What is the unit of volume printed in output

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subho mallick

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Sep 18, 2021, 11:45:30 PM9/18/21

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Dear i-PI users,

I am using i-PI to run simulations using Mb-pol. I have a doubt about the unit of volume printed in the output file. I am guessing that it may be cc/mol, but not sure. Can anyone please help me to clear this issue?

Thanks in advance.

Subhasish

marc.ri...@gmail.com

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Sep 19, 2021, 10:05:40 AM9/19/21

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That depends on the units you have set in your input (XML) file, I think. Can you paste your XML file here?

Michele Ceriotti

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Sep 19, 2021, 11:10:02 AM9/19/21

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As a general rule, unless otherwise specified all i-PI inputs, outputs and internals are in atomic units - so if you didn't override the default in the output file - the volume is in bohrradius**3.