[QE-users] Explanation of Interatomic force constant file
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Thu Jun 13 21:01:46 CEST 2024
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> (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/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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