Dear Pietro, to create the displaced geometries, I added the 1st, 3rd and 5th number in the matrix divided by x, y and z cell sizes and then multiplied by an arbitral scaling factor (in my case - 0.1)). Is that a proper way to create the displaced geometry? Yours sincerely., Piotr Szkudlarek
śr., 25 sty 2023 o 14:48 Pietro Davide Delugas <[email protected]> napisał(a): > Dear Piotr > It is just a normalized 3Xnat vector --normalized such that the sum of > the squared moduli of all displacements yields one. They give you the > relative amplitudes and phases of the atomic displacements in that mode. > The net amplitude would depend on the energy stored in that mode and its > reduced mass. > > Hope it helps > Pietro > ------------------------------ > *Da:* users <[email protected]> per conto di Piotr > Szkudlarek <[email protected]> > *Inviato:* mercoledì 25 gennaio 2023 13:22 > *A:* Quantum ESPRESSO users Forum <[email protected]> > *Oggetto:* Re: [QE-users] R: Reading displacements from the matdyn.modes > file > > Dear Pietro, > Thank you very much for your answer. I have another question: are those > numbers in Angstrom or what units? > Regards, > Piotr Szkudlarek > > > pon., 23 sty 2023 o 11:28 Pietro Davide Delugas <[email protected]> > napisał(a): > > Hello Piotr > The displacements' components are complex numbers; thus, six floats. > > Pietro > ------------------------------ > *Da:* users <[email protected]> per conto di Piotr > Szkudlarek <[email protected]> > *Inviato:* lunedì 23 gennaio 2023 10:55 > *A:* Quantum ESPRESSO users Forum <[email protected]> > *Oggetto:* [QE-users] Reading displacements from the matdyn.modes file > > Dear QE community, > I would like to ask what is the meaning of 6 floats in matdyn.modes file. > I can imagine that 3 of them show the coordinates of the displacements, but > what are the other three? Also, which of them are the ones telling about > the coordinates of the displacement? > Best, > Piotr Szkudlarek, > University of Warsaw > _______________________________________________ > 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 >
_______________________________________________ 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
