Re: [Wien] Convergence problem within the method GGA+U

Thanks again Dr Fecher for your answers - it can never stop precisely at the number you give That's what happened in my case but according to the statement of Prof Blaha we can't refer to the web screen printing and we have to check the case.daytime during every cycle Best regards -- Mr:

Re: [Wien] Convergence problem within the method GGA+U

Thank you Prof Blaha for your answer 1- "From the file on the web, you cannot determine the final convergence" I haven't been knowing that before and thanks before for this information and I realize that's the source of confusion. 2- "The numbers you quote are for the last but one iteration,

Re: [Wien] Convergence problem within the method GGA+U

8 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Convergence problem within the method GGA+U Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time sto

Re: [Wien] Convergence problem within the method GGA+U

[jazai...@gmail.com] Gesendet: Donnerstag, 22. Dezember 2016 19:01 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Convergence problem within the method GGA+U Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_l

Re: [Wien] Convergence problem within the method GGA+U

Hello again When you choose a convergence criterion for energy equal to 0.1 , do you think it's normal that the scf cycle stops arbitrarily ; onetime stops when dE= 0.59 and another time stops when dE= 0.23 and so on. I didn't see such a situation in the previous versions Best

Re: [Wien] Convergence problem within the method GGA+U

] Gesendet: Donnerstag, 22. Dezember 2016 19:01 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Convergence problem within the method GGA+U Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_

Re: [Wien] Convergence problem within the method GGA+U

what is your problem ? your file tells that all cases are converged within about 10 cycles and in non of the cases the number of scf cycles was exhausted. where are those seven numbers coming from, I do not remember that Wien2k has such an output and a last time, without knowing your input no

Re: [Wien] Convergence problem within the method GGA+U

Hello again I have deleted the following option of charge extrapolation because with it the convergence was worst clmextrapol_lapw if (-e NiS-afmI-optV_U0-ec1.clmup && ! -z NiS-afmI-optV_U0-ec1.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif Best regards --