<div dir="ltr">Hi Lorenzo,<div><br></div><div>Thank you so much for your explanation</div><div><br></div><div>Best</div><div>Hasan</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jun 13, 2024 at 3:02 PM Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@cnrs.fr">lorenzo.paulatto@cnrs.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div style="padding-bottom:1px">
<p>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.<br>
</p>
<p><br>
</p>
<div>On 13/06/2024 20:43, Lorenzo Paulatto
wrote:<br>
</div>
<blockquote type="cite"> 4
4 4
<br>
1 1 1 1
<br>
1 1 1 2.72193485518E-01
<br>
2 1 1 -3.66360766085E-03
<br>
3 1 1 -5.82906438331E-05
<br>
<br>
nq1 nq2 nq3
<br>
alpha beta I J
<br>
i1 j1 k1 F1
<br>
i2 j2 k2 F2
<br>
...
<br>
<br>
F1 is the force constant F(R1+tau_I^alpha, tau_J^beta).
<br>
<br>
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.
<br>
Translational invariance is used to have the second R (associated
with tau_J) always vanishing.
<br>
<br>
alpha and beta are Cartesian directions (x, y, z). The unit of
measure is Ry/bohr^2
<br>
<br>
<br>
alpha,beta = x,y,z
<br>
I,J = 1,... nat
<br>
<br>
With Nq = nq1*nq2*nq3 then
<br>
i_1... i_Nq = 1,... nq1
<br>
j_1... j_Nq = 1,... nq2
<br>
k_1... k_Nq = 1,... nq3
<br>
<br>
It is complicated, but not difficult.
<br>
<br>
hth
<br>
<br>
On 13/06/2024 19:33, Md. Jahid Hasan Sagor wrote:
<br>
<blockquote type="cite">Hi,
<br>
<br>
Below here- I am sharing inter atomic force constant file
content (*.ifc)
<br>
generated by quantum espresso. Could someone explain me what
does these number means? I have used nq1*nq2*nq3=4 * 4 * 4 in
<a href="http://ph.in" target="_blank">ph.in</a> <a href="http://ph.in" target="_blank"><http://ph.in></a> (q grids)
<br>
<br>
<br>
4 4 4
<br>
1 1 1 1
<br>
1 1 1 2.72193485518E-01
<br>
2 1 1 -3.66360766085E-03
<br>
3 1 1 -5.82906438331E-05
<br>
4 1 1 -3.66360766085E-03
<br>
1 2 1 9.15317439765E-03
<br>
2 2 1 -3.16229448375E-04
<br>
3 2 1 1.03820610061E-04
<br>
4 2 1 -3.66360766085E-03
<br>
1 3 1 3.90322317374E-03
<br>
2 3 1 -3.16229448375E-04
<br>
3 3 1 -5.82906438331E-05
<br>
4 3 1 -3.16229448375E-04
<br>
1 4 1 9.15317439765E-03
<br>
2 4 1 -3.66360766085E-03
<br>
3 4 1 1.03820610061E-04
<br>
4 4 1 -3.16229448375E-04
<br>
1 1 2 -3.66360766085E-03
<br>
2 1 2 1.03820610061E-04
<br>
3 1 2 -3.16229448375E-04
<br>
4 1 2 9.15317439765E-03
<br>
1 2 2 -3.16229448375E-04
<br>
2 2 2 -2.73229894024E-04
<br>
3 2 2 -3.16229448375E-04
<br>
4 2 2 -4.98908734409E-04
<br>
1 3 2 -3.16229448375E-04
<br>
2 3 2 1.03820610061E-04
<br>
3 3 2 -2.17343457160E-04
<br>
4 3 2 -2.78788521756E-04
<br>
1 4 2 -3.66360766085E-03
<br>
2 4 2 -2.36600242622E-04
<br>
3 4 2 -2.17343457160E-04
<br>
4 4 2 -4.98908734409E-04
<br>
1 1 3 -5.82906438331E-05
<br>
2 1 3 -3.16229448375E-04
<br>
3 1 3 3.90322317374E-03
<br>
4 1 3 -3.16229448375E-04
<br>
