Hi Lorenzo, Thank you so much for your explanation
Best Hasan On Thu, Jun 13, 2024 at 3:02 PM Lorenzo Paulatto <[email protected]> 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 [email protected] > 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
