Search found 1861 matches

by graeme
Thu Nov 14, 2019 4:43 pm
Forum: VTSTTools
Topic: vef.py and vef.pl
Replies: 2
Views: 43

Re: vef.py and vef.pl

The newer version of vasp was not built with our vtstcode, which is why that force information is not printed. You can grep the OUTCAR for VTST to check if that code was compiled with your version of vasp. The difference between vef.pl and vef.py is subtle. The vef.pl script is fine. The vef.py scri...
by graeme
Tue Nov 12, 2019 4:02 pm
Forum: VTSTTools
Topic: Unable to understand nebbarrier.pl result
Replies: 1
Views: 7

Re: Unable to understand nebbarrier.pl result

This is most likely because you don't have the VTST code linked into your vasp binary. You can grep the OUTCAR for VTST to check.
by graeme
Thu Oct 17, 2019 5:52 pm
Forum: VTSTTools
Topic: Energetically lower transition state leads to nonphysical KRA
Replies: 3
Views: 546

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: 421

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: 421

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: 211

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: 546

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: 211

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: 762

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: 668

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: 668

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: 668

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: 421

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: 736

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.