If your idea is to select a subset of atoms and compute the dynamical matrix for that subset of atoms only, I do not think you wiell ever get reasonable numbers.
Paolo On Tue, Nov 5, 2019 at 7:06 PM thorgalg <[email protected]> wrote: > Dear Christian, > > I spend the last two weeks testing this setting (nat_todo=16). > > My system contains more than 200 atom and was optimized > until the forces on all the atoms were less than 0.02 eV/A. > Then, I wanted to calculate the zero-point-energy (zpe) correction > for the adsorbed molecule (benzene derivative) using ph.x. Unfortunately, > I obtained a lot of imaginary frequencies (at the beginning of dynamical > matrix in the ph.out file ): > > freq ( 1) = -98.010682 [THz] = -3269.284435 [cm-1] > freq ( 2) = -95.651863 [THz] = -3190.602722 [cm-1] > freq ( 3) = -72.672472 [THz] = -2424.092724 [cm-1] > freq ( 4) = -71.325508 [THz] = -2379.162841 [cm-1] > freq ( 5) = -66.443681 [THz] = -2216.322637 [cm-1] > freq ( 6) = -63.174512 [THz] = -2107.274901 [cm-1] > freq ( 7) = -61.771254 [THz] = -2060.467247 [cm-1] > freq ( 8) = -59.520061 [THz] = -1985.375532 [cm-1] > ... > ... > > Then, when I wanted to calculate the dynamical matrix, the program > (dynmat.x) stuck on attemption the asr calculation. > > .... > Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00 > > > The input file for dynmat.x is: > > &input > fildyn = 'benz_surf.dyn' > asr = 'zero-dim' > / > > If this setting will work properly, it would be very helpful for all these > QE > users working on the theoretical catalysis. > > Best, > > Tomasz Krol > Cracow University of Technology > > W dniu 2019-11-05 17:42:13 użytkownik Hari Paudyal < > [email protected]> napisał: > > Hi Christian, > > nat_todo can be used to choose the subset of atoms to be used in the > linear response calculation. Please have a look if that is under your > interest. > > Best, > Hari Paudyal > SUNY, Binghamton > > On Tue, Nov 5, 2019 at 11:26 AM Christian helman < > [email protected]> wrote: > > Hi > I just calculate an interface between two compounds. No problem and > results are as expected. > however I would like to calculate the phonons at the interface (even > more electron -phonon coupling but let's start with just phonons). > Since my unit cell is huge, my question is : > is there any way to calculate the phonons "only at the interface" by > allowing to move the interface atoms ?? something like "selective > dynamics" > Thanks in advance > > -- > Dr. Christian Helman > Departamento de Neutrones y Reactores > Centro Atómico Bariloche -CNEA > Ezequiel Bustillos 9,500 Km - CP 8400 > San Carlos de Bariloche > Provincia de Rio Negro, Argentina > Tel:++54-294-444-5100 int 5308 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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