[QE-users] Plotting Spin up and Spin down bands?

[Yue-Wen Fang]

Hi, Stephen,

Since you didn't show any input and output details, it's not very clear for
me to understand what your issues are.
But here are some comments that may be helpful to you.

1) For the usage of bands.x, you can take a look at
http://web.mit.edu/espresso_v6.1/i386_linux26/qe-6.1/Doc/INPUT_BANDS.html#idm140066863768848
As seen from this document we can find that  "spin_component" must be
specified to generate the respective data of spin-up and spin-down bands.
If it's omitted in the input file, the spin-up data will be generated by
default. Rember to use the different file names for the spin up and spin
down bands.

2) The bands.x has not been tested for the case with constrained magnetism
even in the latest version of Quantum Espresso v6.5. However, if you know
what you are doing, I think you can comment out the following lines in the
/PP/src/bands.f90:
  IF (two_fermi_energies.or.i_cons /= 0) &
     CALL errore('bands',&
     'The bands code with constrained magnetization has not been tested',1)
Then, you can recompile the PP module (or recompile all the whole QE
package). But use it with care at your own risk. I've never used it before.


Stephen Zhang <lolzen at berkeley.edu> 于2020年7月13日周一 上午9:19写道：

> Hi everyone,
>
> Does anyone know how to plot separate spin up and spin down bands after
> doing a bands calculation for pw.x? After running bands.x I get the error
>
> The bands code with constrained magnetism has not been tested
>
> Does anyone know any work around?
>
> Thanks
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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD
Tokyo Institute of Technology, Japan
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