1 2 3 1.03820610061E-04
<br>
2 2 3 -3.16229448375E-04
<br>
3 2 3 -2.78788521756E-04
<br>
4 2 3 -2.17343457160E-04
<br>
1 3 3 -5.82906438331E-05
<br>
2 3 3 -2.17343457160E-04
<br>
3 3 3 -2.42602344837E-04
<br>
4 3 3 -2.17343457160E-04
<br>
1 4 3 1.03820610061E-04
<br>
2 4 3 -2.17343457160E-04
<br>
3 4 3 -2.78788521756E-04
<br>
4 4 3 -3.16229448375E-04
<br>
1 1 4 -3.66360766085E-03
<br>
2 1 4 9.15317439765E-03
<br>
3 1 4 -3.16229448375E-04
<br>
4 1 4 1.03820610061E-04
<br>
1 2 4 -3.66360766085E-03
<br>
2 2 4 -4.98908734409E-04
<br>
3 2 4 -2.17343457160E-04
<br>
4 2 4 -2.36600242622E-04
<br>
1 3 4 -3.16229448375E-04
<br>
2 3 4 -2.78788521756E-04
<br>
3 3 4 -2.17343457160E-04
<br>
4 3 4 1.03820610061E-04
<br>
1 4 4 -3.16229448375E-04
<br>
2 4 4 -4.98908734409E-04
<br>
3 4 4 -3.16229448375E-04
<br>
4 4 4 -2.73229894024E-04
<br>
1 1 1 2
<br>
1 1 1 -6.65118280325E-02
<br>
2 1 1 -6.65118280325E-02
<br>
3 1 1 -5.60776424931E-04
<br>
4 1 1 -5.60776424931E-04
<br>
1 2 1 -6.65118280325E-02
<br>
2 2 1 8.23931384971E-04
<br>
3 2 1 -1.01851073716E-04
<br>
4 2 1 1.23351993366E-04
<br>
1 3 1 -4.82771934254E-03
<br>
2 3 1 4.68586726224E-04
<br>
3 3 1 -1.01851073716E-04
<br>
4 3 1 -5.60776424931E-04
<br>
1 4 1 -4.82771934254E-03
<br>
2 4 1 8.23931384971E-04
<br>
3 4 1 -5.60776424931E-04
<br>
4 4 1 1.92763112725E-04
<br>
1 1 2 -6.65118280325E-02
<br>
2 1 2 1.23351993366E-04
<br>
3 1 2 -1.01851073716E-04
<br>
4 1 2 8.23931384971E-04
<br>
1 2 2 8.23931384971E-04
<br>
2 2 2 2.34942628595E-04
<br>
3 2 2 2.34942628595E-04
<br>
4 2 2 8.23931384971E-04
<br>
1 3 2 4.68586726224E-04
<br>
2 3 2 2.34942628595E-04
<br>
3 3 2 -1.01851073716E-04
<br>
4 3 2 2.93469238677E-04
<br>
1 4 2 8.23931384971E-04
<br>
2 4 2 1.23351993366E-04
<br>
3 4 2 1.04562524785E-04
<br>
4 4 2 2.93469238677E-04
<br>
1 1 3 -5.60776424931E-04
<br>
2 1 3 -1.01851073716E-04
<br>
3 1 3 4.68586726224E-04
<br>
4 1 3 -4.82771934254E-03
<br>
1 2 3 -1.01851073716E-04
<br>
2 2 3 2.34942628595E-04
<br>
3 2 3 4.68586726224E-04
<br>
4 2 3 2.93469238677E-04
<br>
1 3 3 -1.01851073716E-04
<br>
2 3 3 -1.01851073716E-04
<br>
3 3 3 2.56886639370E-04
<br>
4 3 3 2.56886639370E-04
<br>
1 4 3 -5.60776424931E-04
<br>
2 4 3 1.04562524785E-04
<br>
3 4 3 2.56886639370E-04
<br>
4 4 3 2.93469238677E-04
<br>
1 1 4 -5.60776424931E-04
<br>
2 1 4 8.23931384971E-04
<br>
3 1 4 -4.82771934254E-03
<br>
4 1 4 1.92763112725E-04
<br>
1 2 4 1.23351993366E-04
<br>
2 2 4 8.23931384971E-04
<br>
3 2 4 2.93469238677E-04
<br>
4 2 4 1.04562524785E-04
<br>
1 3 4 -5.60776424931E-04
<br>
2 3 4 2.93469238677E-04
<br>
3 3 4 2.56886639370E-04
<br>
4 3 4 1.04562524785E-04
<br>
1 4 4 1.92763112725E-04
<br>
2 4 4 2.93469238677E-04
<br>
3 4 4 2.93469238677E-04
<br>
4 4 4 1.92763112725E-04
<br>
1 1 2 1
<br>
1 1 1 -6.65118280325E-02
<br>
2 1 1 -5.60776424931E-04
<br>
3 1 1 -5.60776424931E-04
<br>
4 1 1 -6.65118280325E-02
