Search found 2255 matches
- Tue May 02, 2023 4:56 pm
- Forum: VTSTTools
- Topic: Error reading item 'IOPT' from file INCAR.
- Replies: 9
- Views: 26073
Re: Error reading item 'IOPT' from file INCAR.
IOPT should be an integer; I see it set as 0.2 in your INCAR.
- Wed Apr 26, 2023 1:51 am
- Forum: Bader
- Topic: About the atomic partitioning volume
- Replies: 3
- Views: 31011
Re: About the atomic partitioning volume
Ah, yes, I see what you mean! Ok, I have no idea what the code will do if the atoms in the CHGCAR being analyzed and the reference are different - I just never considered that as a possibility. Ideally our code should flag that as an error and not allow it, but again, I just didn't think about that ...
- Tue Apr 25, 2023 1:00 pm
- Forum: Bader
- Topic: About the atomic partitioning volume
- Replies: 3
- Views: 31011
Re: About the atomic partitioning volume
The way that you have described how you are determining atomic spins looks correct to me. The atomic volumes should only depend upon the CHGCAR_sum file and not the CHGCAR_spin. Maybe double check the test where you found this was not the case. If you are pretty sure of your result, I would like to ...
- Sat Apr 22, 2023 4:34 pm
- Forum: Bader
- Topic: algorithm showed in the article called; A fast and robust algorithm for Bader decomposition of charge density"
- Replies: 1
- Views: 17022
Re: algorithm showed in the article called; A fast and robust algorithm for Bader decomposition of charge density"
If you increase your grid density, you should see linear convergence in the Bader charges. If you use the -b weight method of Trinkle you should see quadratic convergence.
- Fri Apr 21, 2023 2:28 am
- Forum: VTSTTools
- Topic: Questions about DynMat calculation of gas-phase methanol
- Replies: 16
- Views: 26129
Re: Questions about DynMat calculation of gas-phase methanol
I can't make any sense of just a list of frequencies. If you tar.gz the calculation, I might be able to say something useful.
- Thu Apr 20, 2023 4:01 am
- Forum: VTSTTools
- Topic: How NEB works when atoms are fixed?
- Replies: 3
- Views: 5792
Re: How NEB works when atoms are fixed?
Let's forget about the solid state optimization for now - it is not important. So I'm not sure that we are on the same page in terms of how the calculation is done. My suggestion is to find a cell geometry that you are happy with and then fix it - just the cell parameters, not the atoms. Now you can...
- Sat Apr 15, 2023 3:54 pm
- Forum: VTSTTools
- Topic: Questions about DynMat calculation of gas-phase methanol
- Replies: 16
- Views: 26129
Re: Questions about DynMat calculation of gas-phase methanol
Well, I have no information about the system and so I can't say much. Typically, if you relax all of the atoms then you should have positive frequencies, however, if you have all atoms free and you have a nice set of positive frequencies and those three near-zero frequencies, they could correspond t...
- Fri Apr 14, 2023 11:24 pm
- Forum: VTSTTools
- Topic: Questions about DynMat calculation of gas-phase methanol
- Replies: 16
- Views: 26129
Re: Questions about DynMat calculation of gas-phase methanol
I would suggest checking both convergence of the structure and the frequencies as a function of sigma. So what I mean by that is to reduce sigma, re-optimize and then recalculate frequencies and check for convergence. But this is not typically a difficult parameter to converge - as long as you see o...
- Thu Apr 13, 2023 2:30 pm
- Forum: VTSTTools
- Topic: How NEB works when atoms are fixed?
- Replies: 3
- Views: 5792
Re: How NEB works when atoms are fixed?
I'm not sure that I entirely understand the question. There is no sense to an NEB calculation when all the atoms are fixed (with a very small caveat that it is possible to do a solid state optimization of the cell with atoms fixed in relative coordinates). You certainly can have fixed atoms in an NE...
- Thu Apr 06, 2023 12:39 am
- Forum: VTSTTools
- Topic: vasp6.4 and VTST - different from 6.3 instructions?
- Replies: 2
- Views: 5647
Re: vasp6.4 and VTST - different from 6.3 instructions?
First thank you for the note - it is great to have feedback! I think that the instructions for vasp.6.4 are correct. I recently built vasp across quite a few different machines including both for cpu and gpu. Currently, dynamic.F is not being linked in and so does not need to be in the object list. ...
- Wed Apr 05, 2023 9:13 pm
- Forum: VTSTTools
- Topic: Optimizer IOPT=2
- Replies: 4
- Views: 3772
Re: Optimizer IOPT=2
no, just run nebmake.py in the same way that you would nebmake.pl - it will apply the IDPP
- Wed Apr 05, 2023 2:09 pm
- Forum: VTSTTools
- Topic: Optimizer IOPT=2
- Replies: 4
- Views: 3772
Re: Optimizer IOPT=2
Yes, but you may need to set MaxMove to a smallish value to keep the initial steps in the optimization stable.
But better would be to use the nebmake.py script, which will apply the IDPP method and try to keep the bond lengths more constant in your initial band.
But better would be to use the nebmake.py script, which will apply the IDPP method and try to keep the bond lengths more constant in your initial band.
- Mon Apr 03, 2023 1:11 pm
- Forum: VTSTTools
- Topic: About NEB calculations
- Replies: 2
- Views: 3028
Re: About NEB calculations
You need to reorder the atoms between your initial and final states so that only one atom is moving, rather than half of them.
- Thu Mar 30, 2023 5:09 pm
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 8788
Re: energy of images
it looks reasonable
- Fri Mar 24, 2023 2:31 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 8788
Re: energy of images
ok, so use those endpoints.