Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

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hoang_tran1
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Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

#1 Post by hoang_tran1 » Thu Aug 01, 2024 3:53 pm

Running MD with these settings (in title) did not work for me. I'm using VASP 5.4.4 .. is it just not implemented? :(

Thank you~
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manuel_engel1
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Re: Step function bias (status=4 in ICONST) with Langevin thermostat (MDALGO=3)

#2 Post by manuel_engel1 » Fri Aug 02, 2024 7:16 am

Hi,

Thanks for posting on the forum. What exactly is not working? Does the calculation not produce the desired results, is it crashing or are there warnings or errors?

If you have input and output files for such a run, please upload them according to our Forum Posting Guidelines.
Manuel
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