Search found 1779 matches

by graeme
Fri Oct 19, 2018 2:43 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 9
Views: 35

Re: The command "chgsplit.pl CHGCAR" freezes

It doesn't look like a spin polarized charge density; there is only one data set in the CHGCAR file corresponding to the total charge.
by graeme
Fri Oct 19, 2018 1:44 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 9
Views: 35

Re: The command "chgsplit.pl CHGCAR" freezes

I don't see any problem. Here is the output of my calculations and the ACF.dat file, following that. graeme@fri:~/tmp> bader CHGCAR -ref CHGCAR_sum GRID BASED BADER ANALYSIS (Version 1.03 11/13/17) OPEN ... CHGCAR VASP5-STYLE INPUT FILE DENSITY-GRID: 96 x 72 x 288 CLOSE ... CHGCAR RUN TIME: 1.67 SEC...
by graeme
Thu Oct 18, 2018 1:00 pm
Forum: VTSTTools
Topic: How to use the script?
Replies: 5
Views: 40

Re: How to use the script?

Start by relaxing both the initial and final states with the same cell shape.

It is possible to do NEB calculation in which the cell changes shape (the solid-state NEB), but it is more difficult to understand the energy barriers. As a beginner, start simple.
by graeme
Thu Oct 18, 2018 12:57 pm
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 9
Views: 35

Re: The command "chgsplit.pl CHGCAR" freezes

also the AECCAR0 and AECCAR2 please

and these are relatively small files - there should not be any problems with memory.
by graeme
Thu Oct 18, 2018 2:40 am
Forum: VTSTTools
Topic: How to use the script?
Replies: 5
Views: 40

Re: How to use the script?

try:

export PATH = me/vasp/vtstscripts:$PATH

If you need more help with these kinds of issues, see if there is someone in your lab who has some basic linux experience.
by graeme
Thu Oct 18, 2018 1:19 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 9
Views: 35

Re: The command "chgsplit.pl CHGCAR" freezes

Maybe; if you post the files, I can check.
by graeme
Wed Oct 17, 2018 12:20 pm
Forum: VTSTTools
Topic: How to use the script?
Replies: 5
Views: 40

Re: How to use the script?

Download the script into a directory and put the directory in your path. Then you can run the script from anywhere.
by graeme
Thu Oct 11, 2018 9:42 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 90

Re: Charge partitioning issues in cell with vacuum

And here is the valence charge, showing charge below the surface layer.
Screen Shot 2018-10-11 at  4.40.45 PM.png
Screen Shot 2018-10-11 at 4.40.45 PM.png (94.43 KiB) Viewed 83 times
You might want to double check these calculations using the Li_sv potentials, which should have all three electrons treated as valence.
by graeme
Thu Oct 11, 2018 9:38 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 90

Re: Charge partitioning issues in cell with vacuum

I don't know about the chemistry of metallic Li, but I can see from the charge density (attached) that there is a significant region of charge below the surface atoms which is being associated with the surface atoms in the Bader decomposition.
Screen Shot 2018-10-11 at  4.36.13 PM.png
Screen Shot 2018-10-11 at 4.36.13 PM.png (69.28 KiB) Viewed 83 times
by graeme
Thu Oct 11, 2018 7:50 pm
Forum: Bader
Topic: Charge partitioning issues in cell with vacuum
Replies: 5
Views: 90

Re: Charge partitioning issues in cell with vacuum

If you can post the charge density files, I can take a look.
by graeme
Thu Oct 11, 2018 5:43 pm
Forum: VTSTTools
Topic: Endpoints symmetry for NEB calculations
Replies: 2
Views: 45

Re: Endpoints symmetry for NEB calculations

It's fine to relax your endpoints with symmetry as long as you are sure that the structure will not relax further if the symmetry constraint is lifted. But then, yes, turn off symmetry for the NEB calculation.
by graeme
Thu Oct 11, 2018 2:32 pm
Forum: Bader
Topic: Number of data grids not match with each other
Replies: 3
Views: 58

Re: Number of data grids not match with each other

Sorry, I don't know; you are on your own with Gaussian.
by graeme
Thu Oct 11, 2018 12:00 pm
Forum: Bader
Topic: Number of data grids not match with each other
Replies: 3
Views: 58

Re: Number of data grids not match with each other

See if you can set the grid explicitly in your calculation. In vasp, for example, this is with the NGXF, NGYF and NGZF variables.
by graeme
Mon Oct 08, 2018 1:26 pm
Forum: VTSTTools
Topic: NEB still not convergence
Replies: 2
Views: 78

Re: NEB still not convergence

You should think carefully about the transition that you are trying to calculate. It is certainly possible to find bulk solid-solid phase transitions with the NEB, but you have set up a solid-solid phase transition in a very thin layer of a material. I think that it is very unlikely that there will ...