How to visualize Fermi-surface in CINEMAS¶
CINEMAS can visualize Fermi-surface in its component CINEMAS-view.
Fermi-surface calculation can be performed using CINEMAS, and then CINEMAS-view can display 3D Fermi-surface automatically from VASP output files.
Alternatively, a folder containing VASP files of a Fermi-surface calculation can be imported to CINEMAS, and then 3D Fermi-surface can be visualized in CINEMAS-view.
Examples of Nonmagnetic Al¶
Fig. 159 shows a workflow loaded in CINEMAS. This calculation could be performed within CINEMAS, or imported to CINEMAS.
Once can switch to CINEMAS-view by clicking the icon on the workflow or directly as highlighted in Fig. 160
Left pan on CINEMAS-view, shows a tree of workflows and list of files supported by CINEMAS-view therein.
Visualization need not to be set for POSCAR necessarily for Fermi-surface visualization.
Any file(POSCAR/CONTCAR/PARCHG/LOCPOT/ELFCAR/CHGCAR) can be visualized from the workflow, Al-Nonmagnetic in this example(See Fig. 161).
Invoking Fermi-surface workspace, prompts a window as shown in Fig. 162. This displays a few informations about the system, in this example Al-Nonmagnetic:
No. of band.
The value of Fermi-energy.
Type of system: Magnetic or Non-Magnetic.
Bands crossing or NOT crossing Fermi-level, along with respective band indices
Fig. 163 shows how different options can be selected to visualize Fermi-surface.
For this example, options as shown in Fig. 163-(a) are selected.
By clicking the OK button, CINEMAS-view switches to Fermi-surface visualization, as shown in the Fig. 164.
Since, options as shown in the Fig. 163-(a) were selected with two bands #2 and #3 crossing the Fermi-level.
First tab displays 3D Fermi-surface for band #2.
Second tab displays 3D Fermi-surface for band #3.
Third tab displays a merged view of band #2 and #3 together(see Fig. 164).
On the right side, from Style Options, view-mode can be changed, or different style-settings can be applied.
For individual bands, default mode of visualization is Surface in reciprocal unitcell (Fig. 164).
Mode can be changed to Surface in BZ (Fig. 165). BZ stands for Brillouin Zone.
Another mode is Repeated surface in BZ (Fig. 166).
Fig. 167 displays Fermi-surface for band #3, and modes or style-settings can be changed from Style Options.
Fig. 168 displays merged view of Fermi-surfaces for band #2, and #3.
Multiple, Line/Color properties can be changed/applied from the Style Options as shown on the right side of the Fermi-surface visualizer.
Importantly, from Style Options, Interpolate slider can be used to interpolate Fermi-surface data points, to make surface look smoother.
CINEMAS supports interplolation upto 6X.
Finally, by a single click on the button , graphics from the Fermi-surface visualizer can be exported to CINEMAS-draw to create a figure of publication-standard.
Text-box and the effects are added additionally.