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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