On Sunday, 26 February 2017 04:15:53 CET FARAH MARSUSI wrote: > Dear pwscf users, > > Is there any flag to impose starting magnetization on each atom in a > supercell. I only see on each species.
No, but you can do it defining fake atomic types, i.e.: &system ... starting_magnetization(1) = +.5 starting_magnetization(2) = -.5 ... / ATOMIC_SPECIES C1 C.pbe-rrks.UPF C2 C.pbe-rrks.UPF ATOMIC_POSITIONS alat C1 0 0 0 C2 1 0 0 ... Each atomic specie label can be up to 3 character long, so you have plenty of available names hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
