Search found 1721 matches

by graeme
Fri Jul 20, 2018 1:54 am
Forum: eOn
Topic: Missing false_boinc.h
Replies: 1
Views: 4

Re: Missing false_boinc.h

This is my fault. I recently tried to remove all boinc dependencies in eon and I forgot some of the potentials.
Version 2366 should have fixed this problem.
by graeme
Wed Jul 11, 2018 2:14 pm
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 283

Re: the generated MODCAR is zero bit

Neither of these are correct. 1. Run the neb calculation. 2. Run "vfin.pl subdir" where dir is the name of the directory to store the calculation. 3. Go into that directory "cd subdir" and make sure the calculation is sensible; you can run nebresults.pl and check the output 4. From that subdir (whic...
by graeme
Wed Jul 11, 2018 2:04 pm
Forum: VTSTTools
Topic: Problems with CNEB calculatios
Replies: 3
Views: 30

Re: Problems with CNEB calculatios

My guess is that you have not linked in our vtstcode into vasp. The graph that you show appears to have zero projected forces at each image, which is why the spline is so wiggly and you are getting extra extrema along the path. Start by greping your OUTCAR file for VTST - if you don't see a line say...
by graeme
Tue Jul 10, 2018 2:12 am
Forum: VTSTTools
Topic: the generated MODCAR is zero bit
Replies: 5
Views: 283

Re: the generated MODCAR is zero bit

I can't see what is going on with this calculation. There are no OUTCARs in the 0? directories and the exts.dat file has energies of over 70 eV, which makes no sense. The way this should work is to run an NEB calculation and then simply run the neb2dim.pl script to set up a dimer calculation. There ...
by graeme
Fri Jul 06, 2018 8:59 pm
Forum: Bader
Topic: Bader charge analysis with -ref to CHGCAR_sum
Replies: 4
Views: 1952

Re: Bader charge analysis with -ref to CHGCAR_sum

The valence charge is normalized so that the sum of the values at the grid points in the CHGCAR file gives the total (valence) charge. There is no such normalization for the total charge. The integrated total charge is highly sensitive to the grid density because of the cusps at the nuclear centers....
by graeme
Fri Jul 06, 2018 8:49 pm
Forum: VTSTTools
Topic: Dynamical Matrix calc. gives different ZPE than when using IBRION = 5
Replies: 1
Views: 946

Re: Dynamical Matrix calc. gives different ZPE than when using IBRION = 5

The first calculation does not make sense in terms of the number of negative modes. I would need to see that calculation to see what might be going wrong. The typical problems are related to the displacement size, which should be on the order of 0.01 - 0.001 Ang, accurate forces with ediff=1e-8, and...
by graeme
Thu Jul 05, 2018 3:23 am
Forum: VTSTTools
Topic: to prepare the MODECAR for a bond rotation TS
Replies: 2
Views: 1250

Re: to prepare the MODECAR for a bond rotation TS

If you have an NEB calculation (even a rough one) you can use our neb2dim.pl script to generate a dimer calculation with a MODECAR file aligned along the reaction coordinate at the interpolated saddle position.
by graeme
Wed Jul 04, 2018 3:43 am
Forum: Bader
Topic: Bader charge analysis with -ref to CHGCAR_sum
Replies: 4
Views: 1952

Re: Bader charge analysis with -ref to CHGCAR_sum

the command "bader CHGCAR -ref CHGCAR_sum" will determine the Bader volumes from the CHGCAR_sum file but then integrate the charge from the CHGCAR file in those Bader volumes. The total charge should be accurate, because the normalization of the CHGCAR file is based upon the sum of the charge densit...
by graeme
Tue Jul 03, 2018 1:22 pm
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 2345

Re: Bader code paused during an analysis

There needs to be reasonable charge density files from vasp for this analysis to work. But again, I don't know what's going wrong with vasp or how to fix it - I've just seen this problem before (you can find similar posts on this forum). This problem needs to be addressed by the VASP folks - you can...
by graeme
Tue Jul 03, 2018 2:44 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 2345

Re: Bader code paused during an analysis

It's a problem with the core charges written in the AECCAR files. In the snapshot, you can see lines of oscillating charge density leading from the atomic cores along the grid directions. I've seen this before, but I don't know the reason. Not only does this make the Bader analysis take a very long ...
by graeme
Fri Jun 29, 2018 2:55 pm
Forum: VTSTTools
Topic: neb/cineb calculation problem
Replies: 3
Views: 1564

Re: neb/cineb calculation problem

Check the message at the end of the ??/OUTCAR files:

Must set IOPT = 3 or 7 when using ISIF = 3
Alternatively, use the vasp optimizers

I don't know why you have ISIF 3 set, but unless you really know what you are doing (i.e., using the solid state NEB) switch ISIF to 2 and it should run.
by graeme
Wed Jun 27, 2018 8:24 pm
Forum: VTSTTools
Topic: NEB with VASP vdw correction
Replies: 1
Views: 959

Re: NEB with VASP vdw correction

There should not be any coupling between VDW and the VTST code. Did you try to converge without the VDW interactions?

If you post the calculation, I can take a look at it.
by graeme
Tue Jun 26, 2018 2:26 pm
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 2345

Re: Bader code paused during an analysis

Please attach the CHGCAR, AECCAR0 and AECCAR2 files. Also, make sure the the electronic structure is converged. If it requires more than 60 iterations, increase NELM. One more thing: load up the CHGCAR_sum file in a visualization program like vesta and see if it looks physically reasonable. For some...
by graeme
Wed Jun 20, 2018 4:46 pm
Forum: Bader
Topic: Points assigned to a maxima
Replies: 3
Views: 1487

Re: Points assigned to a maxima

Every entry in that Atindex.dat file corresponds to a cell of charge density, just as would be specified in the CHGCAR file, but instead of the value of the charge density, it contains the atom number to which that cell was assigned by the Bader analysis.
by graeme
Wed Jun 20, 2018 3:08 pm
Forum: Bader
Topic: Points assigned to a maxima
Replies: 3
Views: 1487

Re: Points assigned to a maxima

If you use the "-p atom_index" or "-p bader_index" the bader code will write a charge density like file with all the points assigned to each atom or each charge density maximum.