[Pw_forum] atomic magnetization

[Lorenzo Paulatto]

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
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