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I'm not sure if this is an appropriate question for Chemistry.SE, but I'm taking a stab. I'm running ab initio MD calculations in VASP and I'm trying to optimize different input tags. On the VASP website, it says that the MAXMIX tag should be set to at least 3 times as large as the number of electronic iterations required to converge the first step. I tried doing this, but I didn't see any speed up and instead a significant slow down. I'm wondering if anyone else has encountered this issue.

The system that I'm simulating is a silicon supercell in contact with water.

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    $\begingroup$ This site seems to be more up to date and detailed. cms.mpi.univie.ac.at/wiki/index.php/MAXMIX . Based on what they say here, it seems like getting a speed up from this setting is relatively system dependent (I have never used VASP so take this with a big grain of salt). It may help users who know more about VASP to have a better sense of what your system is. $\endgroup$ – Tyberius Feb 13 at 15:39
  • $\begingroup$ @Tyberius Thank you. I suppose you are right, I can't think of any other reason. Thanks! $\endgroup$ – user34801 Feb 14 at 15:32

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