did you try nogg=.true. ? if not, i suggest you to apply the minimum necessary amount of parameters in your input file.
On Wed, Oct 28, 2020 at 3:14 PM Omer Mutasim <[email protected]> wrote: > > 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 > > _______________________________________________ > 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
