Dears Karim and Ari, Thank you so much for your kind comments and suggestions. Regards Mohammed
On Mon, Nov 27, 2017 at 5:27 AM Ari P Seitsonen <[email protected]> wrote: > > Dear Mohammed, > > I do not not know anything about the compound, but one note: Did you > notice that the keyword 'starting_magnetization' expects values between -1 > and 1, those limits meaning full spin polarisation of the valence > electrons (or, a relative polarisation)? If this is not what you wanted, > the guess (ferro-magnetic, apparently) for the initial density can be > quite far from the final value. And indeed all the lanthanides are > difficult to handle, I do not know how accurate the available PAW/pseudo > potentials are; one might consider starting initially with a fixed > total magnetisation to see if one can converge then. Yet in some cases I > am still fighting to get the electronic structure to converge, even in > molecules. > > Sorry, I have no better suggestions. > > Greetings, > > apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > On Sat, 25 Nov 2017, Mohammed Khalafalla wrote: > > > Dear all, > > I could not achieve scf convergence in Sm2La2O6 (the input file is > attached herewith). This was the case even after several 'restart' of the > > calculation with different pseudpotentials specially for 'O' atom. I > guess I used well tested PAW psedu for rare earth from > > http://www.vlab.msi.umn.edu/resources/repaw/index.shtml > > I used recommended hubbard potentials and spin polarization, but no > change. Generally I found convergence in (Sm,O) system to be difficult. Can > > you kindly let me know which parameter set-up would determine successful > convergence in (Sm,O) system? > > Regards, > > Mohammed A. H. Khalafalla (PhD) > > Taibah University > > KSA > > > > > >_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Sent from Gmail Mobile
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