[Wien] The question about the calculation with the magnetic field

[pieper]

Hello Yanli Li,

there ist too little information to really answer your question.

What kind of material are you trying to model (insulator, metal, complex 
structure, thin film ...)?

What is the convergence of your calculations (not only ec, cc, but 
rkmax, kpoints - especially for metals -, ...) in the parameter that is 
different witout field and with zero field?

Did you change (that is lower) symmetry of the structure to apply field, 
and did you keep that lower symmetry for the calculation with zero 
field?

I expect something related to these questions will explain the 
differences you observed.

Best regards,

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 10.10.2018 09:53, schrieb 李艳丽:
> Hello,
>     I carried out the calculations with the external magnetic field.
> However, I have a puzzle. I found that the results without the
> external magnetic field and that with  the external magnetic field
> value equal zero (namely define Bext=0 ) are different. The calculated
> magnetic moments and the band structures are different. Could you give
> me
> the answer?
>     Thanks a lot.
> Best Regards,
> Yanli Li
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