Author Topic: What's the default radius for atom  (Read 443 times)

zhoukejustin

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What's the default radius for atom
« on: January 14, 2018, 09:09:41 AM »
Dear all,

What's the default radii for atoms in OVITO?

For H the radius is 0.46, O is 0.74. It's not Van Der Waals Radius nor atomic radius.

Best,
Justin Zhou

Alexander Stukowski

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Re: What's the default radius for atom
« Reply #1 on: January 14, 2018, 12:41:49 PM »
Dear Justin,

The default atom radii of OVITO are predefined in this source file. The radius values match those used by the VESTA software. Here, the radii/colors are defined in the file elements.ini that is part of the VESTA distribution. It's likely that OVITO's defaults were taken from there.

However, it's still unclear what the physical meaning of these radius values is. I'm not sure, I must admit.

If you have the feeling that these default values are not reasonable or should be replaced with something better, please let me know. I would be willing to replace them if it makes sense.

-Alex

zhoukejustin

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Re: What's the default radius for atom
« Reply #2 on: January 15, 2018, 04:54:48 AM »
Dear Justin,

The default atom radii of OVITO are predefined in this source file. The radius values match those used by the VESTA software. Here, the radii/colors are defined in the file elements.ini that is part of the VESTA distribution. It's likely that OVITO's defaults were taken from there.

However, it's still unclear what the physical meaning of these radius values is. I'm not sure, I must admit.

If you have the feeling that these default values are not reasonable or should be replaced with something better, please let me know. I would be willing to replace them if it makes sense.

-Alex

Dear Alex,

Thanks your reply.

But the atomic radii are different with the data from WIKI (https://en.wikipedia.org/wiki/Atomic_radius) and Crystalmaker  (http://www.crystalmaker.com/support/tutorials/crystalmaker/atomic-radii/index.html).

For example, the atomic radius of O atom is 0.74 Å in OVITO or VESTA. The value is larger than the value from above two resources.

Maybe the more reasonable radii should be updated. While the default radii in OVITO is look beautiful.

Justin