Conversion of fort.25 file to .cube (Vesta file)

Chhatra

I am a new user of CRYSTAL17. I successfully completed a properties calculation and obtained the file fort.25, which I can visualize using CRYPLOT. However, I would like to plot the charge density in VESTA, and currently I'm not sure how to convert the output to a compatible format.

Could you please guide me on how to:
Convert fort.25 to a Gaussian CUBE file or any other format supported by VESTA?
Specify the correct options using runprop17 (or any other utility) to export the 3D total charge density?

Any help would be greatly appreciated.

Best regards,
Chhatra Subba

aerba

Hi,

You can compute the electron density on a 3D grid of points and obtain data directly saved in a .cube format by use of the ECH3 keyword of the PROPERTIES module. If your system is 3D, all you have to do is insert something like:

ECH3
100
END

in your .d3 PROPERTIES input file, where 100 is the number of points in the grid along the first axis. For a cubic system, this would produce a 100x100x100 grid.

Hope this helps,

Chhatra

Thank you for your response.
The procedure worked perfectly for the 3D structure. However, I'm encountering difficulties when applying it to a 2D system. Specifically, after using the SLABCUT option and optimizing the structure, the same plotting method doesn't seem to work as expected.

Could you kindly guide me on how to correctly generate the 3D charge density for a 2D slab model?

I got this error

DENSITY MATRIX - CONTRIBUTION FROM BANDS
22 23
WARNING **** PDIBAN **** K POINTS WEIGHTS MODIFIED - COMPTON PROFILES NOT ALLOWED
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PBAN TELAPSE 0.02 TCPU 0.02
ERROR **** GRID3D **** OPTION NOT ALLOWED
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ERR TELAPSE 2.02 TCPU 0.02

Regards
Chhatra Subba

GiacomoAmbrogio

Hi Chhatra,
This is because your system is no longer in 3D after you do a SLABCUT. In order to run a ECH3 properties calculation on a slab, you shoud add a RANGE for the non-periodic direction.

ECH3
100
RANGE
-2
+2
END

The two numbers after RANGE are the min and max distance from the 0 of the cell along the non periodic direction in atomic units.
The same spacing from the priodic dicrections is used to generate the points.

You can find more referneces on this at page 322 of the user manual.

Hope this helps!

Chhatra

Thankyou so much. It worked perfectly. This is a big help