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shankar1729 / jdftx

JDFTx: software for joint density functional theory
http://jdftx.org
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Is it possible for jDFTX to perform structural optimization and transition state search calculations under constant potential directly? #367

Open diaojiaz opened 2 weeks ago

diaojiaz commented 2 weeks ago

Is it possible for jDFTX to perform structural optimization and transition state search (NEB) calculations under constant potential conditions directly? the tutorial https://jdftx.org/FixedPotential.html only has a static calculation example. could someone provide some examples? thank you very much

shankar1729 commented 2 weeks ago

For structural optimization, just add ionic-minimize as shown in previous tutorials.

For NEB, you can do this through the ASE interface. We have some examples in the BEAST workshops: https://beast-echem.org/workshops/ using a wrapper code GC-NEB on top of ASE, but you can also run t his through ASE fairly easily.