Dear Sir, I got the point about tolf. I am doing some test and will update by
tomorrow in a fresh thread.I will see the mesh size issue again depending on
NOE and will see how I could understand.
Regards
Chin
On Saturday 27 January 2018, 12:29:51 AM IST, Stefaan Cottenier
wrote:
#y
TOLF is needed only when you are creating your initial, entirely optimized cell
that will be the start for your phonon calculations. It is not used during the
force calculation in the distorted cells.
-fc 0.1 is used as a stopping criterium during one scf cycle: the scf cycle
will stop when for
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
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
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
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
If you're still using some version of composer 2017 as was mentioned
previously [1], the "input statement requires too much data" error might
be due the Intel compiler version that you are using. You might try
googling or searching the Intel forum as that seems to be a known issue
with some of
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