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Hi Colleagues,
I tried to run freq1 and freq2 of these examples in the tutorial for IDM calculations (https://www.vasp.at/tutorials/latest/tr ... tes/part1/). When including the ML_FF tags, it gives an error message "ML_FF is missing". Without the tags of ML_FF, it runs nicely. So, I have installed VASP.6.5.1 successfully including the machine learning parts. I have attached files for you.
Best Regards,
Manoj.
Dear Manoj,
Thank you for your question.
In this tutorial you should download a pre-trained machine-learned force field. The link to download the force field is shown in the very begging of the tutorial. Did you copy this file into your working directory?
Best wishes,
Alexey
Hi Alexey,
Yeah, I have copied the files to my working directly, and without ML_FF keywords, it worked. But I need to use the ML_FF for the simulations. So, how can I run the frequency with these MLFF tags.
Thank you.
Best regards,
Manoj.
In order to be able to run this exercies you need to have a copy of the ML force field in the working directory, i.e., e02_IDM/freq1.
The force field can be found here. For e02_IDM we need the file MLFF_e02/ML_FFN.bz2. This ML_FFN.bz2 file should be decompressed (bzip2 -d ML_FFN.bz2) and then the file ML_FFN should be renamed to ML_FF and copied to your working directory e02_IDM/freq1.
I hope that helps.
Great. Thank you and appreciate for this information. If we run the different systems for IDM and frequency calculations (I need to use MLFF tags), first we train these systems to obtain the ML_FNN file for next simulations, is this right? Could you please share the examples, tutorials or codes for the training.
Thanks.
Best Regards,
Manoj.
Correct. If you want to perform IDA with MLFF on a different system you would first need to generate a force field for your system. Here you can find a tutorial for generating force fields.