[QE-users] Input for ferrimagnetic materials

[Pietro Davide Delugas]

Hello

for each starting magnetization that you want to set differently in the 
input file you have to declare a different type.
This is from the input of  example08 of quantum espresso for 
antiferromagnetic FeO .
  starting magnetizations  are declared in &system either one line for 
type or also together as an array
  if you need to initialize atoms of the same chemical species with 
different starting_magnetization you can do as it is done here for Fe



  &system
     ...
     starting_magnetization(1)= 0.0,
     starting_magnetization(2)= 0.5,
     starting_magnetization(3)=-0.5,
     .
     nspin=2,
     .
  /


ATOMIC_SPECIES
  O1   1.  O.pz-rrkjus.UPF
  Fe1  1.  Fe.pz-nd-rrkjus.UPF
  Fe2  1.  Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
  O1  0.25 0.25 0.25
  O1  0.75 0.75 0.75
  Fe1 0.0  0.0  0.0
  Fe2 0.5  0.5  0.5

Pietro



On 03/09/2019 12:35 AM, Sudha Priyanka wrote:
> Dear Experts
>
> How to build or create input for ferrimagnetic system with three types 
> of atoms and how to give starting magnetization value in the input file?
>
> Any help will be highly appreciated.
>
> Thanks and Regards
>
> Sudha Priyanka
>
> Assistant Professor
>
> Lady Doak College
>
> Madurai, Tamilnadu-625001
>
> India.
>
>
>
>
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