Hello! I am attempting to use a ML_FF file to perform NEB calculations. I am running into some issues because I am trying to make two pictures (I have 4 subdirectories) but the calculations are only being run for the first (01) image. I am wondering if something is wrong with my INCAR or if MLFF is not compatable witht this type of NEB calculation. I have attached the results form my run minus the ML_FF file that was in the directory and in each subdirectory. I have also removed the large output files (WAVECAR, CHGCAR) from the 01 subdirectory.
Thank you so much!
NEB calculations using MLFF
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melissa_sanseverino
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NEB calculations using MLFF
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alex
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Re: NEB calculations using MLFF
Hello Melissa,
IBRION = 5 switches on numerical frequency analysis. So you'll not coming to the NEB part at all.
Cheers,
alex
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melissa_sanseverino
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Re: NEB calculations using MLFF
Alex,
Thank you for the advice! I just changed the INCAR to IBRION =3 but the NEB calculation is still not running for in the subdirectory 02.
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marie-therese.huebsch
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Re: NEB calculations using MLFF
Hello,
In principle, NEB works with MLFF. From the INCAR file you have provided, it seems you are using Transition State Tools for VASP which are provided by Henkelman group (and not by VASP).
We can offer help for the VASP internal implementation of nudge elestic bands, see the Wiki documentation or the tutorial. However for support for TST VASP please contact the Henkelman group.
Best regards,
Marie-Therese