Author Topic: Quantum espresso files  (Read 626 times)

computational

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Quantum espresso files
« on: October 24, 2018, 10:58:27 AM »
Hi,
Can we import quantum espresso input files in ovito?
Looking forward to a reply.
Thanks

Constanze Kalcher

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Re: Quantum espresso files
« Reply #1 on: October 24, 2018, 01:24:42 PM »
Hi,
here's the list of file formats that can be imported in OVITO 3.0.
http://ovito.org/manual_testing/usage.import.html

-Constanze

computational

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Re: Quantum espresso files
« Reply #2 on: October 25, 2018, 08:12:16 AM »
Thanks...
Is there any possibility that quantum espresso input files be supported by Ovito?
Looking forward to a reply.
Thanks

Alexander Stukowski

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Re: Quantum espresso files
« Reply #3 on: October 25, 2018, 08:36:24 AM »
Yes, we may be able to add I/O support for QE files to Ovito in the future.

I am not familiar with the QE software myself and the data file formats it uses. Would you be interested in reading just the input files of QE with Ovito, or also the output files? Perhaps you can post an example file that you would like to open with Ovito. That would be helpful.

computational

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Re: Quantum espresso files
« Reply #4 on: October 25, 2018, 01:08:10 PM »
Thanks...
It will be a great help if Ovito can read the input espresso files. At present, I have 150 QE input files and I need to animate them using Ovito. It's a big hassle for me to use a third party software to first convert all the input files to xyz or any other suitable format for Ovito.

Constanze Kalcher

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Re: Quantum espresso files
« Reply #5 on: October 25, 2018, 01:42:02 PM »
As Alexander said, it would be helpful if you provide us with an example file. Then we can look into this.

-Constanze

computational

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Re: Quantum espresso files
« Reply #6 on: October 25, 2018, 07:05:53 PM »
Thanks.
The sample file has been provided.
I hereby request you to please let me know if the above requirement can be implemented in Ovito.