Can VESTA visualise XY-plane CHGCAR file or .grd file?

[KK M]

Hi all,

i am trying to work on CHGCAR file from VASP and to edit data so that i want to get charge density values be integrated over Z-axis, and have final data file as XY-plane grid based charge density values.

1. i tried to generate some say, 'ppppppp.grd' grid file using VASPKIT tools. it also generated x.grd and Y.grd files. i tried to open such .grd file in VESTA but its not opening.

2. Also, i am thinking of generating the charge density XY-plane grid file integrating the density along Z-direction. but i have to know if such XY-plane CHGCAR values be visualised from VESTA. i presume this would be similar to the 'slice' 2D display option in VESTA. but want to confirm from the users, please.

Regards  

[KK M]

any suggestions, please?

[Koichi Momma]

Open the original CHGCAR file with VESTA and use the "2D Data Display" window to integrate data along the Z-axis. In that window, create a slice with "Project along [hkl] axis" mode. Then, once you get the projection, use File -> "Export 2D data" menu.

Please see users manual for more detail.
http://jp-minerals.org/vesta/en/doc/VESTAch15.html#x34-21400015

Best regards,
Koichi

--
Koichi Momma
National Museum of Nature and Science
4-1-1 Amakubo, Tsukuba, Ibaraki 305-0005, Japan
TEL: +81-29-853-8163
FAX: +81-29-853-8998
k-m...@kahaku.go.jp
vest...@gmail.com

[KK M]

Thanks a lot Dr Koichi Momma-san.

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[KK M]

Dr Koichi Momma-san,

I am trying to understand the manual for the option "Project along [hkl] axis". As I have not done such an option before, it's a bit complex to me to give the input values(?). As given, this option gives us, cumulative data of a series of (hkl) slices summed up along the [hkl] direction in a user-specified range. This is a very good option for critical analysis of density. 

But in my case, I currently need cumulative data for the entire crystal in summing up all z-direction integrated charge densities and projected on xy-plane i.e. (001).  So, is there an option to select, directly, such cumulative densities in any desired plane projection? 

Say, for the moment I need integration among z-direction, but if anyone wants in other directions, cumulative along x-, or y- directions? is it possible? 

Kind regards

 

[KK M]

Dr Koichi Momma,

I tried to draw the 2D plot of an Z-direction integrated CHGCAR display on an XY-plane. for a model (Two layered Graphene) using the option you suggested. But I feel the result is not as expected. May please see the pictures below. In fact i wanted to plot this integrated display of a CHGCAR difference plot (i.e. Non-optimised CHGCAR is subtracted from the Optimised CHGCAR model). I expect the outcome to be somewhat symmetric, or some systematic charge density distribution. Whereas I saw a concentrated charge density at some specific region. I don't think this is correct. May I know what could have gone wrong in plotting, or selecting the 2D display integration?

I am attaching the optimised, non-optimised and the charge-difference 2D plots for the same set of parameters given in the 'slice' dialog box.