I just tried but i got the following error message: " Error in routine phq_readin (1): gamma_gamma tricks with nat_todo not available. Use nogg=.true. "i'm doing single q phonon calculation any help ? On Wednesday, October 28, 2020, 05:45:15 PM GMT+4, Tamas Karpati <[email protected]> wrote: Dear Omer,
Did you try to use the nat_todo option in your PH.x input file? (Do not forget to list the perturbed atom indices on the last line.) ASE can use QE as "calculator" and I think it can do what you want. If not, use Phonopy. HTH, t On Wed, Oct 28, 2020 at 1:28 PM Omer Mutasim <[email protected]> wrote: > > > Dear all > > I need to calculate the the virbrational frequencies of adsorbate molecule >on surface using phonon single q calculation , in order to estimate the >partition function (for entropy ,reaction rate constants). so my questions go >like: > > I have a large supercell (110 atoms) which means a high degrees of freedom >(330 DOF) , so i want to decrease this DOF , by perturbing only adsorbate >molecule and the the two uppermost layers > > how to select the perturbed atoms in quantum espresso ? > I have heard that it can be done by finite difference method, which wasn't > employed in QE. > However, i have seen a post where Dr. Paolo Giannozzi said: " it can be > performed by two finite-difference calculations with opposite displacements " > So , can you please tell me, what are the steps involved in doing this > finite-difference method mentioned by Dr. Paolo ? or any other procedure that > can be do the same ? > > > Thanks in advance > > > > > Omer Elmutasim > Research Assistant > Chemical Engineering Department > Khalifa university- UAE > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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