Re: [Wien] Optimization convergence for phonon calculations.

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

Re: [Wien] Optimization convergence for phonon calculations.

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

Re: [Wien] Optimization convergence for phonon calculations.

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

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 case.inM. In UG, it is mentioned that "TOLF: force tolerance, geometry optimization

Re: [Wien] Optimization convergence for phonon calculations.

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

[Wien] Optimization convergence for phonon calculations.

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

Re: [Wien] Error in First SCF cycle

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