UT theoretical chemistry code forum

1. Yes, you can grep the OUTCAR(s) to determine the magnetization.

2. You need to determine if DFT+U and/or spin polarization are important for your calculation. My point is just that your NEB calculation needs to be consistent with your endpoints.

This may help. In the attached, I reconverged your endpoints (min1a.tar.gz and min2a.tar.gz) and then did an NEB calculation between them. I used more reasonable settings (regular potentials, ENCUT~300eV, KPOINTS=2x2x2, prec=Normal, LREAL=Auto) and was able to complete these calculations in a couple...

Your endpoints should be relaxed with the same settings as your band. You endpoints appear to be spin polarized with +U and your band has neither.

I think that you are right. We have one more DOS file than the number of atoms because of DOS0 and so $NumDOS is the number of atoms plus 1.

I've updated the doslplot.pl script where the local dos plots are scaled by ($NumDOS-1)

I think it has to do with the magnetic moment. You have a completely different magnetic state in our transition state structure. By default, vasp starts with a very high magnetic moment and then attempts to relax it. If/when it gets stuck in a local minimum, (a problem which is exacerbated with DFT+...

The factor of 5 should be equal to the total number of atoms in your system. If I remember correctly, this factor scales the local dos plots so that they can be directly compared to the total DOS, which is not scaled.

Hi Jinfan, First, apologies for the slow response. I have been distracted by an update of our codes from python2 -> 3, which is hopefully now almost done. So, there are a few odd things about your input files. First, the eon program should be run directly on the master node - not through the queuing...

You don't have our VTSTcode linked into your vasp binary.

The current run would be fine.

Can you attach a copy of the completed run?

Start by further minimizing your initial and final state structures - they do not appear stable to me.

If you post a .tar.gz file of the calculation (without CHG* WAV* files), I can take a look.

done

Yes, for sure. In fact, I currently strip the revision number. Instead, I will change it so that the download contains the version.
Thanks for note.

This is a strange path. I see that H is moving on the MoTe2 surface. But then there is also a shift between the layers and even a rearrangement of the atoms in the bottom layer. If you are trying to calculate H diffusion on the surface, you need different endpoints. For example, you could take your ...