i asked this query in another forum, waiting for answer. However, also posting it here.

i got a CHGCAR file written for both optimised and non-optimised (single point run) runs of a lattice model. So, i have two CHGCAR files. Using vaspkit i did charge density difference subtracting from say, Optimised CHGCAR minus non-optimised CHGCAR, giving raise to another similar formatted CHGDIFF.vasp file. Now, i wish to create a 2D plot to show the integrated charge density values along z-direction at each xy-plane grid point. To explain more, say the XY-plane has 40x34 grid, and Z-side has 120 grid. Now i want the CHGDIFF.vasp values to be manipulated so that all values along z-grid are added up to finally written at xy-plane grid. Hope i am clear to you.

Assuming the option '315' in vaspkit will do whatever i wanted above, i run the option, gave input of this CHGDIFF.vasp. The vaspkit asked two values in 'a' and 'b' directions. not clear what these values for (could not locate in vaspkit documentation), i gave '1 and 1'.

Then it gave three .grd format files. I could not open these files in VESTA, moreover, when i try in, the VESTA is shutting down each time. I could not open these files in Material studio also. Can anyone help to understand How to do such integration either with vaspkit and open these data for final 2D visualisation? or otherwise do some 'numerical computation' and then visualise in VESTA?

  • $\begingroup$ +1 but please show us a link to the question on the other forum too! $\endgroup$ Aug 6, 2023 at 3:17
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    $\begingroup$ @NikeDattani here is the link. They responded a reply too. But not sure if i can proceed with it, as per my resources on coding. henkelmanlab.org/forum/… $\endgroup$
    – skm
    Aug 8, 2023 at 12:46
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    $\begingroup$ hi @Salvios thank you for the reply. Yes i am aware of using sum, difference etc of volumetric data. But where is the option for integration? i have checked again in VESTA. i saw an integration called 'Voronoi' integration. That is not what i needed. I could not find any other integration in VESTA operation, please. Are you talking about something else than what i seen? $\endgroup$
    – skm
    Aug 12, 2023 at 9:10
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    $\begingroup$ @Salvios . Thanks for reply. I do not need integration for each XY-plane. Let me explain more and my exact problem (model). I have a hexagonal based crystal but the Z-axis is orthogonal. Means only the base face (i.e. XY-plane) is hexagonal. now my crystal base lattice as per CHGCAR file is Lattice parameters a b c alpha beta gamma 6.52700 6.52900 10.00000 90.0000 90.0000 120.0000 Unit-cell volume = 369.054860 Å^3 $\endgroup$
    – skm
    Aug 16, 2023 at 8:41
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    $\begingroup$ Now i want the entire Z-axis be integrated and only the XY-plane grid CHGCAR to be shown. its exactly similar to the figure we get in 2D display of a slice colored plot. but in my case all the Xs, Ys, and Zs are summed up (integrated) over Z-axis (from Z=0 to Z=10, because Zmax=10) $\endgroup$
    – skm
    Aug 16, 2023 at 8:53


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