Dear Wien2k community,
I would like to calculate phonon dispersion in a wurtzite system. What
convergence values (-ec , -cc and -fc) do you suggest to perform the
structure optimization before the forces calculation in the distorted cells
? And for these forces calculation ?
Just a curiosit
Yes, of course for phonon calculations you have first to optimize the
structure. And for that, TOLF should be reduced, because for phonons you
should start with a structure which has "zero" (typically 0.1 to 0.01)
forces.
tolf tells the code when to stop moving atoms.
-fc xx tells the code to
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I see that TOLF is defined in
case.inM.
In UG, it is mentioned that "TOLF: force tolerance, geometry optimization w
Dear Prof. Blaha,
Thank you very much!
Luis
Em 26/01/2018 13:25, "Peter Blaha" escreveu:
> Yes, of course for phonon calculations you have first to optimize the
> structure. And for that, TOLF should be reduced, because for phonons you
> should start with a structure which has "ze
17:11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
I would like to join this discussion and have two queries!
I finished some scf with - fc 0.1. Previously I was not aware of TOLF but now
I see the importance of TOLF factor. Now I see that TOLF is defined in
6 matches
Mail list logo
