We know that, It is possible to decide which orientation is favorable (among ferromagnetism and antiferromagnetism)from quantum espresso outputs. But in actual situations materials can also be ferrimagnetic, so how do we account for it in input, or is there any means to collecting data regarding ferrimagnetism from outputs? Thanks in advance!
To account for ferrimagnetism in Quantum ESPRESSO calculations, you would need to modify the input file to include the appropriate magnetic configuration. Ferrimagnetism arises when a material contains two or more types of magnetic ions with different magnetic moments, and the moments are aligned antiparallel to each other, but are not completely compensated. This leads to a net magnetic moment for the material.
One way to model ferrimagnetism in Quantum ESPRESSO is to use a mixed spin configuration, where different types of ions in the material have different spin magnetic moments. This can be specified in the input file by defining the magnetic moment of each atom using the 'spin' keyword in the ATOMIC_SPECIES section. For example, if you have a material with Fe and Mn atoms, you could set the spin magnetic moment of Fe to be +2 and the spin magnetic moment of Mn to be -1, which would result in a net magnetic moment for the material.
Regarding collecting data on ferrimagnetism from Quantum ESPRESSO outputs, you can calculate the magnetic moment of the material using the 'mag' keyword in the output file. This will give you the total magnetic moment of the system, which you can use to determine whether the material is ferromagnetic, antiferromagnetic, or ferrimagnetic. Additionally, you can analyze the spin density or magnetic exchange interactions to gain insight into the origin of the ferrimagnetism in the material.
@Ahmad Al Khraisat, Thanks for your ansanswerewer! It is helpful for my work.
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