UT theoretical chemistry code forum

I think this is a question for Zhiyao Duan: zhiyao.duan@nwpu.edu.cn

and yes, with pbc, there is no difference where you make a vacancy

you just don't have the atoms aligned properly in terms of their ordering in the initial vs final configuration:

initial

...
7.0216564942662583 7.0216564942662583 7.0216564942662583
5.7854011707769049 8.5924886671983032 8.5924886671983032
7.2130445044587432 10.0724440734540899 10 ...

If you post the second path where the IDPP does not give you a sensible initial path, I can take a look at it.

your vasp binary does not have our vtstcode linked in.
To check, you can grep for VTST in the OUTCAR file.

Instructions for compiling vasp with the vtstcode are here:
https://theory.cm.utexas.edu/vtsttools/ ... ation.html

I don't see a problem with this calculation. You do not have our code linked in so you can't use the climbing image, but otherwise it seems ok.

I'll need a .tar.gz of the calculation to see what is going on. I can't figure out anything from 5 poscar files.

it works? Hopefully, yes, and fantastic!

please attached your src/.objects files so I can check it for errors

??? There is no reason to build a different vasp version. The VTST code builds with vasp.6.4.3. This is likely a small problem in your build that can be easily fixed.

Ok, let's start with the first issue.

(1) download a clean version of the vtstcode and copy it from the vtstcode6.4.3 directory to your src directory. Check that it has version 4.2 listed in chain.F: VTST: version 4.2, (11/09/24)

(2) edit your src/.objects file to include the new objects, for ...

Ok, I am a complete idiot and I apologize for wasting your time here. This is all to do with a failure in my code update.

Please check out version 204, which should have a chain.F with a version: VTST: version 4.2, (11/09/24)

Hopefully this all works now. I appreciate your help to fix this.

If you can send me your chain.F and .objects file, I can take a look. Maybe also main.F.

do you need continuation \ marks after the object file lines?

This is what I have:

VTST_OBJS = bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o \
pyamff_fortran/*.o ml_pyamff.o \
opt.o

...
hamil.o \
$(VTST_OBJS) \
constrmag.o \
...

Ah, this is crazy making - your script looks perfect.

Ok, I hate to suggest this again: you did a 'make veryclean' before the build?

Just to double check, do: "rm -rf build'

and "grep -i chain_stress" src/chain.F

and make sure that you see:

SUBROUTINE chain_stress( stress )
END SUBROUTINE ...