# CINEMAS-view¶

CINEMAS-view is and integrated structure visualizer, which can be used not only to visualize a structure and volumetric data, but to modify it and write it to a file in several formats. Current version of CINEMAS supports loading and inter-conversion of CIF, XSF, POSCAR and .vasp (VASP) and .in(Quantum espresso) formats. CIF formats are handled by use of Pymatgen libraries.

## Structure Visualizer¶

For volumetric data, CINEMAS-view can make difference of two files with asymmetric grid density, visualize and save the interpolated files.

Fig. 54 CINEMAS-view: Typical look of window. Click to enlarge the image(online only).

Fig. 55 CINEMAS: A look of window with dock-able floating type Workflow-pane, Style-option-pane and info-pane, providing maximum space for visualization. Click to enlarge the image(online only).

Check out CINEMAS-view snaps for several graphics generated from CINEMAS-view.

Though not directly a part of CINEMAS-view, from input-files:k-points workspace Brillouin zone can be visualized for any given structure. Desires k-path can be selected on the screen and corresponding coordinates are exported to KPOINTS(for VASP) file for band-structure calculations.

Fig. 56 CINEMAS: selecting k-path for band-structure calculation.

## Structure Manager¶

Structure-manager is the most important feature of CINEMAS-view. It can be envoked by icon from CINEMAS-view toolbar. It allows to manipulate the input structure with respect to various symmetry operations and write it to file. Following functions are available currently with Structure-manager.

• Read the given structure and cleave the surface for desired Miller indices.

• Choose in-plane vectors for direction as well as repetition.

• Miller indices of in-plane vectors are updated as the arrow is moved and released.

• Create surface cell in different geometry as ‘Periodic and normal’, ‘Periodic bulk like(with minimum atoms)’ or ‘Non-periodic(to create surface slabs)’.

• Increase/decrease number of layers in slab, either by layer-by-layer mode or by giving thickness(either no. of layers or in Angstroms).

• Apply mirror symmetry along XY, YZ or XZ planes.

• Translate or rotate adsorbate molecule by mouse or keyboard.

• Restrict degree of freedom for layers or atoms for atomic relaxation(Selective Dynamics for VASP).

• Add or substitute atoms in the cell.

• Scalar/vector type supercell can be created. For example, $$2\times2\times 1$$ or $$\sqrt{2}\times\sqrt{2}\times 1$$ type of supercell.

A video tutorial is available here, on how to create a surface cell or slab from any bulk cell.

Fig. 57 Structure manager features through animated image.

## Fermi Surface Visualizer¶

If a valid calculation for Fermi-surface exists, CINEMAS can automatically read the calculation workflow and display Fermi-surface for the choice of bands selected. High quality graphics can be exported for publication purpose.

Below is one example of Fermi-surface for non-magnetic Al in its bulk structure.

From CINEMAS-view, button ‘FS’ invokes ‘Fermi-surface’ and a dialogue box displays information regarding the calculation. CINEMAS can selectively display Fermi-surface for a single or a group of bands:

Fig. 58 Fermi-surface: Prompting information about parsed calculation.

According to the selection, Fermi-surface is displayed for individual band(s) as well as for the combination. Fermi-surfaces for individual bands can be visualized in different schemes as in 1) reciprocal unit cell, 2) BZ or 3) repeated surface in BZ. Following figures display the Fermi-surface for band #2 and #3, as well as a merged view of both.

Fig. 59 Fermi-surface: Displaying surface for band #2.

Fig. 60 Fermi-surface: Displaying surface for band #2.

Fig. 61 Fermi-surface: Displaying merged view for band #2 and #3.

A few more graphics generated from CINEMAS-view, for different cases can be found here.

## Robocrystallographer¶

Robocrystallographer, a Python based external package with a command-line interface is graphically integrated to the CINEMAS-view. This tool generates text description of a given structure. CINEMAS-view provides a seamless graphical interface to this otherwise command-line based package. CINEMAS-view displays the text description of the structure displayed in the active tab, which is generated by Robocrystallographer. All the usage-options originally available for this package are integrated to its GUI in CINEMAS-view. Below are some snapshots of the usage of CINEMAS-view’s GUI to Robocrystallographer.

Figure below shows description of a structure in Latex format with default options of robocrystallographer package.

Fig. 62 Robocrystallographer in CINEMAS: window with default options, and description shown in Latex format.

Fig. 63 Robocrystallographer in CINEMAS: Description of two structures from two different active tabs of CINEMAS-view.

Fig. 64 Robocrystallographer in CINEMAS: Comparison of description of the same structure with ‘describe symmetry labels’ OFF, and bond-length decimal places set to 4.

## Visualize magnetic configuration¶

CINEMAS can visualize collinear or non-collinear magnetic configuration automatically from a workflow, if it contains valid calculation and respective files. This requires no re-formatting of files. Display can be easily toggled between ordering from input or that from the output, for easy comparison. Double-click on arrows instantly displays the value of magnetic moment. Appearance of arrows representing a magnetic ordering, can be completely customized and exported to graphics of publication-standard.

## Visualize forces on a computes structure¶

CINEMAS can display forces on a computed structure directly by loading a workflow containing a valid calculation and respective files. As a universal behavior this requires no re-formatting. And forces can be visualized automatically. Complete customization of appearance is available to export publication-standard graphics.