[Wien] How to flip only one atom’s spin in ferromagnetic supercell ?

[林敏]

Dear Wien experts,

For special reasons, I need flip only one atom’s spin in ferromagnetic supercell.

As we know, non-equivalent atoms will be reduced by “x symmetry” for supercell in init_lapw, and this reduction can be prevent by lowering the symmetry. There are four methods listed on User’s guide (10.4 Supercell calculations on TiC):

1.delete an atom (to simulate a vacancy) 
2.replace an atom by another element (impurity) 
3.“label” an atom (put a 1 in the 3rd column next to the element name) to make this atom unique (needed eg. for core-holes)
4. displace an atom (for phase transitions or phonons)

In my understanding, these all lower geometry symmetry. So, Lower the symmetry of electronic structure (flipping only one atoms’ spin) doesn’t work? Is there another method for prohibiting the reduction of number of non-equivalent atoms?

I really appreciate if any suggestions.


———————————————
Min Lin
2018 Ph. D student
Physical Chemistry 
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: linmin at stu.xmu.edu.cn
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