Queries about input and output files, running specific calculations, etc.
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KWH
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#1
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by KWH » Fri Nov 28, 2025 10:10 pm
I am experiencing a large force drift independent of ENCUT (500 eV to 700 eV) even though the force is optimized to 0.025 eV/A. This occurs for several systems (both adsorbate and free molecule) and does not appear to depend on my fixing some of the substrate coordinates. In the example files I have attached, these are molecule calculations with no fixed coordinates and ENCUT = 500, 550, and 700 eV.
Any advice that will allow me to eliminate the drift (or that indicates it is not a problem) will be appreciated.
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fabien_tran1
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#2
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by fabien_tran1 » Tue Dec 09, 2025 12:37 pm
Sorry for the late answer. It is not always easy to determinate the origin of a drift in the forces. We will try to figure out if there is an obvious reason in your particular case.
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KWH
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#3
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by KWH » Thu Jan 01, 2026 12:21 am
Hello Fabien. Any luck with figuring out the origin of my drift?
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fabien_tran1
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#4
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by fabien_tran1 » Wed Jan 07, 2026 10:55 am
Hi, unfortunately not yet. I will try to go back to this problem as soon as possible.