Search found 1786 matches

by graeme
Fri Nov 16, 2018 1:20 pm
Forum: VTSTTools
Topic: IDPP interpolation using VTSTTools
Replies: 3
Views: 15

Re: IDPP interpolation using VTSTTools

You can use ASE to generate the band with IDPP and then use either vasp or ase with a vasp potential to relax the band.
by graeme
Thu Nov 15, 2018 9:09 pm
Forum: VTSTTools
Topic: IDPP interpolation using VTSTTools
Replies: 3
Views: 15

Re: IDPP interpolation using VTSTTools

That is correct. My understanding is that the IDPP method has been incorporated into ASE. Look for the idpp_interpolate method.
by graeme
Wed Nov 14, 2018 7:29 pm
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 3
Views: 37

Re: Problem while running bader charge Calculation

My guess is that this is a memory issue or a system limitation, such as file size or memory allocation. It seems to work fine on my laptop. Try this on some linux machine with a reasonable amount of memory. You can also check my theory to see if it works fine on a smaller file, which you can generat...
by graeme
Wed Nov 14, 2018 1:34 am
Forum: Bader
Topic: Problem while running bader charge Calculation
Replies: 3
Views: 37

Re: Problem while running bader charge Calculation

I don't see the CHGCAR or AECCAR0/2 files attached.
by graeme
Mon Nov 05, 2018 1:15 pm
Forum: VTSTTools
Topic: Force convergence problem
Replies: 2
Views: 337

Re: Force convergence problem

I would need to see the calculation to understand the problem.
by graeme
Mon Nov 05, 2018 1:14 pm
Forum: VTSTTools
Topic: No transition state found
Replies: 1
Views: 60

Re: No transition state found

It could well be that there is no barrier for CO adsorption.
by graeme
Thu Oct 25, 2018 1:59 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 1010

Re: The command "chgsplit.pl CHGCAR" freezes

And clearly, we need a print statement to indicate this problem!
by graeme
Mon Oct 22, 2018 12:07 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 1010

Re: The command "chgsplit.pl CHGCAR" freezes

yes
by graeme
Fri Oct 19, 2018 2:43 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 1010

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: 11
Views: 1010

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: 331

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: 11
Views: 1010

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: 331

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: 11
Views: 1010

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: 331

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.