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 AssistantChemical Engineering DepartmentKhalifa
university- UAE
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