How to visualize magnetic configuration of atoms from an initial or a computed structure(Mag-View)

  • CINEMAS can visualize the magnetic configuration directly from the input and out files.

  • From a workflow containing valid files for a magnetic calculation, if a structure is visualized in CINEMAS-view.

  • One can go to Mag-view tab in Style option on the right side of the CINEMAS-view window.

  • For VASP code, CINEMAS can directly read magnetic-configuration from INCAR or OUTCAR file.

  • Mag-view can be toggled between ‘from input’ or ‘from output’.

  • If CINEMAS finds ‘LNONCOLLINEAR = .TRUE.’, it will automatically read magnetic configuration from ‘MAGMOM’ tag in vector format.

  • Depending upon the toggle switch, CINEMAS will show magnetic configuration either from INCAR or OUTCAR file.

  • If workflow contains a calculation with only ISPIN = 2 but does not have a corresponding MAGMOM tag, CINEMAS will prompt it with a an exclamation sign in red color, as shown in the figure below.

  • Similarly, if the OUTCAR file has any discrepancy, a red exclamation sign will be prompted by CINEMAS.

  • Appearance of arrows can be customized collectively, for individual species, or for individual spin.

    • Arrow/tip length/radius can be scaled.

    • Arrow/tip color can be changed.

  • Depending upon from input or from output by double-clicking on an arrow, it display the value of magnetic moment for a particular species.

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Fig. 65 ‘Force-view’ in CINEMAS-view, an example of visualization of g-type configuration, directly by loading workflow. This shows the initial mag. moments values (from INCAR for VASP code).

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Fig. 66 Instantly, calculated values from the output(from OUTCAR for the VASP code) can be viewed by toggling the switch to output as show on the right side.

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Fig. 67 Double-click on an arrow displays the value of mag. moment. Here from input, the arrow shows 2, an initial value provided as input.

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Fig. 68 A double-click here shows value of calculated mag. moment from output, the arrow here shows 1.6 as compared to 2 from previous figure.

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Fig. 69 Appearance-settings can be made with respect to different species or spin-type.

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Fig. 70 CINEMAS will prompt to an erroneous workflow(with a read exclamation mark!), if its a magnetic type of calculation, but valid mag. moment data is missing either from input or from output.

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Fig. 71 CINEMAS can even detect if the calculation is non-collinear type, and can display the magnetic configuration, similar to collinear one.