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SOF-7431: update tutorial on spin mag bandstructure calc #274

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Aug 22, 2024
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SOF-7431: update tutorial on spin mag bandstructure calc #274

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3 changes: 3 additions & 0 deletions images/tutorials/spin-magnetic/ni-spin-resolved-bandstructure.webp
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24 changes: 16 additions & 8 deletions lang/en/docs/tutorials/dft/electronic/spin-magnetic-qe.md
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Expand Up @@ -50,14 +50,15 @@ k-path. We can set the desired k-path via the **Important Settings** tab.

![bands.x settings](/images/tutorials/spin-magnetic/spin-bands-x.webp "bands.x settings")

In the final step, we add `bands.x` calculation. We are interested in
processing one type of spin (i.e., up or down) state. We can do that by
specifying `spin_component = 1` for **up** spin, or `spin_component = 2` for
**down** spin. So we add two units, one to process only **up** and another to
process **down** spin only. We update the `filbands` filenames so that the
outputs are written to different files for up/down spins. It is recommended to
give each unit a distinct name, otherwise, some of the generated files might be
overwritten.
In the final step, we add `bands.x` calculation. This step is optional, and
used for further postprocessing of already calculated bandstructure data in the
above steps. We are interested in processing one type of spin (i.e., up or down)
state. We can do that by specifying `spin_component = 1` for **up** spin, or
`spin_component = 2` for **down** spin. So we add two units, one to process only
**up** and another to process **down** spin only. We update the `filbands`
filenames so that the outputs are written to different files for up/down spins.
It is recommended to give each unit a distinct name, otherwise, some of the
generated files might be overwritten.

## 3. Job designer

Expand Down Expand Up @@ -90,6 +91,13 @@ Once the job is completed, the bandstructure plots are shown in the **Results**
tab. All input and output files can be found in the **Files** tab and can be
used for further analysis.

**Updated in platform version 2024.8.22:** Both spin components (if present) are
now shown in the same plot with different colors. Following plot shows the spin
resolved bandstructure of nickel, where blue and orange colors represent up and
down spin components, respectively.

![Spin resolved bandstructure of Ni](/images/tutorials/spin-magnetic/ni-spin-resolved-bandstructure.webp "Spin resolved bandstructure of Ni")


## Step-by-step screenshare video

Expand Down