<br>
1 2 1 -4.82771934254E-03
<br>
2 2 1 1.92763112725E-04
<br>
3 2 1 -5.60776424931E-04
<br>
4 2 1 8.23931384971E-04
<br>
1 3 1 -4.82771934254E-03
<br>
2 3 1 -5.60776424931E-04
<br>
3 3 1 -1.01851073716E-04
<br>
4 3 1 4.68586726224E-04
<br>
1 4 1 -6.65118280325E-02
<br>
2 4 1 1.23351993366E-04
<br>
3 4 1 -1.01851073716E-04
<br>
4 4 1 8.23931384971E-04
<br>
1 1 2 -5.60776424931E-04
<br>
2 1 2 1.92763112725E-04
<br>
3 1 2 -4.82771934254E-03
<br>
4 1 2 8.23931384971E-04
<br>
1 2 2 1.92763112725E-04
<br>
2 2 2 1.92763112725E-04
<br>
3 2 2 2.93469238677E-04
<br>
4 2 2 2.93469238677E-04
<br>
1 3 2 -5.60776424931E-04
<br>
2 3 2 1.04562524785E-04
<br>
3 3 2 2.56886639370E-04
<br>
4 3 2 2.93469238677E-04
<br>
1 4 2 1.23351993366E-04
<br>
2 4 2 1.04562524785E-04
<br>
3 4 2 2.93469238677E-04
<br>
4 4 2 8.23931384971E-04
<br>
1 1 3 -5.60776424931E-04
<br>
2 1 3 -4.82771934254E-03
<br>
3 1 3 4.68586726224E-04
<br>
4 1 3 -1.01851073716E-04
<br>
1 2 3 -5.60776424931E-04
<br>
2 2 3 2.93469238677E-04
<br>
3 2 3 2.56886639370E-04
<br>
4 2 3 1.04562524785E-04
<br>
1 3 3 -1.01851073716E-04
<br>
2 3 3 2.56886639370E-04
<br>
3 3 3 2.56886639370E-04
<br>
4 3 3 -1.01851073716E-04
<br>
1 4 3 -1.01851073716E-04
<br>
2 4 3 2.93469238677E-04
<br>
3 4 3 4.68586726224E-04
<br>
4 4 3 2.34942628595E-04
<br>
1 1 4 -6.65118280325E-02
<br>
2 1 4 8.23931384971E-04
<br>
3 1 4 -1.01851073716E-04
<br>
4 1 4 1.23351993366E-04
<br>
1 2 4 8.23931384971E-04
<br>
2 2 4 2.93469238677E-04
<br>
3 2 4 1.04562524785E-04
<br>
4 2 4 1.23351993366E-04
<br>
1 3 4 4.68586726224E-04
<br>
2 3 4 2.93469238677E-04
<br>
3 3 4 -1.01851073716E-04
<br>
4 3 4 2.34942628595E-04
<br>
1 4 4 8.23931384971E-04
<br>
2 4 4 8.23931384971E-04
<br>
3 4 4 2.34942628595E-04
<br>
4 4 4 2.34942628595E-04
<br>
.......
<br>
.......
<br>
.......
<br>
<br>
Best
<br>
Md Jahid Hasan
<br>
PhD Student
<br>
University of Maine
<br>
<br>
_______________________________________________
<br>
The Quantum ESPRESSO community stands by the Ukrainian
<br>
people and expresses its concerns about the devastating
<br>
effects that the Russian military offensive has on their
<br>
country and on the free and peaceful scientific, cultural,
<br>
and economic cooperation amongst peoples
<br>
_______________________________________________
<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" 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" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a>
<br>
</blockquote>
<br>
</blockquote>
<div>-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/" target="_blank">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/" target="_blank">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
</div>
<u></u><u></u>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<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></blockquote></div>