[QE-users] Explanation of Interatomic force constant file
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Thu Jun 13 20:43:23 CEST 2024
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
>
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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/
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