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
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