03
> 3 1 4 -3.16229448375E-04
> 4 1 4 1.03820610061E-04
> 1 2 4 -3.66360766085E-03
> 2 2 4 -4.98908734409E-04
> 3 2 4 -2.17343457160E-04
> 4 2 4 -2.36600242622E-04
> 1 3 4 -3.16229448375E-04
> 2 3 4 -2.78788521756E-04
> 3 3 4 -2.17343457160E-04
> 4 3 4 1.03820610061E-04
> 1 4 4 -3.16229448375E-04
> 2 4 4 -4.98908734409E-04
> 3 4 4 -3.16229448375E-04
> 4 4 4 -2.73229894024E-04
> 1 1 1 2
> 1 1 1 -6.65118280325E-02
> 2 1 1 -6.65118280325E-02
> 3 1 1 -5.60776424931E-04
> 4 1 1 -5.60776424931E-04
> 1 2 1 -6.65118280325E-02
> 2 2 1 8.23931384971E-04
> 3 2 1 -1.01851073716E-04
> 4 2 1 1.23351993366E-04
> 1 3 1 -4.82771934254E-03
> 2 3 1 4.68586726224E-04
> 3 3 1 -1.01851073716E-04
> 4 3 1 -5.60776424931E-04
> 1 4 1 -4.82771934254E-03
> 2 4 1 8.23931384971E-04
> 3 4 1 -5.60776424931E-04
> 4 4 1 1.92763112725E-04
> 1 1 2 -6.65118280325E-02
> 2 1 2 1.23351993366E-04
> 3 1 2 -1.01851073716E-04
> 4 1 2 8.23931384971E-04
> 1 2 2 8.23931384971E-04
> 2 2 2 2.34942628595E-04
> 3 2 2 2.34942628595E-04
> 4 2 2 8.23931384971E-04
> 1 3 2 4.68586726224E-04
> 2 3 2 2.34942628595E-04
> 3 3 2 -1.01851073716E-04
> 4 3 2 2.93469238677E-04
> 1 4 2 8.23931384971E-04
> 2 4 2 1.23351993366E-04
> 3 4 2 1.04562524785E-04
> 4 4 2 2.93469238677E-04
> 1 1 3 -5.60776424931E-04
> 2 1 3 -1.01851073716E-04
> 3 1 3 4.68586726224E-04
> 4 1 3 -4.82771934254E-03
> 1 2 3 -1.01851073716E-04
> 2 2 3 2.34942628595E-04
> 3 2 3 4.68586726224E-04
> 4 2 3 2.93469238677E-04
> 1 3 3 -1.01851073716E-04
> 2 3 3 -1.01851073716E-04
> 3 3 3 2.56886639370E-04
> 4 3 3 2.56886639370E-04
> 1 4 3 -5.60776424931E-04
> 2 4 3 1.04562524785E-04
> 3 4 3 2.56886639370E-04
> 4 4 3 2.93469238677E-04
> 1 1 4 -5.60776424931E-04
> 2 1 4 8.23931384971E-04
> 3 1 4 -4.82771934254E-03
> 4 1 4 1.92763112725E-04
> 1 2 4 1.23351993366E-04
> 2 2 4 8.23931384971E-04
> 3 2 4 2.93469238677E-04
> 4 2 4 1.04562524785E-04
> 1 3 4 -5.60776424931E-04
> 2 3 4 2.93469238677E-04
> 3 3 4 2.56886639370E-04
> 4 3 4 1.04562524785E-04
> 1 4 4 1.92763112725E-04
> 2 4 4 2.93469238677E-04
> 3 4 4 2.93469238677E-04
> 4 4 4 1.92763112725E-04
> 1 1 2 1
> 1 1 1 -6.65118280325E-02
> 2 1 1 -5.60776424931E-04
> 3 1 1 -5.60776424931E-04
> 4 1 1 -6.65118280325E-02
> 1 2 1 -4.82771934254E-03
> 2 2 1 1.92763112725E-04
> 3 2 1 -5.60776424931E-04
> 4 2 1 8.23931384971E-04
> 1 3 1 -4.82771934254E-03
> 2 3 1 -5.60776424931E-04
> 3 3 1 -1.01851073716E-04
> 4 3 1 4.68586726224E-04
> 1 4 1 -6.65118280325E-02
> 2 4 1 1.23351993366E-04
> 3 4 1 -1.01851073716E-04
> 4 4 1 8.23931384971E-04
> 1 1 2 -5.60776424931E-04
> 2 1 2 1.92763112725E-04
> 3 1 2 -4.82771934254E-03
> 4 1 2 8.23931384971E-04
> 1 2 2 1.92763112725E-04
> 2 2 2 1.92763112725E-04
> 3 2 2 2.93469238677E-04
> 4 2 2 2.93469238677E-04
> 1 3 2 -5.60776424931E-04
> 2 3 2 1.04562524785E-04
> 3 3 2 2.56886639370E-04
> 4 3 2 2.93469238677E-04
> 1 4 2 1.23351993366E-04
> 2 4 2 1.04562524785E-04
> 3 4 2 2.93469238677E-04
> 4 4 2 8.23931384971E-04
> 1 1 3 -5.60776424931E-04
> 2 1 3 -4.82771934254E-03
> 3 1 3 4.68586726224E-04
> 4 1 3 -1.01851073716E-04
> 1 2 3 -5.60776424931E-04
> 2 2 3 2.93469238677E-04
> 3 2 3 2.56886639370E-04
> 4 2 3 1.04562524785E-04
> 1 3 3 -1.01851073716E-04
> 2 3 3 2.56886639370E-04
> 3 3 3 2.56886639370E-04
> 4 3 3 -1.01851073716E-04
> 1 4 3 -1.01851073716E-04
> 2 4 3 2.93469238677E-04
> 3 4 3 4.68586726224E-04
> 4 4 3 2.34942628595E-04
> 1 1 4 -6.65118280325E-02
> 2 1 4 8.23931384971E-04
> 3 1 4 -1.01851073716E-04
> 4 1 4 1.23351993366E-04
> 1 2 4 8.23931384971E-04
> 2 2 4 2.93469238677E-04
> 3 2 4 1.04562524785E-04
> 4 2 4 1.23351993366E-04
> 1 3 4 4.68586726224E-04
> 2 3 4 2.93469238677E-04
> 3 3 4 -1.01851073716E-04
> 4 3 4 2.34942628595E-04
> 1 4 4 8.23931384971E-04
> 2 4 4 8.23931384971E-04
> 3 4 4 2.34942628595E-04
> 4 4 4 2.34942628595E-04
> .......
> .......
> .......
>
> Best
> Md Jahid Hasan
> PhD Student
> University of Maine
>
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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