Search found 1831 matches

by graeme
Mon Jun 24, 2019 2:15 pm
Forum: Bader
Topic: More relaxation for Bader charge analysis
Replies: 2
Views: 49

Re: More relaxation for Bader charge analysis

Yes, that works just fine. You can relax a structure, and the charge density files will be printed at the end of the calculation.
by graeme
Mon Jun 17, 2019 1:25 pm
Forum: VTSTTools
Topic: Cl-NEB calculation problem
Replies: 3
Views: 58

Re: Cl-NEB calculation problem

Yes, that is right. The built in NEB calculator in vasp is fine, but it does not have the climbing image or NEB-aware optimizers.
by graeme
Mon Jun 17, 2019 12:45 pm
Forum: VTSTTools
Topic: Cl-NEB calculation problem
Replies: 3
Views: 58

Re: Cl-NEB calculation problem

Most likely, you do not have our vtstcode linked into your vasp binary. You can grep for "VTST" in your OUTCAR to check.
by graeme
Sun Jun 02, 2019 2:43 pm
Forum: VTSTTools
Topic: copyright?
Replies: 1
Views: 98

Re: copyright?

Yes, it is available for commercial use. Anyone can use if for any purpose.
by graeme
Fri May 31, 2019 7:39 pm
Forum: Bader
Topic: AECCAR0 has NaN value
Replies: 3
Views: 223

Re: AECCAR0 has NaN value

I can't; I don't know what is going wrong. This is a problem internal to the vasp code and it needs to be sorted out by the vasp developers.
by graeme
Sat May 25, 2019 1:18 pm
Forum: Bader
Topic: AECCAR0 has NaN value
Replies: 3
Views: 223

Re: AECCAR0 has NaN value

Yes, I have seen problems with AECCAR0 files but I don't know why it happens. This is a question for the vasp guys.
by graeme
Wed May 08, 2019 2:10 am
Forum: VTSTTools
Topic: system very near to the ground state
Replies: 4
Views: 441

Re: system very near to the ground state

Well, I see what you mean. I can reproduce the problem but I'm not sure what's going on.

I'll keep poking at it.
by graeme
Wed May 01, 2019 6:51 pm
Forum: VTSTTools
Topic: system very near to the ground state
Replies: 4
Views: 441

Re: system very near to the ground state

I would have to see more about the calculation to try to understand why the energy is dropping slowly. For example, are there soft modes in the system such as rotations or translations along which the energy changes slowly? Also, seeing the INCAR and OUTCAR would help. If you want to make a tar.gz o...
by graeme
Sun Apr 28, 2019 4:55 pm
Forum: VTSTTools
Topic: During a TS search, freeze the catalyst or not ?
Replies: 2
Views: 330

Re: During a TS search, freeze the catalyst or not ?

It sounds like you know both the initial and final states of your reaction of interest. I suggest using an NEB calculation to find the saddle point that connects them.
by graeme
Wed Apr 10, 2019 12:15 pm
Forum: Bader
Topic: Could a fractional spin number be possible
Replies: 4
Views: 647

Re: Could a fractional spin number be possible

It's true that the total spin will be an integer, but the integrated spin around an atom does not need to be.

This is similar to the charge of an atom. We typically think about formal (integer) charges, but in reality electrons do not completely localize on atoms in the solid state.
by graeme
Wed Apr 10, 2019 3:09 am
Forum: Bader
Topic: Could a fractional spin number be possible
Replies: 4
Views: 647

Re: Could a fractional spin number be possible

That seems ok to me.
by graeme
Tue Apr 09, 2019 1:25 pm
Forum: VTSTTools
Topic: how to avoid dimer search leading to TS with high barrier
Replies: 1
Views: 329

Re: how to avoid dimer search leading to TS with high barrier

There are a few strategies to focus on low barriers. One is to make small local displacements around atoms that are likely to have low barriers. In materials, this can be surface or under-coordinated atoms. In other systems, you might need to use chemical intuition to help focus on the most reactive...
by graeme
Tue Apr 02, 2019 12:14 pm
Forum: VTSTTools
Topic: [DYNAMICAL MATRIX] Format of DISPLACECAR
Replies: 1
Views: 269

Re: [DYNAMICAL MATRIX] Format of DISPLACECAR

As you say, the first three numbers indicate the amount to displace each atom. Anything written after that is ignored in the dynamical matrix calculation. In this case, it looks like the DISPLACECAR was generated by selecting atoms near atom 18. The final number is then likely the distance between e...
by graeme
Mon Apr 01, 2019 6:08 pm
Forum: tsase
Topic: bugs in neb code
Replies: 1
Views: 395

Re: bugs in neb code

Wow, thank you very much! The error in the projection algorithm is particularly worrisome. Anyway, again, thank you for the fix. I've updated the code.
by graeme
Sun Mar 17, 2019 4:10 pm
Forum: VTSTTools
Topic: negative d-band center
Replies: 1
Views: 349

Re: negative d-band center

This means that the d-band center is below the Fermi level.