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>
(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@lists.quantum-espresso.org
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
<http://www.impmc.upmc.fr/~paulatto/> - https://anharmonic.github.io/
<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@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
