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Hello, I have a question about converting stress data from CP2K using dpdata. In the 'dpdata/dpdata/cp2k/output.py' file the default stress unit of CP2K is mentioned as GPa. However, in my CP2K files ('.log' and '.stress') I'm having the stress and pressure units as bar (1e-4 GPa). Is there a reason for this discrepancy? Thanks for the help! |
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Answered by
hanao2
Feb 23, 2025
Replies: 1 comment
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I guess I found the answer to this by reading discussion #322. Thank you! |
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hanao2
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I guess I found the answer to this by reading discussion #322. Thank you!