Search found 1991 matches

by graeme
Wed Jun 23, 2021 12:50 am
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 20

Re: multiple definition error

Great to hear when things work out.
by graeme
Tue Jun 22, 2021 11:03 pm
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 20

Re: multiple definition error

Ok, so first, you are right that bfgs.F is our file - I had forgotten about that! I think the problem is that you have somehow included the VTST objects twice. If you look at your link line, you can see: ... bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o fire.o lanczos.o neb.o qm.o opt....
by graeme
Tue Jun 22, 2021 7:21 pm
Forum: Bader
Topic: CHGCAR file
Replies: 8
Views: 12588

Re: CHGCAR file

There is no post process or rearranging. A statement such as:

READ(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXC),NY=1,NGYZ),NZ=1,NGZC)

will load all the data into the 64x64x64 array C.

Vesta will show either isosurfaces of the data or contour plot slices through the dataset.
by graeme
Tue Jun 22, 2021 4:44 pm
Forum: VTSTTools
Topic: multiple definition error
Replies: 5
Views: 20

Re: multiple definition error

Hm, this is a little strange. The file you mention, bfgs, is not a file in the vtst code. Let's just start with the basics - make sure that you got the code files from the vtstcode/vtstcode6.1 directory. Then add the vtst objects in the /src/.objects file. Importantly, do a "make clean". I...
by graeme
Tue Jun 22, 2021 3:48 pm
Forum: Bader
Topic: CHGCAR file
Replies: 8
Views: 12588

Re: CHGCAR file

If you look at my previous posts in the thread, you can see the format by which this data is written. It is a 64x64x64 data set written with 5 values per line. You could make a 64x64x64 array and read the values back in using the same type of format statement. But generally we read this data into a ...
by graeme
Sun Jun 20, 2021 2:33 pm
Forum: VTSTTools
Topic: CINEB Diverges in specific images
Replies: 5
Views: 58

Re: CINEB Diverges in specific images

Since this path has an intermediate minimum, it is really 2 paths, so having 8 images is resolving each with only 3-4. You do not need to do NEB before CINEB. I expect that the fluctuations of O2 are related to the intermediate minimum. If you minimize that and resolve the two reactions separately, ...
by graeme
Sun Jun 20, 2021 3:06 am
Forum: VTSTTools
Topic: CINEB Diverges in specific images
Replies: 5
Views: 58

Re: CINEB Diverges in specific images

Look at my standard go-to calculation using IOP=3 TIMESTEP=0.1 with 8 images. It seems to be converging, although with an intermediate minimum.
by graeme
Sat Jun 19, 2021 7:50 pm
Forum: VTSTTools
Topic: Nudged Elastic Band Calc.
Replies: 1
Views: 39

Re: Nudged Elastic Band Calc.

So, I don't believe this has to do with the VTST code. I'm actually not sure what is making the job stop, but I don't see anything related to VTST. Can you run single image calculations with the same settings? Also check for other trivial problems such as reaching your disk quota or a short time req...
by graeme
Sat Jun 19, 2021 7:43 pm
Forum: VTSTTools
Topic: Benchmark test cases for DFT program or VASP?
Replies: 1
Views: 27

Re: Benchmark test cases for DFT program or VASP?

In the recent versions of vasp, you can find a testsuite provided.
by graeme
Mon Jun 07, 2021 4:43 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 266

Re: What to run after diminit

Oh yes, I see, you want to set ICHAIN=2 following the instructions here:
http://theory.cm.utexas.edu/vtsttools/dimer.html
by graeme
Sun Jun 06, 2021 6:32 pm
Forum: VTSTTools
Topic: What to run after diminit
Replies: 4
Views: 266

Re: What to run after diminit

These scripts are set up to work with vasp, with our VTSTcode linked in.
by graeme
Sat Jun 05, 2021 5:18 am
Forum: VTSTTools
Topic: Problem compiling instanton.F
Replies: 3
Views: 280

Re: Problem compiling instanton.F

fantastic!
by graeme
Fri Jun 04, 2021 9:13 pm
Forum: VTSTTools
Topic: Single Image Dimer
Replies: 2
Views: 206

Re: Single Image Dimer

Hi Alec,
That script will generate a POSCAR configuration at the center of the dimer and then a direction along the dimer in the DISPLACECAR_sp file. So to say this a different way, the dimer will be centered at the POSCAR and aligned along the unit vector in DISPLACECAR_sp.
by graeme
Fri Jun 04, 2021 9:10 pm
Forum: VTSTTools
Topic: Problem compiling instanton.F
Replies: 3
Views: 280

Re: Problem compiling instanton.F

For version of vasp < 6, I have the vtstcode in subdirectories. In your case with vasp 5.4.4, use the files in the vtstcode5 subdirectory.
by graeme
Thu Jun 03, 2021 6:23 pm
Forum: VTSTTools
Topic: CINEB-problem-deviated from the expected path
Replies: 8
Views: 611

Re: CINEB-problem-deviated from the expected path

Yes, I know what you mean - it looks the bond breaking step occurs between images. It is possible that there is insufficient resolution in the band to resolve it. If you look at the image below, you can see that an interpolation between the images (using force information) is consistent with missing...