Author Topic: Atoms Shifting to one end  (Read 137 times)

computational

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Atoms Shifting to one end
« on: November 02, 2018, 05:47:46 PM »
Hi,
I have 9 VASP files and am trying to make an animation out of it. While viewing the animation, the 9th animation suddenly shifts to the left end. Has Ovito shown this behavior before?
Looking forward to a reply.
Thanks
Anuja

Alexander Stukowski

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Re: Atoms Shifting to one end
« Reply #1 on: November 04, 2018, 07:15:20 AM »
Hi Anuja,
So far, I don't have an explanation for this behavior. Can you send us the data files (or attach them to a reply posting) and tell us how to reproduce the problem?
Thanks.
-Alex

Alexander Stukowski

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Re: Atoms Shifting to one end
« Reply #2 on: November 07, 2018, 08:38:07 AM »
Thanks for sending me the POSCAR files. The simulation cell flips in the 9th frame, because the corresponding POSCAR file contains a cell matrix with negative elements (which is not the case for the first 8 files):
Code: [Select]
C
1.0
 -2.464513105012   0.000000374102  -0.000000000000
  0.000000620222   4.267423898079  -0.000000000000
 -0.000000000000  -0.000000000000 -19.658225471601
Ovito is operating normally, I would say. This likely is an error in the code that wrote the POSCAR files.

-Alex

computational

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Re: Atoms Shifting to one end
« Reply #3 on: November 10, 2018, 10:14:41 AM »
Thanks for the clarification.

computational

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Re: Atoms Shifting to one end
« Reply #4 on: November 10, 2018, 11:35:17 AM »
Hi,
Is it possible to change the cell geometry for multiple files using Ovito?
For e.g. I am trying to change the Cell Vector 3 from 20 \AA to 3 \AA in all the VASP files using Ovito. Can I do it for all the files simultaneously? If yes, then how?
Thanks

Constanze Kalcher

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Re: Atoms Shifting to one end
« Reply #5 on: November 13, 2018, 10:15:34 AM »
Hi,
yes, you could apply the Affine Transformation modifier to your data and then export the files via the File Export function.

-Constanze

computational

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Re: Atoms Shifting to one end
« Reply #6 on: November 14, 2018, 08:22:31 AM »
Thanks