Search found 1859 matches

by graeme
Thu Oct 17, 2019 5:52 pm
Forum: VTSTTools
Topic: Energetically lower transition state leads to nonphysical KRA
Replies: 3
Views: 60

Re: Energetically lower transition state leads to nonphysical KRA

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.
by graeme
Tue Oct 15, 2019 10:40 pm
Forum: VTSTTools
Topic: CI-NEB not converging
Replies: 4
Views: 157

Re: CI-NEB not converging

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...
by graeme
Tue Oct 15, 2019 8:52 pm
Forum: VTSTTools
Topic: CI-NEB not converging
Replies: 4
Views: 157

Re: CI-NEB not converging

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.
by graeme
Tue Oct 15, 2019 2:50 pm
Forum: VTSTTools
Topic: Variable $NumDOS in doslplot.pl
Replies: 3
Views: 27

Re: Variable $NumDOS in doslplot.pl

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)
by graeme
Mon Oct 14, 2019 11:23 pm
Forum: VTSTTools
Topic: Energetically lower transition state leads to nonphysical KRA
Replies: 3
Views: 60

Re: Energetically lower transition state leads to nonphysical KRA

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+...
by graeme
Mon Oct 14, 2019 8:13 pm
Forum: VTSTTools
Topic: Variable $NumDOS in doslplot.pl
Replies: 3
Views: 27

Re: Variable $NumDOS in doslplot.pl

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.
by graeme
Thu Oct 10, 2019 8:41 pm
Forum: eOn
Topic: how to submit job for eon with vasp
Replies: 1
Views: 386

Re: how to submit job for eon with vasp

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...
by graeme
Wed Oct 02, 2019 2:52 pm
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 364

Re: Strange problem with nebef.pl/nebspline.pl

You don't have our VTSTcode linked into your vasp binary.
by graeme
Wed Oct 02, 2019 12:41 pm
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 364

Re: Strange problem with nebef.pl/nebspline.pl

The current run would be fine.
by graeme
Tue Oct 01, 2019 11:00 pm
Forum: VTSTTools
Topic: Strange problem with nebef.pl/nebspline.pl
Replies: 6
Views: 364

Re: Strange problem with nebef.pl/nebspline.pl

Can you attach a copy of the completed run?
by graeme
Thu Sep 26, 2019 12:03 pm
Forum: VTSTTools
Topic: CI-NEB not converging
Replies: 4
Views: 157

Re: CI-NEB not converging

Start by further minimizing your initial and final state structures - they do not appear stable to me.
by graeme
Tue Sep 03, 2019 12:55 pm
Forum: VTSTTools
Topic: Daily Deals: An Innovative Shopping Fashion That Valued For Money
Replies: 0
Views: 366

Re: Convergence problem of SS-NEB

If you post a .tar.gz file of the calculation (without CHG* WAV* files), I can take a look.
by graeme
Fri Aug 30, 2019 7:18 pm
Forum: VTSTTools
Topic: Please append version numbers to tarballs
Replies: 2
Views: 312

Re: Please append version numbers to tarballs

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.
by graeme
Thu Aug 29, 2019 4:44 pm
Forum: VTSTTools
Topic: Forces are not getting converged
Replies: 1
Views: 301

Re: Forces are not getting converged

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 ...