Search found 27 matches
- Sun Jan 21, 2018 4:33 pm
- Forum: VTSTTools
- Topic: EDWAV error only when using VTST (VASP 5.4.1)
- Replies: 4
- Views: 24271
EDWAV error only when using VTST (VASP 5.4.1)
If I try to optimize a structure using a VASP 5.4.1 build without VTST, my job runs fine. However, if I instead try to run the optimization using a VTST-enabled VASP 5.4.1 build, I get "EDWAV: internal error, the gradient is not orthogonal" within the first few electronic steps (generally ...
- Wed Jan 10, 2018 5:34 pm
- Forum: VTSTTools
- Topic: Optimizers for volume relaxations
- Replies: 2
- Views: 12301
Re: Optimizers for volume relaxations
Thanks for the info. That's good to know!
- Wed Jan 10, 2018 2:57 am
- Forum: VTSTTools
- Topic: Optimizers for volume relaxations
- Replies: 2
- Views: 12301
Optimizers for volume relaxations
Is it possible to use the optimizers built into VTSTTools (i.e. with the IOPT keyword argument) while doing a volume relaxation in VASP? I tried to do so but the volume remains the same despite setting ISIF = 3.
- Mon Dec 18, 2017 7:35 am
- Forum: VTSTTools
- Topic: NEB -> CI-NEB -> Dimer (forces continually increasing)
- Replies: 3
- Views: 16044
Re: NEB -> CI-NEB -> Dimer (forces continually increasing)
I should add that I think the CI-NEB run ended up capturing some sort of hopping mode of the radical instead of the H-abstraction barrier, unfortunately. That being said, the general idea of using a greater number of images (and a robust optimizer) will go a long way.
- Sun Dec 17, 2017 6:16 pm
- Forum: VTSTTools
- Topic: NEB -> CI-NEB -> Dimer (forces continually increasing)
- Replies: 3
- Views: 16044
Re: NEB -> CI-NEB -> Dimer (forces continually increasing)
Thank you very much for the helpful reply. I really appreciate it, as I've run into very similar issues with other TS I've searched for with this system. I ended up very recently coming to the same conclusion you did - that the number of atoms that move between the initial and final state makes it d...
- Wed Dec 13, 2017 10:51 pm
- Forum: VTSTTools
- Topic: NEB -> CI-NEB -> Dimer (forces continually increasing)
- Replies: 3
- Views: 16044
NEB -> CI-NEB -> Dimer (forces continually increasing)
I am trying to find a TS involving H-abstraction. I optimized the proposed initial and final state. I then did an NEB calculation. The MEP looked appropriate -- the endpoints are the local minima and there is a single local maximum between them. I tried to use the dimer method from the interpolated ...
- Mon Dec 11, 2017 8:53 pm
- Forum: VTSTTools
- Topic: Using NEB method with gas-phase species
- Replies: 1
- Views: 9262
Using NEB method with gas-phase species
How does one use the NEB method to find a transition state where the reactants or products consist of an isolated gas-phase species? For instance, I'm looking at a paper where isobutane reacts with a surface H on HZSM-5, resulting in gas-phase H2 and a surface-bound isobutyl radical. It's unclear to...
- Tue Dec 05, 2017 7:54 pm
- Forum: VTSTTools
- Topic: TS from dimer method - making sure it connects reactant/product
- Replies: 2
- Views: 9970
Re: TS from dimer method - making sure it connects reactant/product
Fantastic, thank you! That will work perfectly.
- Tue Dec 05, 2017 4:48 pm
- Forum: VTSTTools
- Topic: TS from dimer method - making sure it connects reactant/product
- Replies: 2
- Views: 9970
TS from dimer method - making sure it connects reactant/product
Is there any way to confirm that a TS found via the dimer method (e.g. after a rough NEB run) does indeed connect the proposed reactant and product?
- Fri Dec 01, 2017 5:20 pm
- Forum: VTSTTools
- Topic: Handling early vs. late TS with NEB methods
- Replies: 2
- Views: 10129
Re: Handling early vs. late TS with NEB methods
I see. Thanks for the reply!
- Thu Nov 30, 2017 8:40 pm
- Forum: VTSTTools
- Topic: Handling early vs. late TS with NEB methods
- Replies: 2
- Views: 10129
Handling early vs. late TS with NEB methods
I will preface this by saying that I still need to do a bit of reading about the NEB method, so I apologize in advance if this is incompatible with the underlying methodology of the technique. Is it possible to use the NEB method as implemented in VTSTTools to weight one side of the MEP more than th...
- Sat Oct 14, 2017 4:32 am
- Forum: Bader
- Topic: Bader v. 1.02
- Replies: 2
- Views: 18184
Bader v. 1.02
I downloaded the most recent Linux binary on the website, but upon running ./bader -h, it says that it is a 1.0 version from January of this year. Is it just that the version numbering hasn't been updated, or is the binary not up-to-date on the website?